Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_CAM_opt_methanol.com Output=Isavuconazole_GALJUC_2113413_CAM_opt_methanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-40160.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= 40162. 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=methanol) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=3,74=-40,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=3,74=-40,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.97143 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77773897 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00182 -24.79596 -24.78470 -19.22428 -14.49930 Alpha occ. eigenvalues -- -14.43406 -14.42829 -14.41826 -14.40156 -10.35611 Alpha occ. eigenvalues -- -10.35247 -10.34702 -10.34636 -10.32995 -10.31592 Alpha occ. eigenvalues -- -10.31568 -10.31213 -10.31082 -10.30845 -10.30447 Alpha occ. eigenvalues -- -10.29790 -10.29194 -10.29175 -10.29007 -10.28956 Alpha occ. eigenvalues -- -10.28353 -10.28219 -10.28091 -10.27943 -10.27727 Alpha occ. eigenvalues -- -10.25634 -8.06421 -6.02907 -6.02516 -6.02228 Alpha occ. eigenvalues -- -1.31144 -1.30601 -1.16996 -1.12259 -1.07059 Alpha occ. eigenvalues -- -1.00020 -0.99198 -0.96710 -0.96555 -0.92991 Alpha occ. eigenvalues -- -0.91093 -0.89740 -0.88468 -0.86104 -0.84974 Alpha occ. eigenvalues -- -0.83929 -0.82305 -0.81395 -0.75506 -0.73956 Alpha occ. eigenvalues -- -0.72409 -0.71116 -0.70572 -0.70305 -0.68184 Alpha occ. eigenvalues -- -0.67115 -0.66712 -0.63701 -0.63587 -0.61732 Alpha occ. eigenvalues -- -0.61225 -0.60816 -0.59492 -0.58949 -0.57473 Alpha occ. eigenvalues -- -0.56337 -0.55344 -0.55029 -0.54202 -0.53815 Alpha occ. eigenvalues -- -0.53251 -0.52985 -0.52001 -0.51404 -0.51237 Alpha occ. eigenvalues -- -0.50546 -0.50253 -0.50082 -0.49376 -0.49220 Alpha occ. eigenvalues -- -0.48558 -0.47682 -0.47274 -0.46721 -0.45256 Alpha occ. eigenvalues -- -0.45005 -0.44633 -0.44450 -0.43782 -0.43349 Alpha occ. eigenvalues -- -0.42740 -0.42590 -0.42105 -0.41207 -0.40605 Alpha occ. eigenvalues -- -0.40262 -0.39965 -0.36555 -0.35964 -0.35269 Alpha occ. eigenvalues -- -0.34946 -0.34700 -0.34473 -0.32804 -0.32309 Alpha occ. eigenvalues -- -0.32133 -0.29916 -0.28547 Alpha virt. eigenvalues -- -0.02157 0.01337 0.02454 0.03173 0.04455 Alpha virt. eigenvalues -- 0.05806 0.06143 0.08569 0.08671 0.10684 Alpha virt. eigenvalues -- 0.12917 0.13534 0.14797 0.15219 0.15759 Alpha virt. eigenvalues -- 0.16679 0.17360 0.18098 0.18319 0.18933 Alpha virt. eigenvalues -- 0.19932 0.20194 0.20449 0.20816 0.21494 Alpha virt. eigenvalues -- 0.21631 0.22277 0.22694 0.22855 0.23158 Alpha virt. eigenvalues -- 0.23822 0.24383 0.25228 0.25615 0.26335 Alpha virt. eigenvalues -- 0.27547 0.28048 0.28219 0.28875 0.30078 Alpha virt. eigenvalues -- 0.30185 0.31220 0.32027 0.32375 0.33338 Alpha virt. eigenvalues -- 0.34148 0.35183 0.35692 0.35986 0.37062 Alpha virt. eigenvalues -- 0.38115 0.38326 0.39485 0.40296 0.41658 Alpha virt. eigenvalues -- 0.42160 0.44035 0.44592 0.45213 0.45958 Alpha virt. eigenvalues -- 0.48666 0.49212 0.50083 0.51878 0.53102 Alpha virt. eigenvalues -- 0.54143 0.54645 0.54978 0.55829 0.56517 Alpha virt. eigenvalues -- 0.57060 0.57923 0.58294 0.58441 0.59303 Alpha virt. eigenvalues -- 0.59501 0.59976 0.60490 0.61362 0.61637 Alpha virt. eigenvalues -- 0.62057 0.62354 0.62712 0.63535 0.63716 Alpha virt. eigenvalues -- 0.63800 0.64244 0.64449 0.65043 0.65176 Alpha virt. eigenvalues -- 0.65573 0.65793 0.66183 0.67429 0.67841 Alpha virt. eigenvalues -- 0.68727 0.69163 0.70107 0.70621 0.70945 Alpha virt. eigenvalues -- 0.71139 0.71777 0.72220 0.73302 0.73961 Alpha virt. eigenvalues -- 0.75356 0.75683 0.75808 0.77070 0.77653 Alpha virt. eigenvalues -- 0.77970 0.79118 0.79558 0.80801 0.82018 Alpha virt. eigenvalues -- 0.82511 0.82883 0.83500 0.84044 0.84204 Alpha virt. eigenvalues -- 0.84714 0.84992 0.85169 0.85697 0.86821 Alpha virt. eigenvalues -- 0.87332 0.87374 0.87656 0.88192 0.89070 Alpha virt. eigenvalues -- 0.89229 0.89462 0.90160 0.90807 0.91535 Alpha virt. eigenvalues -- 0.92043 0.92356 0.92998 0.93375 0.94165 Alpha virt. eigenvalues -- 0.94555 0.94736 0.95775 0.96236 0.97133 Alpha virt. eigenvalues -- 0.97981 0.98153 0.99279 0.99779 1.00085 Alpha virt. eigenvalues -- 1.01086 1.02048 1.02319 1.03579 1.04204 Alpha virt. eigenvalues -- 1.05603 1.06480 1.07536 1.07675 1.08032 Alpha virt. eigenvalues -- 1.08914 1.10644 1.12503 1.14058 1.15654 Alpha virt. eigenvalues -- 1.16377 1.16812 1.17072 1.17711 1.18834 Alpha virt. eigenvalues -- 1.19758 1.20862 1.22305 1.23057 1.23837 Alpha virt. eigenvalues -- 1.25214 1.25881 1.26619 1.26972 1.28444 Alpha virt. eigenvalues -- 1.28977 1.29546 1.30739 1.33034 1.33748 Alpha virt. eigenvalues -- 1.34137 1.34862 1.35531 1.36989 1.38083 Alpha virt. eigenvalues -- 1.39822 1.40004 1.40738 1.42003 1.42124 Alpha virt. eigenvalues -- 1.43063 1.43276 1.44219 1.44719 1.45043 Alpha virt. eigenvalues -- 1.45227 1.46036 1.46866 1.47191 1.48762 Alpha virt. eigenvalues -- 1.49319 1.49782 1.50417 1.52098 1.53374 Alpha virt. eigenvalues -- 1.53588 1.54931 1.56157 1.56566 1.57150 Alpha virt. eigenvalues -- 1.57793 1.58747 1.58957 1.60249 1.60772 Alpha virt. eigenvalues -- 1.61692 1.63922 1.65734 1.66825 1.68927 Alpha virt. eigenvalues -- 1.70546 1.72964 1.73705 1.74451 1.76123 Alpha virt. eigenvalues -- 1.76580 1.80015 1.81856 1.82152 1.82859 Alpha virt. eigenvalues -- 1.83649 1.84384 1.84990 1.85978 1.86742 Alpha virt. eigenvalues -- 1.87189 1.87394 1.88746 1.89006 1.89981 Alpha virt. eigenvalues -- 1.90303 1.91138 1.92043 1.93178 1.93713 Alpha virt. eigenvalues -- 1.94106 1.94968 1.95559 1.96777 1.97829 Alpha virt. eigenvalues -- 1.98853 1.99015 2.00020 2.00584 2.00782 Alpha virt. eigenvalues -- 2.01136 2.01325 2.01848 2.02333 2.03437 Alpha virt. eigenvalues -- 2.03636 2.04025 2.04378 2.05168 2.05595 Alpha virt. eigenvalues -- 2.07472 2.07987 2.08973 2.10089 2.12075 Alpha virt. eigenvalues -- 2.12514 2.13625 2.13982 2.14235 2.15121 Alpha virt. eigenvalues -- 2.16478 2.17043 2.17545 2.18368 2.18595 Alpha virt. eigenvalues -- 2.18898 2.20752 2.21297 2.22455 2.23002 Alpha virt. eigenvalues -- 2.23815 2.25238 2.28198 2.29128 2.29912 Alpha virt. eigenvalues -- 2.30281 2.31284 2.31932 2.33731 2.34193 Alpha virt. eigenvalues -- 2.34792 2.35180 2.35990 2.36785 2.37257 Alpha virt. eigenvalues -- 2.37823 2.39115 2.39713 2.40052 2.40787 Alpha virt. eigenvalues -- 2.41796 2.42010 2.43238 2.43508 2.44341 Alpha virt. eigenvalues -- 2.46605 2.46690 2.47491 2.47626 2.48383 Alpha virt. eigenvalues -- 2.48485 2.50361 2.51253 2.52024 2.53153 Alpha virt. eigenvalues -- 2.54456 2.55754 2.56038 2.56608 2.57327 Alpha virt. eigenvalues -- 2.57840 2.58366 2.58932 2.60210 2.61048 Alpha virt. eigenvalues -- 2.62766 2.64401 2.64683 2.65078 2.66106 Alpha virt. eigenvalues -- 2.66406 2.67302 2.68713 2.69424 2.70096 Alpha virt. eigenvalues -- 2.70739 2.72066 2.72539 2.73035 2.73380 Alpha virt. eigenvalues -- 2.73805 2.76033 2.76268 2.77525 2.77885 Alpha virt. eigenvalues -- 2.79027 2.80577 2.81873 2.82586 2.83049 Alpha virt. eigenvalues -- 2.84868 2.85142 2.87270 2.88734 2.89212 Alpha virt. eigenvalues -- 2.90322 2.91052 2.92106 2.93693 2.95643 Alpha virt. eigenvalues -- 2.96863 2.98374 2.99120 3.00387 3.01686 Alpha virt. eigenvalues -- 3.03558 3.04464 3.09122 3.11114 3.13121 Alpha virt. eigenvalues -- 3.13339 3.14099 3.15302 3.15858 3.20117 Alpha virt. eigenvalues -- 3.21175 3.24938 3.25170 3.26892 3.28720 Alpha virt. eigenvalues -- 3.30359 3.32211 3.33364 3.36496 3.40354 Alpha virt. eigenvalues -- 3.43249 3.44128 3.45842 3.47131 3.53197 Alpha virt. eigenvalues -- 3.54256 3.55132 3.55692 3.56467 3.58713 Alpha virt. eigenvalues -- 3.59639 3.63831 3.65265 3.83338 3.86990 Alpha virt. eigenvalues -- 3.91402 4.01776 4.09479 4.11343 4.11762 Alpha virt. eigenvalues -- 4.15739 4.16733 4.18986 4.20758 4.21049 Alpha virt. eigenvalues -- 4.24407 4.28474 4.30543 4.32612 4.36653 Alpha virt. eigenvalues -- 4.39396 4.43831 4.46262 4.48679 4.49957 Alpha virt. eigenvalues -- 4.51213 4.53394 4.59001 4.69752 4.70435 Alpha virt. eigenvalues -- 4.74177 4.81827 4.92625 4.97605 5.36583 Alpha virt. eigenvalues -- 5.80569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.317286 -0.000075 0.000000 -0.000371 -0.000009 -0.000003 2 F -0.000075 9.092326 0.000000 0.000020 -0.000013 -0.000001 3 F 0.000000 0.000000 9.081128 0.000000 -0.000000 -0.000000 4 O -0.000371 0.000020 0.000000 8.229935 -0.002636 0.002730 5 N -0.000009 -0.000013 -0.000000 -0.002636 6.656946 0.301650 6 N -0.000003 -0.000001 -0.000000 0.002730 0.301650 6.754212 7 N -0.000000 -0.000000 0.000000 -0.000063 -0.077116 -0.069202 8 N -0.085117 -0.000000 0.000000 -0.016405 -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 0.000363 -0.118898 0.492078 11 C 0.000000 -0.000001 -0.000001 0.000774 0.399771 -0.104032 12 C 0.001314 -0.007805 0.000000 -0.058268 0.252020 -0.051003 13 C 0.001260 0.002622 -0.000030 0.234105 -0.050103 -0.002420 14 C -0.053717 -0.008444 0.000000 -0.046312 0.003772 0.000005 15 C 0.000122 -0.000117 -0.000000 -0.006605 -0.000089 0.000000 16 C 0.322232 0.000296 -0.000000 -0.009898 0.000084 -0.000049 17 C 0.310990 -0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.073639 0.000000 0.000000 0.000439 -0.000001 -0.000004 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.004195 0.000000 0.000000 0.000081 -0.000000 -0.000004 21 C 0.000244 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000016 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000054 -0.000000 -0.000000 -0.000102 0.000000 0.000003 26 C -0.000192 -0.063533 0.003562 -0.050122 -0.003884 -0.000024 27 C 0.000003 0.002793 -0.040548 -0.007609 0.000823 0.000019 28 C 0.000000 -0.000053 0.298794 0.000859 -0.000009 0.000001 29 C 0.000000 0.002795 -0.045472 -0.000003 0.000012 0.000000 30 C -0.000001 -0.043974 0.003294 -0.000065 -0.000001 0.000001 31 C -0.000029 0.288422 0.000111 0.003085 -0.001013 -0.000016 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005366 -0.047772 33 H -0.000000 -0.000090 -0.000000 0.000028 -0.042728 0.003503 34 H 0.000980 0.000001 0.000000 0.286347 -0.000785 0.003325 35 H -0.002290 0.017211 0.000000 0.003556 0.000012 -0.000002 36 H -0.028518 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000033 -0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000051 -0.000000 0.000000 0.000080 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000999 0.016872 -0.000031 0.000004 42 H -0.000000 -0.000018 -0.001185 0.000000 0.000000 -0.000000 43 H 0.000000 -0.000026 -0.000017 0.000000 0.000000 0.000000 44 H 0.000099 0.016011 -0.000000 0.003308 -0.031638 0.002926 45 H -0.000856 0.000137 -0.000000 -0.002275 -0.033973 0.004941 46 H 0.000132 -0.000005 0.000000 0.012175 -0.000002 -0.000000 47 H 0.002912 -0.000002 0.000000 0.000182 0.000001 0.000000 48 H -0.000240 0.000051 -0.000000 0.000037 0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.085117 -0.000000 -0.000000 0.000000 0.001314 2 F -0.000000 -0.000000 0.000000 0.000000 -0.000001 -0.007805 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000063 -0.016405 -0.000000 0.000363 0.000774 -0.058268 5 N -0.077116 -0.000002 -0.000000 -0.118898 0.399771 0.252020 6 N -0.069202 -0.000052 -0.000000 0.492078 -0.104032 -0.051003 7 N 6.721726 0.000000 0.000000 0.466576 0.522895 0.005755 8 N 0.000000 6.922628 -0.000000 0.000000 -0.000003 -0.005914 9 N 0.000000 -0.000000 6.658409 -0.000000 -0.000000 0.000000 10 C 0.466576 0.000000 -0.000000 4.666303 -0.118036 0.007660 11 C 0.522895 -0.000003 -0.000000 -0.118036 4.662764 -0.037466 12 C 0.005755 -0.005914 0.000000 0.007660 -0.037466 5.022444 13 C 0.000032 -0.002681 -0.000000 0.000279 -0.003926 0.341501 14 C 0.000000 -0.058311 0.000000 0.000005 0.000121 -0.065655 15 C 0.000000 -0.005088 -0.000000 -0.000000 -0.000000 0.004875 16 C -0.000000 0.427967 0.000000 0.000001 -0.000009 -0.008149 17 C 0.000000 -0.101054 -0.000000 0.000000 0.000000 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-0.000032 35 H 0.000002 0.000904 0.000139 0.004904 -0.003089 -0.003449 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 0.000071 0.000000 -0.000000 41 H 0.000009 -0.000027 -0.000017 0.000061 0.000003 0.000003 42 H -0.005365 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.550839 0.000003 -0.000000 0.000000 -0.000000 -0.000000 44 H 0.000003 0.547936 -0.020692 -0.000012 -0.000000 -0.000006 45 H -0.000000 -0.020692 0.544228 -0.000010 -0.000003 -0.000004 46 H 0.000000 -0.000012 -0.000010 0.569058 -0.027462 -0.026249 47 H -0.000000 -0.000000 -0.000003 -0.027462 0.576573 -0.026649 48 H -0.000000 -0.000006 -0.000004 -0.026249 -0.026649 0.571144 Mulliken charges: 1 1 S 0.283201 2 F -0.298513 3 F -0.298639 4 O -0.594208 5 N -0.257529 6 N -0.290811 7 N -0.499025 8 N -0.509106 9 N -0.498630 10 C 0.196472 11 C 0.273584 12 C -0.076824 13 C 0.268798 14 C -0.120720 15 C -0.309889 16 C 0.085739 17 C -0.342746 18 C 0.254456 19 C 0.235017 20 C 0.096145 21 C -0.134723 22 C -0.093578 23 C 0.079763 24 C -0.090287 25 C -0.125781 26 C -0.011483 27 C -0.163278 28 C 0.344385 29 C -0.148579 30 C -0.137657 31 C 0.304744 32 H 0.131981 33 H 0.159749 34 H 0.337137 35 H 0.135249 36 H 0.175839 37 H 0.127753 38 H 0.139648 39 H 0.138696 40 H 0.133263 41 H 0.141729 42 H 0.136062 43 H 0.139265 44 H 0.154676 45 H 0.153969 46 H 0.127644 47 H 0.122297 48 H 0.124744 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.283201 2 F -0.298513 3 F -0.298639 4 O -0.257071 5 N -0.257529 6 N -0.290811 7 N -0.499025 8 N -0.509106 9 N -0.498630 10 C 0.328453 11 C 0.433333 12 C 0.231821 13 C 0.268798 14 C 0.014529 15 C 0.064796 16 C 0.085739 17 C -0.166906 18 C 0.254456 19 C 0.235017 20 C 0.096145 21 C -0.006969 22 C 0.046070 23 C 0.079763 24 C 0.048409 25 C 0.007482 26 C -0.011483 27 C -0.021549 28 C 0.344385 29 C -0.012516 30 C 0.001608 31 C 0.304744 Electronic spatial extent (au): = 99887.5750 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.9383 Y= 0.8807 Z= -3.1525 Tot= 11.4176 Quadrupole moment (field-independent basis, Debye-Ang): XX= -200.2391 YY= -188.7804 ZZ= -231.0571 XY= -89.3054 XZ= -83.0489 YZ= -7.2696 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4531 YY= 17.9118 ZZ= -24.3649 XY= -89.3054 XZ= -83.0489 YZ= -7.2696 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -290.3337 YYY= -4962.6338 ZZZ= -3870.7935 XYY= -928.6188 XXY= -1673.7065 XXZ= -1205.1124 XZZ= -935.3666 YZZ= -1554.5137 YYZ= -1189.1335 XYZ= -516.4117 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4092.4211 YYYY= -91194.6367 ZZZZ= -58498.1971 XXXY= -2156.5661 XXXZ= -2768.5916 YYYX= -10922.0000 YYYZ= -26788.5723 ZZZX= -11793.5078 ZZZY= -23823.2177 XXYY= -16087.3752 XXZZ= -10796.5034 YYZZ= -21539.9772 XXYZ= -8437.5794 YYXZ= -4612.9031 ZZXY= -5033.7119 N-N= 3.121864083636D+03 E-N=-1.044414279339D+04 KE= 1.781628916707D+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 0.001082546 -0.000601224 0.000582466 2 9 0.001399317 -0.000436449 -0.000661151 3 9 0.003123055 -0.000947849 -0.001696392 4 8 0.003664498 0.000041033 0.000901604 5 7 0.001548713 0.002257467 -0.002155564 6 7 0.000803137 0.001364311 -0.001234916 7 7 0.003006268 0.000122182 0.001349519 8 7 0.002234052 0.000186624 -0.000628760 9 7 0.001210806 -0.000627593 0.001017251 10 6 0.002615897 0.000119479 0.001737853 11 6 -0.005577394 -0.002857088 -0.000284675 12 6 -0.002901518 -0.001089217 -0.000203524 13 6 -0.002433587 0.000799054 -0.000984470 14 6 -0.000047593 0.000410937 0.000132190 15 6 0.000184725 0.000226777 -0.000193540 16 6 -0.001936803 0.000496369 0.000229733 17 6 -0.000105597 -0.000029050 -0.000125165 18 6 -0.000534666 0.000292793 -0.000076626 19 6 -0.001790428 0.000997586 -0.001666416 20 6 -0.000393489 0.000016179 -0.000272913 21 6 -0.000789741 0.000523677 0.000925340 22 6 -0.000178038 -0.000071128 0.001493702 23 6 -0.000301153 0.000160229 -0.000203539 24 6 0.001641147 -0.000576589 -0.000778773 25 6 0.000569619 -0.000093845 -0.000266489 26 6 -0.000173706 0.000230867 0.000477551 27 6 0.000585094 0.000201067 -0.000453427 28 6 -0.003758244 0.001066223 0.002277339 29 6 0.000498626 -0.000137672 -0.000324446 30 6 -0.000147103 0.000022363 0.000025709 31 6 -0.001005615 0.000326104 0.000493108 32 1 0.000363447 0.000015724 0.000255192 33 1 -0.000298250 -0.000122194 0.000348655 34 1 -0.001808934 -0.001545794 0.000662209 35 1 0.000397231 -0.000356772 0.000149464 36 1 -0.000397586 0.000170488 0.000065444 37 1 0.000228533 -0.000342296 0.000138678 38 1 -0.000543824 0.000225855 -0.000149617 39 1 -0.000134207 0.000029584 -0.000456837 40 1 0.000332771 -0.000309189 0.000099680 41 1 -0.000062272 -0.000184250 -0.000491800 42 1 -0.000386896 0.000165793 -0.000048465 43 1 0.000237863 -0.000018889 -0.000215009 44 1 0.000508978 -0.000223624 0.000517565 45 1 -0.000489495 0.000223920 -0.000362424 46 1 -0.000046217 -0.000437813 0.000071155 47 1 0.000229311 0.000351487 0.000040242 48 1 -0.000223279 -0.000035649 -0.000056710 ------------------------------------------------------------------- Cartesian Forces: Max 0.005577394 RMS 0.001140505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004827908 RMS 0.000722866 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=-8.13840580D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05512926 RMS(Int)= 0.00059534 Iteration 2 RMS(Cart)= 0.00102449 RMS(Int)= 0.00000874 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28468 -0.00059 0.00000 -0.00188 -0.00188 3.28280 R2 3.25005 -0.00082 0.00000 -0.00258 -0.00259 3.24747 R3 2.56806 -0.00159 0.00000 -0.00299 -0.00299 2.56506 R4 2.53473 0.00366 0.00000 0.00643 0.00643 2.54115 R5 2.65062 0.00263 0.00000 0.00581 0.00581 2.65643 R6 1.84008 0.00140 0.00000 0.00266 0.00266 1.84274 R7 2.55446 0.00174 0.00000 0.00284 0.00284 2.55730 R8 2.54578 -0.00306 0.00000 -0.00571 -0.00572 2.54006 R9 2.72961 0.00258 0.00000 0.00660 0.00660 2.73620 R10 2.48877 0.00030 0.00000 0.00052 0.00052 2.48930 R11 2.56688 0.00014 0.00000 0.00061 0.00061 2.56749 R12 2.48499 0.00483 0.00000 0.00779 0.00778 2.49277 R13 2.45441 0.00090 0.00000 0.00140 0.00140 2.45582 R14 2.61004 0.00053 0.00000 0.00117 0.00117 2.61121 R15 2.18581 0.00170 0.00000 0.00131 0.00131 2.18712 R16 2.04193 0.00044 0.00000 0.00123 0.00123 2.04316 R17 2.04214 -0.00014 0.00000 -0.00039 -0.00039 2.04175 R18 2.93377 -0.00017 0.00000 -0.00060 -0.00060 2.93317 R19 2.06095 -0.00066 0.00000 -0.00188 -0.00188 2.05907 R20 2.05937 -0.00033 0.00000 -0.00096 -0.00096 2.05841 R21 2.95536 -0.00091 0.00000 -0.00341 -0.00341 2.95196 R22 2.88256 0.00069 0.00000 0.00232 0.00232 2.88487 R23 2.90065 -0.00000 0.00000 -0.00001 -0.00001 2.90064 R24 2.84695 -0.00022 0.00000 -0.00068 -0.00068 2.84627 R25 2.06457 -0.00055 0.00000 -0.00159 -0.00159 2.06298 R26 2.06145 0.00021 0.00000 0.00061 0.00061 2.06205 R27 2.06412 -0.00038 0.00000 -0.00109 -0.00109 2.06303 R28 2.06228 0.00005 0.00000 0.00013 0.00013 2.06242 R29 2.57674 0.00015 0.00000 0.00026 0.00026 2.57700 R30 2.03909 0.00022 0.00000 0.00061 0.00061 2.03971 R31 2.78484 -0.00014 0.00000 -0.00040 -0.00040 2.78444 R32 2.71176 -0.00094 0.00000 -0.00233 -0.00233 2.70943 R33 2.64196 0.00104 0.00000 0.00226 0.00226 2.64422 R34 2.64039 0.00125 0.00000 0.00270 0.00270 2.64309 R35 2.61446 -0.00022 0.00000 -0.00044 -0.00044 2.61401 R36 2.04912 -0.00027 0.00000 -0.00077 -0.00077 2.04836 R37 2.64078 0.00104 0.00000 0.00226 0.00226 2.64304 R38 2.04817 -0.00006 0.00000 -0.00017 -0.00017 2.04800 R39 2.63924 0.00083 0.00000 0.00180 0.00181 2.64105 R40 2.61636 -0.00035 0.00000 -0.00074 -0.00074 2.61561 R41 2.04822 0.00004 0.00000 0.00011 0.00011 2.04833 R42 2.04636 -0.00005 0.00000 -0.00014 -0.00014 2.04621 R43 2.63086 0.00060 0.00000 0.00131 0.00131 2.63217 R44 2.63138 0.00004 0.00000 0.00012 0.00012 2.63149 R45 2.61581 -0.00023 0.00000 -0.00049 -0.00049 2.61532 R46 2.04351 -0.00014 0.00000 -0.00039 -0.00039 2.04313 R47 2.61453 -0.00018 0.00000 -0.00042 -0.00042 2.61412 R48 2.62480 -0.00024 0.00000 -0.00053 -0.00053 2.62427 R49 2.04683 0.00006 0.00000 0.00016 0.00016 2.04699 R50 2.61140 0.00023 0.00000 0.00049 0.00049 2.61189 R51 2.04747 -0.00011 0.00000 -0.00030 -0.00030 2.04718 A1 1.56052 0.00035 0.00000 0.00087 0.00087 1.56139 A2 1.87404 -0.00180 0.00000 -0.01121 -0.01121 1.86283 A3 1.90944 -0.00045 0.00000 -0.00265 -0.00265 1.90679 A4 2.10201 0.00172 0.00000 0.00731 0.00731 2.10932 A5 2.27093 -0.00127 0.00000 -0.00464 -0.00463 2.26630 A6 1.78823 0.00224 0.00000 0.00828 0.00828 1.79651 A7 1.78706 0.00085 0.00000 0.00526 0.00525 1.79231 A8 1.96226 -0.00099 0.00000 -0.00344 -0.00344 1.95882 A9 2.01023 -0.00229 0.00000 -0.00944 -0.00944 2.00080 A10 2.12337 0.00112 0.00000 0.00457 0.00457 2.12795 A11 2.14956 0.00117 0.00000 0.00488 0.00487 2.15443 A12 1.92981 -0.00035 0.00000 -0.00143 -0.00144 1.92837 A13 2.14564 -0.00021 0.00000 -0.00171 -0.00170 2.14394 A14 2.20772 0.00056 0.00000 0.00312 0.00312 2.21085 A15 1.96745 -0.00097 0.00000 -0.00402 -0.00402 1.96343 A16 1.90700 -0.00014 0.00000 -0.00407 -0.00407 1.90292 A17 1.84983 0.00077 0.00000 0.00729 0.00730 1.85713 A18 1.92221 0.00063 0.00000 0.00228 0.00227 1.92448 A19 1.91647 0.00009 0.00000 0.00174 0.00175 1.91822 A20 1.89859 -0.00038 0.00000 -0.00316 -0.00315 1.89544 A21 1.92119 0.00000 0.00000 -0.00363 -0.00369 1.91750 A22 1.92370 -0.00082 0.00000 -0.00853 -0.00858 1.91512 A23 1.86440 0.00067 0.00000 0.00899 0.00902 1.87342 A24 1.91516 -0.00006 0.00000 -0.00372 -0.00375 1.91140 A25 1.91163 -0.00039 0.00000 0.00046 0.00048 1.91211 A26 1.92723 0.00062 0.00000 0.00675 0.00677 1.93399 A27 1.94406 0.00053 0.00000 0.00107 0.00105 1.94511 A28 1.93430 -0.00147 0.00000 -0.01148 -0.01147 1.92283 A29 1.88282 0.00044 0.00000 0.00525 0.00525 1.88807 A30 1.90901 0.00060 0.00000 0.00104 0.00102 1.91003 A31 1.90382 -0.00046 0.00000 0.00044 0.00043 1.90424 A32 1.88862 0.00037 0.00000 0.00399 0.00400 1.89262 A33 1.91899 0.00045 0.00000 0.00358 0.00357 1.92256 A34 1.93020 -0.00043 0.00000 -0.00390 -0.00390 1.92630 A35 1.93257 0.00009 0.00000 0.00102 0.00101 1.93358 A36 1.89841 -0.00011 0.00000 -0.00151 -0.00151 1.89691 A37 1.89325 -0.00002 0.00000 0.00224 0.00223 1.89547 A38 1.88953 0.00001 0.00000 -0.00143 -0.00143 1.88810 A39 1.98287 0.00032 0.00000 0.00149 0.00148 1.98435 A40 2.13324 0.00119 0.00000 0.00476 0.00474 2.13798 A41 2.16676 -0.00151 0.00000 -0.00600 -0.00602 2.16075 A42 1.92869 -0.00017 0.00000 -0.00105 -0.00105 1.92764 A43 2.11296 -0.00028 0.00000 -0.00174 -0.00174 2.11122 A44 2.24124 0.00046 0.00000 0.00288 0.00288 2.24412 A45 1.99036 0.00050 0.00000 0.00214 0.00213 1.99250 A46 2.08556 -0.00016 0.00000 -0.00068 -0.00068 2.08488 A47 2.20715 -0.00034 0.00000 -0.00142 -0.00142 2.20573 A48 2.11470 -0.00040 0.00000 -0.00164 -0.00164 2.11306 A49 2.09345 -0.00010 0.00000 -0.00047 -0.00047 2.09298 A50 2.07503 0.00050 0.00000 0.00211 0.00211 2.07714 A51 2.10851 -0.00032 0.00000 -0.00126 -0.00126 2.10725 A52 2.09567 0.00045 0.00000 0.00247 0.00247 2.09814 A53 2.07882 -0.00013 0.00000 -0.00116 -0.00116 2.07766 A54 2.09188 -0.00057 0.00000 -0.00237 -0.00237 2.08950 A55 2.10216 -0.00033 0.00000 -0.00264 -0.00264 2.09952 A56 2.08910 0.00090 0.00000 0.00502 0.00502 2.09412 A57 2.09458 -0.00042 0.00000 -0.00178 -0.00178 2.09280 A58 2.09797 -0.00080 0.00000 -0.00326 -0.00326 2.09471 A59 2.09063 0.00122 0.00000 0.00504 0.00504 2.09567 A60 2.09347 -0.00088 0.00000 -0.00384 -0.00384 2.08964 A61 2.08903 0.00092 0.00000 0.00490 0.00490 2.09393 A62 2.10068 -0.00004 0.00000 -0.00107 -0.00107 2.09961 A63 2.10678 0.00005 0.00000 0.00034 0.00034 2.10711 A64 2.08043 0.00043 0.00000 0.00266 0.00266 2.08310 A65 2.09596 -0.00048 0.00000 -0.00301 -0.00301 2.09295 A66 2.10358 0.00094 0.00000 0.00369 0.00369 2.10727 A67 2.13583 -0.00032 0.00000 -0.00134 -0.00134 2.13449 A68 2.04359 -0.00062 0.00000 -0.00232 -0.00231 2.04127 A69 2.09236 0.00003 0.00000 0.00022 0.00022 2.09259 A70 2.08746 0.00038 0.00000 0.00234 0.00234 2.08980 A71 2.10334 -0.00041 0.00000 -0.00253 -0.00254 2.10080 A72 2.07182 -0.00062 0.00000 -0.00243 -0.00243 2.06939 A73 2.07422 0.00013 0.00000 0.00057 0.00057 2.07479 A74 2.13715 0.00048 0.00000 0.00186 0.00186 2.13901 A75 2.06415 -0.00035 0.00000 -0.00170 -0.00170 2.06245 A76 2.09424 0.00060 0.00000 0.00350 0.00350 2.09774 A77 2.12480 -0.00025 0.00000 -0.00181 -0.00181 2.12299 A78 2.07865 0.00007 0.00000 0.00028 0.00028 2.07893 A79 2.12529 -0.00034 0.00000 -0.00205 -0.00205 2.12323 A80 2.07925 0.00028 0.00000 0.00177 0.00177 2.08102 A81 2.07981 -0.00044 0.00000 -0.00181 -0.00181 2.07800 A82 2.05290 0.00005 0.00000 0.00015 0.00015 2.05305 A83 2.15047 0.00038 0.00000 0.00165 0.00165 2.15212 A84 3.13959 0.00013 0.00000 0.00744 0.00744 3.14703 A85 3.14457 -0.00015 0.00000 -0.00871 -0.00871 3.13586 D1 -0.00123 -0.00003 0.00000 -0.00284 -0.00285 -0.00409 D2 3.11466 0.00009 0.00000 0.00796 0.00800 3.12266 D3 0.00742 0.00002 0.00000 0.00173 0.00173 0.00915 D4 -3.11022 -0.00007 0.00000 -0.00224 -0.00223 -3.11245 D5 1.17304 0.00087 0.00000 0.05451 0.05453 1.22756 D6 -0.94187 0.00147 0.00000 0.06707 0.06704 -0.87483 D7 -3.03606 0.00079 0.00000 0.05833 0.05834 -2.97772 D8 0.00367 0.00000 0.00000 -0.00022 -0.00022 0.00345 D9 3.10638 -0.00003 0.00000 0.00018 0.00018 3.10656 D10 -0.00550 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-0.00176 0.00960 D29 3.13798 0.00003 0.00000 0.00095 0.00096 3.13894 D30 0.87194 0.00097 0.00000 0.06373 0.06373 0.93568 D31 2.99195 -0.00009 0.00000 0.04837 0.04837 3.04032 D32 -1.17297 0.00039 0.00000 0.05466 0.05466 -1.11832 D33 3.00668 0.00058 0.00000 0.05734 0.05733 3.06401 D34 -1.15650 -0.00048 0.00000 0.04197 0.04197 -1.11453 D35 0.96176 -0.00000 0.00000 0.04826 0.04826 1.01002 D36 -1.18614 0.00056 0.00000 0.05596 0.05596 -1.13018 D37 0.93387 -0.00050 0.00000 0.04060 0.04060 0.97446 D38 3.05213 -0.00002 0.00000 0.04688 0.04689 3.09901 D39 -1.03220 -0.00052 0.00000 -0.02776 -0.02774 -1.05994 D40 1.09747 -0.00042 0.00000 -0.03372 -0.03369 1.06378 D41 -3.12107 -0.00055 0.00000 -0.03227 -0.03225 3.12987 D42 3.13249 0.00004 0.00000 -0.01532 -0.01533 3.11716 D43 -1.02102 0.00015 0.00000 -0.02128 -0.02128 -1.04231 D44 1.04362 0.00001 0.00000 -0.01982 -0.01984 1.02378 D45 1.02362 0.00018 0.00000 -0.01780 -0.01781 1.00581 D46 -3.12989 0.00028 0.00000 -0.02377 -0.02377 3.12953 D47 -1.06524 0.00015 0.00000 -0.02231 -0.02232 -1.08757 D48 -0.02402 -0.00000 0.00000 0.02415 0.02417 0.00014 D49 3.13876 -0.00003 0.00000 0.02201 0.02202 -3.12240 D50 2.05626 0.00017 0.00000 0.02524 0.02524 2.08151 D51 -1.06414 0.00015 0.00000 0.02310 0.02309 -1.04104 D52 -2.11596 0.00024 0.00000 0.02522 0.02520 -2.09075 D53 1.04683 0.00021 0.00000 0.02308 0.02306 1.06989 D54 0.99416 -0.00038 0.00000 0.00223 0.00223 0.99639 D55 3.09096 -0.00050 0.00000 0.00017 0.00016 3.09112 D56 -1.09771 -0.00071 0.00000 -0.00350 -0.00351 -1.10122 D57 -1.15008 0.00071 0.00000 0.01533 0.01534 -1.13474 D58 0.94672 0.00059 0.00000 0.01327 0.01327 0.95999 D59 3.04123 0.00039 0.00000 0.00960 0.00960 3.05083 D60 3.07053 0.00019 0.00000 0.00965 0.00965 3.08019 D61 -1.11585 0.00007 0.00000 0.00759 0.00759 -1.10827 D62 0.97866 -0.00013 0.00000 0.00392 0.00392 0.98257 D63 2.37697 0.00009 0.00000 0.02707 0.02707 2.40404 D64 -0.79307 0.00025 0.00000 0.03917 0.03916 -0.75391 D65 -1.75618 0.00018 0.00000 0.02146 0.02146 -1.73472 D66 1.35696 0.00035 0.00000 0.03355 0.03356 1.39052 D67 0.31586 0.00018 0.00000 0.02489 0.02490 0.34075 D68 -2.85418 0.00035 0.00000 0.03699 0.03699 -2.81719 D69 -0.01204 -0.00002 0.00000 -0.00042 -0.00042 -0.01246 D70 -3.13743 -0.00006 0.00000 -0.00338 -0.00338 -3.14081 D71 3.10336 0.00007 0.00000 0.00384 0.00384 3.10721 D72 -0.02203 0.00002 0.00000 0.00088 0.00089 -0.02114 D73 2.84289 -0.00002 0.00000 -0.00042 -0.00042 2.84247 D74 -0.30290 0.00002 0.00000 0.00150 0.00150 -0.30140 D75 -0.31570 0.00003 0.00000 0.00270 0.00270 -0.31300 D76 2.82169 0.00007 0.00000 0.00463 0.00463 2.82632 D77 3.12498 0.00006 0.00000 0.00278 0.00278 3.12776 D78 -0.03731 0.00013 0.00000 0.00588 0.00588 -0.03143 D79 -0.01245 0.00002 0.00000 0.00088 0.00088 -0.01158 D80 3.10844 0.00009 0.00000 0.00398 0.00398 3.11242 D81 -3.12799 -0.00006 0.00000 -0.00311 -0.00311 -3.13109 D82 0.00774 -0.00010 0.00000 -0.00474 -0.00474 0.00300 D83 0.00950 -0.00003 0.00000 -0.00123 -0.00123 0.00827 D84 -3.13796 -0.00007 0.00000 -0.00287 -0.00287 -3.14082 D85 0.00644 0.00001 0.00000 0.00045 0.00045 0.00689 D86 3.13831 0.00003 0.00000 0.00127 0.00127 3.13958 D87 -3.11464 -0.00007 0.00000 -0.00266 -0.00266 -3.11731 D88 0.01723 -0.00004 0.00000 -0.00185 -0.00185 0.01538 D89 3.14143 -0.00003 0.00000 -0.00154 -0.00154 3.13989 D90 0.00265 -0.00003 0.00000 -0.00145 -0.00145 0.00120 D91 0.00949 -0.00005 0.00000 -0.00231 -0.00231 0.00718 D92 -3.12929 -0.00005 0.00000 -0.00222 -0.00222 -3.13151 D93 3.13886 0.00003 0.00000 0.00119 0.00119 3.14005 D94 -0.00076 0.00006 0.00000 0.00281 0.00281 0.00205 D95 -0.00556 0.00002 0.00000 0.00110 0.00110 -0.00446 D96 3.13800 0.00006 0.00000 0.00272 0.00272 3.14073 D97 -0.00059 0.00001 0.00000 0.00025 0.00025 -0.00035 D98 -3.13627 0.00004 0.00000 0.00188 0.00187 -3.13440 D99 3.13901 -0.00003 0.00000 -0.00138 -0.00138 3.13764 D100 0.00334 0.00001 0.00000 0.00025 0.00025 0.00359 D101 -3.12329 -0.00003 0.00000 -0.00183 -0.00184 -3.12513 D102 0.01154 0.00012 0.00000 0.00455 0.00456 0.01610 D103 -0.00180 -0.00000 0.00000 0.00021 0.00021 -0.00160 D104 3.13303 0.00015 0.00000 0.00659 0.00660 3.13963 D105 -0.01582 0.00009 0.00000 0.00387 0.00387 -0.01196 D106 3.12174 0.00005 0.00000 0.00194 0.00194 3.12369 D107 -3.13691 0.00004 0.00000 0.00173 0.00173 -3.13518 D108 0.00066 0.00000 0.00000 -0.00020 -0.00020 0.00046 D109 -3.13993 -0.00003 0.00000 -0.00137 -0.00137 -3.14130 D110 0.00179 -0.00000 0.00000 -0.00016 -0.00016 0.00162 D111 0.00849 -0.00018 0.00000 -0.00783 -0.00782 0.00067 D112 -3.13298 -0.00015 0.00000 -0.00663 -0.00662 -3.13960 D113 3.14122 0.00003 0.00000 0.00130 0.00131 -3.14066 D114 -0.00179 0.00005 0.00000 0.00185 0.00185 0.00006 D115 -0.00049 0.00000 0.00000 0.00010 0.00010 -0.00040 D116 3.13968 0.00001 0.00000 0.00065 0.00065 3.14033 D117 -0.00068 -0.00000 0.00000 -0.00008 -0.00008 -0.00076 D118 -3.14119 -0.00002 0.00000 -0.00081 -0.00081 3.14118 D119 -3.14083 -0.00002 0.00000 -0.00064 -0.00064 -3.14147 D120 0.00184 -0.00003 0.00000 -0.00138 -0.00137 0.00047 D121 3.13822 -0.00004 0.00000 -0.00176 -0.00177 3.13646 D122 0.00060 0.00000 0.00000 0.00014 0.00014 0.00073 D123 -0.00442 -0.00002 0.00000 -0.00105 -0.00105 -0.00548 D124 3.14114 0.00002 0.00000 0.00085 0.00085 -3.14120 Item Value Threshold Converged? Maximum Force 0.004828 0.000002 NO RMS Force 0.000723 0.000001 NO Maximum Displacement 0.225191 0.000006 NO RMS Displacement 0.055113 0.000004 NO Predicted change in Energy=-4.283167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998223 7.884635 6.660188 2 9 0 -1.966917 10.865611 2.833462 3 9 0 2.366021 9.356651 -0.044592 4 8 0 1.047016 8.387733 4.476314 5 7 0 1.110546 11.165146 5.106508 6 7 0 2.110779 10.884315 5.973686 7 7 0 2.725481 12.545349 4.582122 8 7 0 -0.500647 7.384647 6.477703 9 7 0 3.814856 4.332900 11.973031 10 6 0 3.052883 11.735492 5.622742 11 6 0 1.500401 12.155948 4.286115 12 6 0 -0.123026 10.407203 5.125043 13 6 0 -0.078188 9.176574 4.180181 14 6 0 -1.378408 8.330373 4.363364 15 6 0 -1.396099 7.117807 3.422381 16 6 0 -1.495252 7.859896 5.789399 17 6 0 -2.201947 7.202421 8.021700 18 6 0 -0.878819 7.010617 7.753020 19 6 0 3.017877 4.785148 11.266057 20 6 0 0.126489 6.446443 8.670712 21 6 0 -0.107133 6.386113 10.049012 22 6 0 0.834671 5.840179 10.902483 23 6 0 2.037971 5.349941 10.384873 24 6 0 2.286914 5.413409 9.011107 25 6 0 1.335964 5.958189 8.165703 26 6 0 0.063612 9.646985 2.734794 27 6 0 1.168292 9.277579 1.971023 28 6 0 1.288912 9.729987 0.668662 29 6 0 0.346501 10.550673 0.075417 30 6 0 -0.759424 10.928125 0.825719 31 6 0 -0.877231 10.473287 2.125559 32 1 0 4.004091 11.778605 6.134915 33 1 0 0.866002 12.556774 3.508784 34 1 0 0.877394 7.970118 5.341022 35 1 0 -2.234870 8.969121 4.139218 36 1 0 -2.746724 6.966935 8.923253 37 1 0 -1.026096 6.783449 10.464421 38 1 0 0.647063 5.798779 11.969071 39 1 0 3.220348 5.033730 8.611796 40 1 0 1.522825 6.002803 7.100073 41 1 0 1.927471 8.638489 2.400151 42 1 0 0.480020 10.883296 -0.946785 43 1 0 -1.531334 11.569328 0.417558 44 1 0 -0.947787 11.064108 4.850278 45 1 0 -0.267513 10.079803 6.153844 46 1 0 -0.512798 6.499300 3.589492 47 1 0 -2.286361 6.511559 3.600498 48 1 0 -1.404964 7.437435 2.378886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.959197 0.000000 3 F 8.711831 5.416134 0.000000 4 O 4.624540 4.233514 4.808031 0.000000 5 N 5.482486 3.837609 5.601848 2.848720 0.000000 6 N 5.964165 5.146743 6.214384 3.099458 1.353266 7 N 7.668206 5.281849 5.630585 4.484886 2.188139 8 N 2.553659 5.248576 7.392354 2.721580 4.332239 9 N 9.341261 12.634751 13.105741 8.961214 10.056938 10 C 7.247156 5.808198 6.184605 4.067590 2.089129 11 C 6.642134 3.974603 5.228803 3.800155 1.344142 12 C 4.121501 2.976814 5.833021 2.422417 1.447937 13 C 4.043036 2.869459 4.884188 1.405721 2.495114 14 C 2.845678 3.019002 5.874016 2.428730 3.844879 15 C 3.692996 3.836495 5.584430 2.948271 5.049803 16 C 1.737183 4.241976 7.154380 2.909628 4.263942 17 C 1.718485 6.355471 9.516938 4.952826 5.930780 18 C 2.539697 6.344051 8.765592 4.042535 5.312411 19 C 8.186227 11.529478 12.216969 7.934956 9.070961 20 C 3.984272 7.614781 9.457342 4.712637 5.994838 21 C 4.699798 8.694186 10.808396 6.032703 6.982138 22 C 6.071898 9.910246 11.599528 6.915979 7.875577 23 C 6.757307 10.172785 11.177435 6.717234 7.908088 24 C 6.290187 9.272803 9.877302 5.563119 7.050689 25 C 4.976238 7.963957 8.945362 4.426936 6.043334 26 C 5.281043 2.370198 3.620824 2.363406 3.004315 27 C 6.425605 3.618727 2.345956 2.661394 3.660261 28 C 7.594947 4.071416 1.344721 4.044548 4.667545 29 C 7.852015 3.613572 2.349160 4.953476 5.125741 30 C 6.950977 2.343711 3.604911 4.800382 4.677406 31 C 5.635830 1.357373 4.058955 3.684876 3.649108 32 H 8.029402 6.883756 6.836333 4.795129 3.131541 33 H 6.833188 3.367718 5.011719 4.283665 2.132874 34 H 4.094864 4.770937 5.757023 0.975138 3.212096 35 H 2.848527 2.318075 6.230782 3.349989 4.117037 36 H 2.454973 7.272780 10.595902 6.015513 6.860835 37 H 4.424261 8.705213 11.338746 6.536738 7.243738 38 H 6.769279 10.768706 12.646792 7.937509 8.723960 39 H 7.113864 9.711215 9.713422 5.751079 7.371063 40 H 4.916774 7.350454 7.937601 3.577485 5.549240 41 H 6.555812 4.507116 2.585508 2.269038 3.791534 42 H 8.885728 4.503119 2.588744 5.996609 6.092566 43 H 7.395887 2.553731 4.505430 5.765755 5.397142 44 H 4.193936 2.268386 6.152762 3.358880 2.076680 45 H 3.540046 3.811877 6.773408 2.721249 2.043019 46 H 4.186366 4.663766 5.445972 2.604929 5.167853 47 H 3.428380 4.432625 6.559411 3.924090 5.955075 48 H 4.589989 3.503544 4.876162 3.363700 5.259614 6 7 8 9 10 6 N 0.000000 7 N 2.252408 0.000000 8 N 4.395595 6.374478 0.000000 9 N 9.045278 11.102098 7.624654 0.000000 10 C 1.317278 1.358657 5.682287 9.782900 0.000000 11 C 2.199433 1.319119 5.618946 11.209168 2.091304 12 C 2.436743 3.602835 3.332886 9.964888 3.478283 13 C 3.305241 4.401223 2.944160 9.967220 4.293326 14 C 4.614129 5.886915 2.476952 10.042749 5.728630 15 C 5.744035 6.913076 3.195001 10.393430 6.779236 16 C 4.710046 6.420714 1.299562 8.881117 5.977754 17 C 6.029122 8.040965 2.304681 7.749134 7.342817 18 C 5.206656 7.326583 1.381791 6.856329 6.505444 19 C 8.125999 10.246033 6.485811 1.157374 8.952961 20 C 5.559323 7.788965 2.466336 5.382975 6.769634 21 C 6.462294 8.709005 3.729099 4.826958 7.628462 22 C 7.166924 9.406457 4.873104 3.507059 8.218932 23 C 7.077653 9.269222 5.084347 2.591127 8.030143 24 C 6.260013 8.406712 4.251401 3.503584 7.213630 25 C 5.447201 7.626499 2.873546 4.825164 6.541536 26 C 4.026450 4.347261 4.409753 11.298510 4.651649 27 C 4.414884 4.463294 5.165144 11.467097 4.788327 28 C 5.491012 5.030423 6.515220 12.778798 5.628192 29 C 6.165515 5.472537 7.192402 13.865187 6.284991 30 C 5.894197 5.373131 6.675936 13.736215 6.180369 31 C 4.889298 4.827802 5.350016 12.517697 5.410106 32 H 2.100090 2.152651 6.302145 9.463505 1.081193 33 H 3.228363 2.147055 6.118260 12.164346 3.150519 34 H 3.227080 4.992403 1.879845 8.114282 4.357769 35 H 5.090964 6.131122 3.314604 10.929884 6.149308 36 H 6.902257 8.939191 3.346650 7.700235 8.201704 37 H 6.842791 9.048495 4.065890 5.631687 8.037578 38 H 7.996861 10.217781 5.829866 3.490520 9.017118 39 H 6.513073 8.538594 4.891520 3.484609 7.340034 40 H 5.044166 7.112761 2.528098 5.638058 6.114517 41 H 4.224629 4.545478 4.908595 10.664912 4.609020 42 H 7.110014 6.194621 8.265910 14.864402 7.106655 43 H 6.678682 6.034623 7.436344 14.645019 6.938054 44 H 3.263311 3.969746 4.048071 10.896124 4.129505 45 H 2.517135 4.184165 2.724537 9.140873 3.748120 46 H 5.638785 6.930113 3.020886 9.680166 6.653262 47 H 6.639869 7.904983 3.497051 10.586345 7.738635 48 H 6.096230 6.928607 4.197722 11.354834 6.990585 11 12 13 14 15 11 C 0.000000 12 C 2.529313 0.000000 13 C 3.373401 1.552167 0.000000 14 C 4.788374 2.543493 1.562108 0.000000 15 C 5.875254 3.916618 2.559232 1.534952 0.000000 16 C 5.448840 2.968694 2.516206 1.506180 2.482600 17 C 7.224915 4.794076 4.812993 3.915855 4.670149 18 C 6.644888 4.360537 4.254122 3.671664 4.362741 19 C 10.264064 8.898585 8.892687 8.918695 9.297728 20 C 7.328763 5.321808 5.259313 4.936310 5.505814 21 C 8.311807 6.357271 6.498515 6.141896 6.790365 22 C 9.171066 7.426554 7.560039 7.338860 7.909526 23 C 9.154537 7.609968 7.590748 7.537452 7.962065 24 C 8.270790 6.771062 6.564523 6.598847 6.906766 25 C 7.313717 5.582830 5.314341 5.239547 5.595355 26 C 3.281136 2.515165 1.526609 2.542661 3.000045 27 C 3.708768 3.590459 2.538561 3.620245 3.653375 28 C 4.360732 4.723507 3.808673 4.767004 4.649272 29 C 4.651706 5.073437 4.349436 5.127527 5.101312 30 C 4.311462 4.377277 3.845053 4.432425 4.654732 31 C 3.626635 3.093557 2.557617 3.138635 3.634586 32 H 3.135109 4.464715 5.220781 6.633249 7.631706 33 H 1.080448 2.865506 3.573237 4.861085 5.891258 34 H 4.361437 2.643268 1.927751 2.484802 3.094574 35 H 4.912198 2.738580 2.167024 1.091682 2.155170 36 H 8.152728 5.757224 5.873698 4.952156 5.666264 37 H 8.568453 6.515833 6.790968 6.303967 7.059676 38 H 10.008476 8.286816 8.520698 8.267907 8.885959 39 H 8.508567 7.225635 6.905267 7.075704 7.251551 40 H 6.766096 5.099834 4.600200 4.617826 4.825845 41 H 4.013946 3.841604 2.735089 3.857198 3.795200 42 H 5.481247 6.120247 5.432336 6.178094 6.065339 43 H 4.949876 5.049186 4.689801 5.107210 5.372456 44 H 2.739346 1.089611 2.183579 2.809951 4.220564 45 H 3.305194 1.089265 2.178764 2.738688 4.184259 46 H 6.044495 4.216816 2.775895 2.168176 1.091191 47 H 6.831454 4.709596 3.509183 2.171274 1.091709 48 H 5.860292 4.243143 2.833655 2.176280 1.091385 16 17 18 19 20 16 C 0.000000 17 C 2.432048 0.000000 18 C 2.226448 1.363688 0.000000 19 C 7.734093 6.604212 5.698981 0.000000 20 C 3.595811 2.532653 1.473464 4.225618 0.000000 21 C 4.716271 3.027309 2.501417 3.716177 1.399261 22 C 5.970881 4.401779 3.771617 2.451870 2.418653 23 C 6.316796 5.195495 4.265227 1.433769 2.791850 24 C 5.538003 4.932480 3.762409 2.452309 2.418773 25 C 4.156813 3.753087 2.486600 3.717129 1.398662 26 C 3.867086 6.249802 5.746408 10.254149 6.744074 27 C 4.866651 7.230179 6.539210 10.488115 7.347552 28 C 6.121336 8.523019 7.891904 11.821401 8.727295 29 C 6.578900 8.991596 8.542774 12.868876 9.527445 30 C 5.881632 8.230668 7.959185 12.688769 9.078229 31 C 4.542630 6.871530 6.607451 11.448821 7.749965 32 H 6.761541 7.938282 7.013899 8.729816 7.063853 33 H 5.730392 7.645118 7.198458 11.189460 8.032965 34 H 2.417155 4.154243 3.134113 7.059160 3.737951 35 H 2.121442 4.265675 4.328300 9.792284 5.698628 36 H 3.490645 1.079367 2.204637 6.593903 2.930878 37 H 4.820236 2.743182 2.724883 4.581435 2.158568 38 H 6.857555 5.066438 4.644562 2.672534 3.401417 39 H 6.179807 5.869643 4.631280 2.673554 3.401645 40 H 3.778286 4.020249 2.685130 4.590565 2.147900 41 H 4.879369 7.121531 6.259268 9.728387 6.882480 42 H 7.643221 10.058604 9.619287 13.884583 10.597494 43 H 6.528236 8.794463 8.661214 13.579777 9.854282 44 H 3.383584 5.152035 4.986126 9.813972 6.088728 45 H 2.562841 3.938306 3.514394 8.059894 4.437474 46 H 2.766953 4.795005 4.210746 8.621696 5.121550 47 H 2.689824 4.475651 4.412898 9.480307 5.615438 48 H 3.437764 5.703662 5.416670 10.275113 6.550914 21 22 23 24 25 21 C 0.000000 22 C 1.383275 0.000000 23 C 2.405811 1.398637 0.000000 24 C 2.784755 2.422488 1.397581 0.000000 25 C 2.410912 2.784813 2.405721 1.384124 0.000000 26 C 8.010008 9.044194 8.993685 7.890395 6.687366 27 C 8.674168 9.575907 9.326068 8.108385 7.029973 28 C 10.055914 10.957556 10.684130 9.445911 8.392514 29 C 10.817668 11.817463 11.670200 10.488243 9.355356 30 C 10.301675 11.400418 11.415734 10.329223 9.108584 31 C 8.948696 10.071281 10.147085 9.111803 7.859242 32 H 7.829514 8.248626 7.953332 7.192836 6.717160 33 H 9.044260 9.989015 10.029584 9.128100 8.090061 34 H 5.063945 5.955528 5.801094 4.689673 3.498138 35 H 6.791529 8.059412 8.388316 7.538231 6.166779 36 H 2.927820 4.244211 5.257786 5.268651 4.273148 37 H 1.083944 2.131692 3.383752 3.868484 3.397717 38 H 2.144854 1.083753 2.155404 3.403994 3.868540 39 H 3.868676 3.404271 2.154485 1.083930 2.145816 40 H 3.391155 3.867599 3.388438 2.140857 1.082809 41 H 8.229088 9.017450 8.636118 7.364447 6.385568 42 H 11.894409 12.882700 12.706364 11.504092 10.393592 43 H 11.029913 12.180098 12.278765 11.239370 9.986993 44 H 7.043946 8.191201 8.496952 7.726978 6.502151 45 H 5.370420 6.460557 6.751923 6.038566 4.858644 46 H 6.473236 7.465250 7.348786 6.197698 4.965122 47 H 6.807944 7.969352 8.128772 7.169063 5.853935 48 H 7.849871 8.956500 8.961431 7.855762 6.571766 26 27 28 29 30 26 C 0.000000 27 C 1.392883 0.000000 28 C 2.403570 1.383967 0.000000 29 C 2.822936 2.426815 1.383331 0.000000 30 C 2.441983 2.784262 2.378210 1.388702 0.000000 31 C 1.392527 2.374397 2.714262 2.388847 1.382151 32 H 5.624233 5.624490 6.438086 7.183544 7.183451 33 H 3.116049 3.634448 4.029376 4.010278 3.534593 34 H 3.204145 3.626427 5.009734 5.887929 5.640651 35 H 2.777576 4.046941 5.004070 5.067471 4.122367 36 H 7.306003 8.306620 9.594743 10.034711 9.230951 37 H 8.314711 9.119969 10.488004 11.135861 10.495429 38 H 10.021026 10.598806 11.981886 12.811317 12.347579 39 H 8.110872 8.143774 9.427547 10.562453 10.545401 40 H 5.870692 6.095655 7.437047 8.450601 8.296686 41 H 2.145465 1.081176 2.144103 3.400045 3.865318 42 H 3.905878 3.400830 2.143384 1.083218 2.163331 43 H 3.407175 3.866955 3.376391 2.163558 1.083319 44 H 2.739788 3.994945 4.926319 4.973741 4.031259 45 H 3.462207 4.494563 5.712447 6.127480 5.417615 46 H 3.312201 3.628269 4.713251 5.431458 5.226256 47 H 4.012818 4.716002 5.633517 5.972654 5.434795 48 H 2.676844 3.189690 3.929074 4.250394 3.874786 31 32 33 34 35 31 C 0.000000 32 H 6.450279 0.000000 33 H 3.048457 4.165298 0.000000 34 H 4.436639 4.991099 4.939093 0.000000 35 H 2.856663 7.127457 4.783734 3.482604 0.000000 36 H 7.873891 8.746456 8.579893 5.193553 5.211309 37 H 9.119961 8.306563 9.235378 5.592913 6.800478 38 H 11.003146 9.003629 10.830276 6.978452 8.925425 39 H 9.404797 7.227900 9.390414 4.980941 8.077789 40 H 7.105722 6.359883 7.502221 2.716831 5.629031 41 H 3.362773 5.302937 4.208175 3.193447 4.523136 42 H 3.383716 7.960599 4.775103 6.941255 6.074711 43 H 2.132234 7.960709 4.034594 6.557193 4.594212 44 H 2.788932 5.165452 2.705086 3.625588 2.559523 45 H 4.093124 4.597051 3.796918 2.534218 3.027017 46 H 4.250703 7.399495 6.212937 2.676528 3.060677 47 H 4.456050 8.586899 6.818389 3.894376 2.516443 48 H 3.091775 7.887419 5.713282 3.777189 2.476605 36 37 38 39 40 36 H 0.000000 37 H 2.317202 0.000000 38 H 4.707376 2.456218 0.000000 39 H 6.280146 4.952375 4.298650 0.000000 40 H 4.741581 4.292463 4.951336 2.471031 0.000000 41 H 8.197137 8.786192 10.063181 7.297283 5.403688 42 H 11.098081 12.218541 13.881626 11.536606 9.468821 43 H 9.747104 11.139989 13.095117 11.508173 9.217923 44 H 6.050795 7.060366 8.996913 8.239407 6.064842 45 H 4.848305 5.479277 7.278769 6.608295 4.552208 46 H 5.801562 6.899918 8.488425 6.427116 4.088332 47 H 5.361998 6.983955 8.896406 7.590845 5.197668 48 H 6.697046 8.120782 9.943221 8.125298 5.737571 41 42 43 44 45 41 H 0.000000 42 H 4.282085 0.000000 43 H 4.948113 2.525394 0.000000 44 H 4.489305 5.973045 4.499420 0.000000 45 H 4.580999 7.184938 6.059777 1.769438 0.000000 46 H 3.456237 6.386150 6.066610 4.755656 4.410904 47 H 4.870426 6.887868 6.023471 4.907080 4.829875 48 H 3.542331 5.146572 4.575513 4.412431 4.746179 46 47 48 46 H 0.000000 47 H 1.773639 0.000000 48 H 1.772462 1.768175 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300588 0.0731442 0.0658433 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.1801177512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.045045 -0.016536 0.020799 Rot= 0.999999 0.000621 0.000472 -0.000860 Ang= 0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1108 581. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2604 443. Error on total polarization charges = 0.01085 SCF Done: E(RCAM-B3LYP) = -1794.77794437 A.U. after 11 cycles NFock= 11 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 0.001017961 -0.000460405 -0.000516006 2 9 -0.000059827 -0.000613141 -0.000211564 3 9 0.000880792 -0.000324756 -0.000491848 4 8 0.002847991 0.002567784 -0.003613199 5 7 0.002754115 0.000752480 0.000929221 6 7 -0.000391128 -0.001256291 0.001315325 7 7 0.000889112 0.001440742 -0.000515918 8 7 -0.001161864 -0.001156597 0.001544332 9 7 -0.000180527 -0.000205894 0.000204769 10 6 -0.002439842 -0.000092203 -0.001665846 11 6 -0.000249660 -0.000588627 0.000575756 12 6 -0.000524447 -0.000142783 -0.000545644 13 6 -0.000267762 0.000259847 0.000062611 14 6 0.000648367 -0.000039484 -0.000579565 15 6 -0.000335105 -0.000002446 -0.000112930 16 6 -0.002813259 0.001219813 0.000096918 17 6 0.000488118 0.000050168 -0.000243388 18 6 0.000169170 -0.000290202 0.000886953 19 6 0.000537176 0.000333090 -0.000324946 20 6 0.000195488 -0.000096290 -0.000013845 21 6 -0.000125217 0.000104720 -0.000278904 22 6 0.000405414 -0.000203116 0.000040683 23 6 -0.000595001 -0.000006383 0.000157315 24 6 0.000332191 -0.000198073 0.000228697 25 6 -0.000451031 0.000265056 0.000107025 26 6 0.000002702 -0.000433734 0.000368415 27 6 -0.000109906 -0.000197003 0.000121603 28 6 -0.001302691 0.000480829 0.000926963 29 6 0.000494037 -0.000160586 -0.000330213 30 6 -0.000093021 -0.000001626 0.000110375 31 6 -0.000499014 0.000001835 0.000258175 32 1 -0.000203061 -0.000060755 -0.000077798 33 1 0.000339592 0.000255705 0.000065215 34 1 -0.000518442 -0.001512753 0.001760151 35 1 -0.000176792 0.000175113 -0.000138708 36 1 -0.000015158 0.000050124 -0.000105186 37 1 0.000020946 -0.000042714 -0.000026531 38 1 0.000007209 -0.000003743 -0.000082325 39 1 -0.000097376 0.000025296 0.000040806 40 1 0.000084039 -0.000149148 0.000027305 41 1 0.000107982 -0.000099914 0.000062637 42 1 -0.000126377 0.000040077 0.000046358 43 1 0.000029023 0.000002368 -0.000051776 44 1 0.000426292 0.000322001 0.000061661 45 1 0.000215862 0.000049415 -0.000166331 46 1 -0.000034239 -0.000001290 0.000010699 47 1 -0.000084772 -0.000096048 -0.000006738 48 1 -0.000038059 0.000039543 0.000089244 ------------------------------------------------------------------- Cartesian Forces: Max 0.003613199 RMS 0.000770241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003281570 RMS 0.000652903 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= -2.05D-04 DEPred=-4.28D-04 R= 4.80D-01 Trust test= 4.80D-01 RLast= 2.31D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00217 0.00268 0.00303 0.00478 0.00694 Eigenvalues --- 0.01053 0.01115 0.01253 0.01323 0.01478 Eigenvalues --- 0.01626 0.01652 0.01688 0.01716 0.01811 Eigenvalues --- 0.02035 0.02119 0.02128 0.02177 0.02183 Eigenvalues --- 0.02205 0.02212 0.02213 0.02223 0.02237 Eigenvalues --- 0.02243 0.02244 0.02259 0.02267 0.02271 Eigenvalues --- 0.02273 0.02286 0.02298 0.02302 0.02384 Eigenvalues --- 0.02480 0.02539 0.02574 0.04189 0.04387 Eigenvalues --- 0.04660 0.05119 0.05375 0.05550 0.05606 Eigenvalues --- 0.05818 0.06661 0.07263 0.09537 0.12730 Eigenvalues --- 0.15367 0.15997 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16411 Eigenvalues --- 0.17231 0.17603 0.18957 0.21983 0.22122 Eigenvalues --- 0.22368 0.22855 0.23419 0.23522 0.23650 Eigenvalues --- 0.23815 0.24330 0.24515 0.24718 0.24992 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26116 0.27419 0.28968 0.29295 Eigenvalues --- 0.30551 0.31114 0.32761 0.34142 0.34542 Eigenvalues --- 0.34658 0.34685 0.34715 0.34822 0.35077 Eigenvalues --- 0.35398 0.35477 0.35533 0.35554 0.35582 Eigenvalues --- 0.35625 0.35648 0.35845 0.35909 0.36062 Eigenvalues --- 0.36226 0.38258 0.40302 0.42156 0.42796 Eigenvalues --- 0.43308 0.43522 0.44357 0.46063 0.46152 Eigenvalues --- 0.46974 0.47085 0.47180 0.47219 0.47422 Eigenvalues --- 0.48242 0.48420 0.48597 0.50018 0.51664 Eigenvalues --- 0.52301 0.53270 0.54130 0.56043 0.59422 Eigenvalues --- 0.62504 0.64935 1.29842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.61290247D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.92725 0.07275 Iteration 1 RMS(Cart)= 0.07891386 RMS(Int)= 0.00104650 Iteration 2 RMS(Cart)= 0.00191593 RMS(Int)= 0.00000840 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28280 -0.00101 0.00014 -0.00324 -0.00310 3.27970 R2 3.24747 0.00012 0.00019 -0.00171 -0.00152 3.24594 R3 2.56506 -0.00024 0.00022 -0.00237 -0.00216 2.56291 R4 2.54115 0.00106 -0.00047 0.00567 0.00520 2.54635 R5 2.65643 0.00088 -0.00042 0.00530 0.00487 2.66130 R6 1.84274 0.00230 -0.00019 0.00464 0.00445 1.84719 R7 2.55730 -0.00108 -0.00021 0.00072 0.00052 2.55782 R8 2.54006 0.00013 0.00042 -0.00382 -0.00340 2.53666 R9 2.73620 0.00082 -0.00048 0.00594 0.00546 2.74167 R10 2.48930 0.00005 -0.00004 0.00039 0.00035 2.48965 R11 2.56749 -0.00009 -0.00004 0.00031 0.00027 2.56776 R12 2.49277 -0.00061 -0.00057 0.00483 0.00426 2.49703 R13 2.45582 0.00135 -0.00010 0.00234 0.00224 2.45805 R14 2.61121 0.00027 -0.00009 0.00120 0.00112 2.61232 R15 2.18712 0.00008 -0.00010 0.00095 0.00086 2.18798 R16 2.04316 -0.00022 -0.00009 0.00047 0.00038 2.04354 R17 2.04175 -0.00015 0.00003 -0.00054 -0.00051 2.04124 R18 2.93317 0.00050 0.00004 0.00074 0.00078 2.93395 R19 2.05907 -0.00014 0.00014 -0.00158 -0.00144 2.05763 R20 2.05841 -0.00020 0.00007 -0.00103 -0.00096 2.05745 R21 2.95196 0.00231 0.00025 0.00319 0.00343 2.95539 R22 2.88487 -0.00123 -0.00017 -0.00101 -0.00118 2.88369 R23 2.90064 0.00007 0.00000 0.00014 0.00014 2.90078 R24 2.84627 0.00206 0.00005 0.00367 0.00372 2.84999 R25 2.06298 0.00027 0.00012 -0.00061 -0.00050 2.06248 R26 2.06205 -0.00002 -0.00004 0.00038 0.00033 2.06238 R27 2.06303 0.00012 0.00008 -0.00053 -0.00046 2.06258 R28 2.06242 -0.00007 -0.00001 -0.00004 -0.00005 2.06237 R29 2.57700 -0.00060 -0.00002 -0.00064 -0.00066 2.57634 R30 2.03971 -0.00009 -0.00004 0.00027 0.00022 2.03993 R31 2.78444 0.00021 0.00003 0.00010 0.00013 2.78457 R32 2.70943 0.00012 0.00017 -0.00143 -0.00126 2.70817 R33 2.64422 -0.00014 -0.00016 0.00139 0.00122 2.64544 R34 2.64309 -0.00017 -0.00020 0.00165 0.00146 2.64454 R35 2.61401 0.00025 0.00003 0.00002 0.00005 2.61407 R36 2.04836 -0.00004 0.00006 -0.00061 -0.00056 2.04780 R37 2.64304 -0.00033 -0.00016 0.00110 0.00094 2.64398 R38 2.04800 -0.00008 0.00001 -0.00027 -0.00025 2.04774 R39 2.64105 -0.00018 -0.00013 0.00101 0.00088 2.64193 R40 2.61561 0.00029 0.00005 -0.00013 -0.00007 2.61554 R41 2.04833 -0.00011 -0.00001 -0.00011 -0.00012 2.04821 R42 2.04621 -0.00002 0.00001 -0.00013 -0.00012 2.04609 R43 2.63217 -0.00040 -0.00010 0.00033 0.00024 2.63241 R44 2.63149 -0.00009 -0.00001 -0.00005 -0.00005 2.63144 R45 2.61532 -0.00027 0.00004 -0.00072 -0.00068 2.61464 R46 2.04313 0.00016 0.00003 0.00001 0.00004 2.04317 R47 2.61412 -0.00010 0.00003 -0.00041 -0.00039 2.61373 R48 2.62427 0.00024 0.00004 -0.00001 0.00003 2.62429 R49 2.04699 -0.00005 -0.00001 0.00003 0.00001 2.04700 R50 2.61189 0.00007 -0.00004 0.00046 0.00042 2.61231 R51 2.04718 -0.00000 0.00002 -0.00021 -0.00019 2.04699 A1 1.56139 0.00081 -0.00006 0.00254 0.00247 1.56387 A2 1.86283 0.00028 0.00082 -0.00672 -0.00590 1.85692 A3 1.90679 0.00095 0.00019 0.00051 0.00070 1.90749 A4 2.10932 -0.00032 -0.00053 0.00439 0.00386 2.11317 A5 2.26630 -0.00063 0.00034 -0.00471 -0.00438 2.26192 A6 1.79651 -0.00177 -0.00060 0.00097 0.00037 1.79688 A7 1.79231 -0.00158 -0.00038 -0.00053 -0.00091 1.79140 A8 1.95882 0.00113 0.00025 0.00089 0.00114 1.95996 A9 2.00080 0.00202 0.00069 -0.00096 -0.00027 2.00052 A10 2.12795 -0.00107 -0.00033 0.00014 -0.00019 2.12775 A11 2.15443 -0.00095 -0.00035 0.00081 0.00045 2.15488 A12 1.92837 0.00038 0.00010 0.00001 0.00011 1.92848 A13 2.14394 0.00021 0.00012 -0.00012 -0.00000 2.14394 A14 2.21085 -0.00059 -0.00023 0.00007 -0.00017 2.21068 A15 1.96343 0.00112 0.00029 0.00044 0.00074 1.96417 A16 1.90292 -0.00063 0.00030 -0.00408 -0.00379 1.89914 A17 1.85713 -0.00048 -0.00053 0.00169 0.00116 1.85828 A18 1.92448 0.00021 -0.00017 0.00474 0.00458 1.92905 A19 1.91822 -0.00047 -0.00013 -0.00132 -0.00145 1.91677 A20 1.89544 0.00021 0.00023 -0.00172 -0.00149 1.89395 A21 1.91750 -0.00076 0.00027 -0.00223 -0.00196 1.91554 A22 1.91512 0.00242 0.00062 0.00841 0.00904 1.92417 A23 1.87342 -0.00111 -0.00066 -0.00176 -0.00240 1.87101 A24 1.91140 -0.00033 0.00027 -0.00134 -0.00107 1.91033 A25 1.91211 0.00148 -0.00003 0.00182 0.00178 1.91389 A26 1.93399 -0.00171 -0.00049 -0.00490 -0.00539 1.92860 A27 1.94511 -0.00078 -0.00008 0.00281 0.00268 1.94779 A28 1.92283 0.00328 0.00083 0.01090 0.01171 1.93454 A29 1.88807 -0.00101 -0.00038 -0.00497 -0.00533 1.88274 A30 1.91003 -0.00116 -0.00007 0.00191 0.00177 1.91180 A31 1.90424 0.00064 -0.00003 -0.00461 -0.00464 1.89961 A32 1.89262 -0.00101 -0.00029 -0.00655 -0.00683 1.88580 A33 1.92256 0.00002 -0.00026 0.00259 0.00233 1.92489 A34 1.92630 0.00007 0.00028 -0.00245 -0.00217 1.92413 A35 1.93358 -0.00010 -0.00007 0.00027 0.00019 1.93377 A36 1.89691 -0.00003 0.00011 -0.00114 -0.00102 1.89588 A37 1.89547 0.00005 -0.00016 0.00177 0.00160 1.89708 A38 1.88810 0.00000 0.00010 -0.00107 -0.00097 1.88713 A39 1.98435 -0.00135 -0.00011 -0.00219 -0.00232 1.98203 A40 2.13798 -0.00099 -0.00035 0.00053 0.00016 2.13814 A41 2.16075 0.00233 0.00044 0.00148 0.00189 2.16263 A42 1.92764 0.00019 0.00008 -0.00058 -0.00051 1.92712 A43 2.11122 -0.00017 0.00013 -0.00162 -0.00149 2.10973 A44 2.24412 -0.00002 -0.00021 0.00219 0.00199 2.24611 A45 1.99250 -0.00079 -0.00016 -0.00063 -0.00079 1.99171 A46 2.08488 0.00060 0.00005 0.00112 0.00117 2.08605 A47 2.20573 0.00018 0.00010 -0.00047 -0.00036 2.20537 A48 2.11306 -0.00019 0.00012 -0.00162 -0.00150 2.11156 A49 2.09298 0.00036 0.00003 0.00058 0.00061 2.09359 A50 2.07714 -0.00017 -0.00015 0.00104 0.00089 2.07803 A51 2.10725 0.00009 0.00009 -0.00064 -0.00055 2.10670 A52 2.09814 -0.00005 -0.00018 0.00157 0.00139 2.09954 A53 2.07766 -0.00004 0.00008 -0.00090 -0.00082 2.07684 A54 2.08950 0.00004 0.00017 -0.00157 -0.00140 2.08811 A55 2.09952 -0.00003 0.00019 -0.00190 -0.00171 2.09782 A56 2.09412 -0.00002 -0.00037 0.00347 0.00310 2.09723 A57 2.09280 0.00015 0.00013 -0.00084 -0.00071 2.09209 A58 2.09471 -0.00011 0.00024 -0.00253 -0.00230 2.09241 A59 2.09567 -0.00004 -0.00037 0.00337 0.00300 2.09867 A60 2.08964 0.00001 0.00028 -0.00266 -0.00238 2.08725 A61 2.09393 -0.00001 -0.00036 0.00339 0.00304 2.09697 A62 2.09961 0.00000 0.00008 -0.00073 -0.00066 2.09895 A63 2.10711 0.00008 -0.00002 0.00048 0.00046 2.10757 A64 2.08310 0.00011 -0.00019 0.00231 0.00211 2.08521 A65 2.09295 -0.00019 0.00022 -0.00280 -0.00258 2.09037 A66 2.10727 -0.00040 -0.00027 0.00164 0.00135 2.10862 A67 2.13449 0.00004 0.00010 -0.00076 -0.00068 2.13381 A68 2.04127 0.00037 0.00017 -0.00070 -0.00055 2.04073 A69 2.09259 -0.00019 -0.00002 -0.00052 -0.00053 2.09205 A70 2.08980 0.00009 -0.00017 0.00195 0.00178 2.09158 A71 2.10080 0.00010 0.00018 -0.00143 -0.00125 2.09955 A72 2.06939 -0.00022 0.00018 -0.00224 -0.00206 2.06732 A73 2.07479 -0.00001 -0.00004 0.00038 0.00034 2.07513 A74 2.13901 0.00023 -0.00014 0.00186 0.00173 2.14073 A75 2.06245 -0.00012 0.00012 -0.00143 -0.00132 2.06114 A76 2.09774 0.00020 -0.00025 0.00310 0.00285 2.10059 A77 2.12299 -0.00007 0.00013 -0.00166 -0.00153 2.12146 A78 2.07893 -0.00005 -0.00002 0.00019 0.00017 2.07910 A79 2.12323 -0.00004 0.00015 -0.00167 -0.00152 2.12171 A80 2.08102 0.00008 -0.00013 0.00148 0.00135 2.08238 A81 2.07800 -0.00005 0.00013 -0.00140 -0.00128 2.07672 A82 2.05305 0.00028 -0.00001 0.00083 0.00081 2.05386 A83 2.15212 -0.00023 -0.00012 0.00061 0.00048 2.15261 A84 3.14703 -0.00051 -0.00054 -0.01398 -0.01452 3.13251 A85 3.13586 0.00042 0.00063 0.00967 0.01031 3.14616 D1 -0.00409 0.00022 0.00021 0.00796 0.00816 0.00407 D2 3.12266 -0.00017 -0.00058 -0.00484 -0.00541 3.11725 D3 0.00915 -0.00015 -0.00013 -0.00548 -0.00561 0.00354 D4 -3.11245 -0.00007 0.00016 -0.00508 -0.00493 -3.11738 D5 1.22756 0.00033 -0.00397 0.05490 0.05093 1.27849 D6 -0.87483 -0.00031 -0.00488 0.05266 0.04778 -0.82705 D7 -2.97772 0.00103 -0.00424 0.05481 0.05056 -2.92716 D8 0.00345 -0.00007 0.00002 -0.00251 -0.00249 0.00095 D9 3.10656 0.00003 -0.00001 0.00218 0.00218 3.10874 D10 -0.00311 -0.00003 -0.00017 0.00168 0.00150 -0.00161 D11 -3.13654 0.00012 -0.00037 0.00712 0.00674 -3.12980 D12 -3.10167 -0.00016 -0.00011 -0.00385 -0.00395 -3.10562 D13 0.04808 -0.00001 -0.00032 0.00160 0.00129 0.04937 D14 -1.58084 0.00034 -0.00060 0.01385 0.01324 -1.56759 D15 2.56184 -0.00024 -0.00080 0.01041 0.00961 2.57145 D16 0.52060 0.00010 -0.00093 0.01358 0.01265 0.53325 D17 1.51343 0.00050 -0.00065 0.01980 0.01916 1.53259 D18 -0.62708 -0.00007 -0.00085 0.01637 0.01553 -0.61155 D19 -2.66831 0.00026 -0.00098 0.01954 0.01856 -2.64975 D20 -0.00278 0.00014 0.00014 0.00262 0.00276 -0.00002 D21 3.13309 0.00001 0.00003 0.00010 0.00013 3.13322 D22 0.00100 -0.00015 -0.00024 -0.00166 -0.00191 -0.00091 D23 -3.13477 -0.00002 -0.00013 0.00090 0.00077 -3.13400 D24 0.00131 0.00010 0.00024 -0.00007 0.00017 0.00148 D25 3.13435 -0.00004 0.00045 -0.00577 -0.00531 3.12904 D26 -0.00217 -0.00022 -0.00023 -0.00810 -0.00832 -0.01049 D27 -3.12870 0.00021 0.00059 0.00490 0.00548 -3.12322 D28 0.00960 0.00010 0.00013 0.00377 0.00390 0.01350 D29 3.13894 0.00011 -0.00007 0.00554 0.00547 -3.13877 D30 0.93568 -0.00128 -0.00464 0.00962 0.00499 0.94067 D31 3.04032 0.00102 -0.00352 0.01776 0.01424 3.05456 D32 -1.11832 -0.00035 -0.00398 0.01199 0.00802 -1.11030 D33 3.06401 -0.00116 -0.00417 0.00809 0.00392 3.06793 D34 -1.11453 0.00114 -0.00305 0.01623 0.01317 -1.10136 D35 1.01002 -0.00024 -0.00351 0.01046 0.00695 1.01697 D36 -1.13018 -0.00107 -0.00407 0.00810 0.00403 -1.12615 D37 0.97446 0.00123 -0.00295 0.01624 0.01328 0.98775 D38 3.09901 -0.00015 -0.00341 0.01048 0.00706 3.10607 D39 -1.05994 0.00053 0.00202 0.04509 0.04710 -1.01285 D40 1.06378 0.00080 0.00245 0.05691 0.05939 1.12316 D41 3.12987 0.00086 0.00235 0.05226 0.05461 -3.09871 D42 3.11716 0.00017 0.00112 0.04342 0.04452 -3.12151 D43 -1.04231 0.00043 0.00155 0.05525 0.05681 -0.98549 D44 1.02378 0.00049 0.00144 0.05059 0.05204 1.07581 D45 1.00581 -0.00037 0.00130 0.04518 0.04645 1.05226 D46 3.12953 -0.00010 0.00173 0.05700 0.05874 -3.09491 D47 -1.08757 -0.00005 0.00162 0.05235 0.05396 -1.03360 D48 0.00014 0.00033 -0.00176 -0.03503 -0.03678 -0.03663 D49 -3.12240 0.00008 -0.00160 -0.04683 -0.04843 3.11235 D50 2.08151 -0.00041 -0.00184 -0.03771 -0.03954 2.04196 D51 -1.04104 -0.00066 -0.00168 -0.04951 -0.05119 -1.09224 D52 -2.09075 -0.00094 -0.00183 -0.04134 -0.04317 -2.13392 D53 1.06989 -0.00119 -0.00168 -0.05314 -0.05482 1.01506 D54 0.99639 0.00138 -0.00016 0.01344 0.01327 1.00966 D55 3.09112 0.00139 -0.00001 0.01212 0.01211 3.10323 D56 -1.10122 0.00137 0.00026 0.00936 0.00961 -1.09161 D57 -1.13474 -0.00146 -0.00112 -0.00350 -0.00461 -1.13934 D58 0.95999 -0.00145 -0.00097 -0.00481 -0.00577 0.95422 D59 3.05083 -0.00146 -0.00070 -0.00757 -0.00827 3.04257 D60 3.08019 0.00006 -0.00070 0.00604 0.00534 3.08553 D61 -1.10827 0.00007 -0.00055 0.00473 0.00417 -1.10409 D62 0.98257 0.00006 -0.00028 0.00196 0.00168 0.98425 D63 2.40404 -0.00001 -0.00197 0.01151 0.00953 2.41357 D64 -0.75391 -0.00048 -0.00285 -0.00262 -0.00550 -0.75940 D65 -1.73472 0.00040 -0.00156 0.02347 0.02193 -1.71279 D66 1.39052 -0.00006 -0.00244 0.00934 0.00690 1.39742 D67 0.34075 -0.00008 -0.00181 0.01517 0.01337 0.35412 D68 -2.81719 -0.00054 -0.00269 0.00103 -0.00166 -2.81885 D69 -0.01246 0.00007 0.00003 0.00228 0.00230 -0.01016 D70 -3.14081 0.00006 0.00025 0.00035 0.00060 -3.14022 D71 3.10721 -0.00002 -0.00028 0.00179 0.00150 3.10871 D72 -0.02114 -0.00003 -0.00006 -0.00014 -0.00021 -0.02135 D73 2.84247 -0.00004 0.00003 -0.00238 -0.00235 2.84012 D74 -0.30140 -0.00004 -0.00011 -0.00112 -0.00122 -0.30262 D75 -0.31300 -0.00004 -0.00020 -0.00038 -0.00057 -0.31357 D76 2.82632 -0.00004 -0.00034 0.00089 0.00055 2.82687 D77 3.12776 0.00003 -0.00020 0.00287 0.00266 3.13043 D78 -0.03143 0.00002 -0.00043 0.00474 0.00431 -0.02712 D79 -0.01158 0.00003 -0.00006 0.00161 0.00155 -0.01003 D80 3.11242 0.00003 -0.00029 0.00349 0.00320 3.11562 D81 -3.13109 -0.00003 0.00023 -0.00296 -0.00274 -3.13383 D82 0.00300 -0.00006 0.00035 -0.00485 -0.00451 -0.00151 D83 0.00827 -0.00003 0.00009 -0.00173 -0.00164 0.00663 D84 -3.14082 -0.00006 0.00021 -0.00362 -0.00341 3.13895 D85 0.00689 -0.00001 -0.00003 0.00009 0.00006 0.00695 D86 3.13958 -0.00002 -0.00009 0.00034 0.00025 3.13983 D87 -3.11731 0.00000 0.00019 -0.00178 -0.00159 -3.11890 D88 0.01538 -0.00001 0.00013 -0.00153 -0.00140 0.01398 D89 3.13989 -0.00004 0.00011 -0.00222 -0.00211 3.13778 D90 0.00120 -0.00002 0.00011 -0.00172 -0.00161 -0.00041 D91 0.00718 -0.00003 0.00017 -0.00244 -0.00228 0.00490 D92 -3.13151 -0.00001 0.00016 -0.00194 -0.00178 -3.13329 D93 3.14005 0.00004 -0.00009 0.00210 0.00202 -3.14112 D94 0.00205 0.00004 -0.00020 0.00303 0.00282 0.00487 D95 -0.00446 0.00003 -0.00008 0.00160 0.00152 -0.00294 D96 3.14073 0.00002 -0.00020 0.00253 0.00233 -3.14013 D97 -0.00035 -0.00000 -0.00002 0.00013 0.00011 -0.00023 D98 -3.13440 0.00002 -0.00014 0.00201 0.00187 -3.13253 D99 3.13764 0.00001 0.00010 -0.00079 -0.00069 3.13695 D100 0.00359 0.00003 -0.00002 0.00109 0.00107 0.00466 D101 -3.12513 -0.00003 0.00013 -0.00375 -0.00362 -3.12875 D102 0.01610 -0.00012 -0.00033 -0.00207 -0.00241 0.01369 D103 -0.00160 0.00021 -0.00002 0.00745 0.00743 0.00583 D104 3.13963 0.00012 -0.00048 0.00912 0.00864 -3.13492 D105 -0.01196 -0.00025 -0.00028 -0.00221 -0.00250 -0.01445 D106 3.12369 0.00007 -0.00014 0.00521 0.00505 3.12874 D107 -3.13518 -0.00049 -0.00013 -0.01362 -0.01374 3.13426 D108 0.00046 -0.00016 0.00001 -0.00620 -0.00619 -0.00573 D109 -3.14130 -0.00008 0.00010 -0.00371 -0.00361 3.13828 D110 0.00162 -0.00011 0.00001 -0.00383 -0.00382 -0.00220 D111 0.00067 0.00001 0.00057 -0.00540 -0.00483 -0.00417 D112 -3.13960 -0.00002 0.00048 -0.00551 -0.00504 3.13855 D113 -3.14066 -0.00007 -0.00009 -0.00167 -0.00177 3.14076 D114 0.00006 0.00003 -0.00013 0.00193 0.00179 0.00186 D115 -0.00040 -0.00004 -0.00001 -0.00156 -0.00157 -0.00196 D116 3.14033 0.00005 -0.00005 0.00204 0.00200 -3.14086 D117 -0.00076 0.00009 0.00001 0.00296 0.00296 0.00220 D118 3.14118 0.00016 0.00006 0.00444 0.00450 -3.13751 D119 -3.14147 -0.00001 0.00005 -0.00070 -0.00065 3.14107 D120 0.00047 0.00006 0.00010 0.00079 0.00089 0.00136 D121 3.13646 0.00033 0.00013 0.00830 0.00843 -3.13830 D122 0.00073 0.00001 -0.00001 0.00099 0.00098 0.00171 D123 -0.00548 0.00027 0.00008 0.00685 0.00693 0.00145 D124 -3.14120 -0.00005 -0.00006 -0.00046 -0.00053 3.14146 Item Value Threshold Converged? Maximum Force 0.003282 0.000002 NO RMS Force 0.000653 0.000001 NO Maximum Displacement 0.345493 0.000006 NO RMS Displacement 0.078677 0.000004 NO Predicted change in Energy=-3.477845D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.984956 7.863593 6.619658 2 9 0 -2.023135 10.774705 2.880150 3 9 0 2.320293 9.539477 -0.110864 4 8 0 1.105820 8.356836 4.387420 5 7 0 1.180745 11.118939 5.097884 6 7 0 2.222793 10.811804 5.905269 7 7 0 2.756468 12.540873 4.563927 8 7 0 -0.485681 7.370276 6.481304 9 7 0 3.734501 4.378060 12.085680 10 6 0 3.140215 11.687889 5.549568 11 6 0 1.520692 12.149431 4.307690 12 6 0 -0.049238 10.350521 5.137586 13 6 0 -0.033417 9.150686 4.152368 14 6 0 -1.333172 8.302270 4.343917 15 6 0 -1.355166 7.083633 3.410777 16 6 0 -1.469225 7.844618 5.774495 17 6 0 -2.210461 7.194745 7.999231 18 6 0 -0.883221 7.003207 7.753389 19 6 0 2.960712 4.824722 11.349265 20 6 0 0.107817 6.447980 8.691934 21 6 0 -0.149976 6.399721 10.067054 22 6 0 0.779071 5.865226 10.941535 23 6 0 1.992764 5.375216 10.447152 24 6 0 2.266298 5.424386 9.077005 25 6 0 1.327317 5.957843 8.211310 26 6 0 0.062763 9.664818 2.718824 27 6 0 1.165193 9.359801 1.923783 28 6 0 1.239308 9.848994 0.631668 29 6 0 0.251182 10.641229 0.075781 30 6 0 -0.856006 10.949100 0.855450 31 6 0 -0.927174 10.459261 2.146168 32 1 0 4.113739 11.718793 6.019364 33 1 0 0.844689 12.580276 3.583687 34 1 0 0.940213 7.877109 5.222841 35 1 0 -2.187210 8.940451 4.110378 36 1 0 -2.771128 6.965985 8.892880 37 1 0 -1.077523 6.795623 10.463556 38 1 0 0.571647 5.833488 12.004643 39 1 0 3.206457 5.043097 8.695581 40 1 0 1.532642 5.989644 7.148689 41 1 0 1.958844 8.741060 2.319089 42 1 0 0.347222 11.003627 -0.940497 43 1 0 -1.664461 11.561757 0.475426 44 1 0 -0.884688 11.013525 4.918403 45 1 0 -0.154080 9.988241 6.158932 46 1 0 -0.478726 6.457247 3.585635 47 1 0 -2.251406 6.486975 3.589818 48 1 0 -1.358713 7.396253 2.365159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.835659 0.000000 3 F 8.732364 5.416393 0.000000 4 O 4.686216 4.231822 4.807093 0.000000 5 N 5.501467 3.911737 5.560964 2.852996 0.000000 6 N 6.026852 5.213504 6.149974 3.094893 1.353539 7 N 7.685501 5.366476 5.572459 4.501329 2.188586 8 N 2.551251 5.188662 7.485693 2.809008 4.329353 9 N 9.336886 12.601953 13.319005 9.055596 10.039443 10 C 7.299867 5.883866 6.109700 4.072501 2.089796 11 C 6.634340 4.060351 5.193730 3.816052 1.342343 12 C 4.123080 3.028567 5.815384 2.423156 1.450827 13 C 4.056564 2.866174 4.885310 1.408300 2.498441 14 C 2.846019 2.954927 5.892670 2.439990 3.849918 15 C 3.682590 3.788371 5.651737 2.937913 5.055775 16 C 1.735540 4.155654 7.202114 2.969377 4.266301 17 C 1.717679 6.249496 9.581187 5.039182 5.942844 18 C 2.538287 6.266742 8.862372 4.137431 5.315158 19 C 8.182596 11.487686 12.408610 8.023948 9.047940 20 C 3.982905 7.552373 9.588621 4.813375 5.990511 21 C 4.697294 8.619791 10.933907 6.137228 6.981009 22 C 6.069595 9.845876 11.748659 7.019352 7.868360 23 C 6.754215 10.126275 11.354296 6.811540 7.890779 24 C 6.289989 9.242628 10.067464 5.651388 7.031342 25 C 4.976036 7.927733 9.114422 4.519553 6.029247 26 C 5.267780 2.368300 3.622055 2.362837 3.004043 27 C 6.443106 3.616909 2.346556 2.660634 3.629011 28 C 7.592249 4.068925 1.347472 4.043517 4.643627 29 C 7.810901 3.613145 2.351576 4.953694 5.129699 30 C 6.875964 2.343505 3.606893 4.800355 4.709081 31 C 5.566333 1.356231 4.060325 3.684626 3.686614 32 H 8.100271 6.957528 6.748745 4.797246 3.132316 33 H 6.791936 3.461137 5.007351 4.307159 2.131017 34 H 4.166321 4.760850 5.754693 0.977492 3.253141 35 H 2.844734 2.214693 6.204457 3.355802 4.130871 36 H 2.453357 7.156729 10.658933 6.104455 6.875051 37 H 4.422037 8.615992 11.440815 6.642575 7.251294 38 H 6.765265 10.696022 12.789746 8.042058 8.718389 39 H 7.113244 9.696350 9.927547 5.826988 7.345937 40 H 4.919375 7.332175 8.119287 3.662019 5.535278 41 H 6.611052 4.506291 2.583173 2.270082 3.739177 42 H 8.838505 4.502038 2.593267 5.997306 6.096729 43 H 7.291893 2.555542 4.506841 5.766253 5.445953 44 H 4.150599 2.346822 6.143146 3.361854 2.075894 45 H 3.569350 3.855166 6.755312 2.717919 2.045986 46 H 4.179030 4.639326 5.567652 2.600401 5.174177 47 H 3.407801 4.352053 6.626707 3.924732 5.958944 48 H 4.578628 3.481466 4.925361 3.329592 5.270201 6 7 8 9 10 6 N 0.000000 7 N 2.252485 0.000000 8 N 4.417212 6.397104 0.000000 9 N 9.048525 11.142928 7.627078 0.000000 10 C 1.317464 1.358798 5.714634 9.823825 0.000000 11 C 2.198739 1.321373 5.620538 11.215716 2.092400 12 C 2.442180 3.605373 3.298169 9.912768 3.482943 13 C 3.304914 4.409785 2.966200 9.995629 4.296686 14 C 4.623902 5.894006 2.480983 10.050653 5.738223 15 C 5.737904 6.929412 3.204107 10.415315 6.781007 16 C 4.738385 6.432478 1.300745 8.884078 6.005686 17 C 6.092744 8.065531 2.304297 7.744376 7.403981 18 C 5.250550 7.354301 1.382381 6.854451 6.556760 19 C 8.125685 10.277233 6.484945 1.157827 8.987312 20 C 5.592994 7.821709 2.467743 5.380977 6.821037 21 C 6.512830 8.743316 3.729917 4.821942 7.694008 22 C 7.205341 9.441835 4.874262 3.500757 8.279596 23 C 7.087883 9.302807 5.084379 2.590896 8.071729 24 C 6.251885 8.441121 4.254121 3.507498 7.241410 25 C 5.447994 7.660428 2.876604 4.827110 6.573043 26 C 4.016807 4.351108 4.440942 11.365274 4.645066 27 C 4.367959 4.429643 5.239713 11.605311 4.739939 28 C 5.450240 5.001065 6.583150 12.936441 5.583970 29 C 6.156239 5.479832 7.229994 13.985652 6.277288 30 C 5.915955 5.416319 6.677975 13.797441 6.208892 31 C 4.917054 4.873180 5.341362 12.550144 5.443925 32 H 2.100315 2.153206 6.346467 9.530497 1.081393 33 H 3.227446 2.148795 6.108205 12.161877 3.151266 34 H 3.274622 5.048132 1.968192 8.194507 4.412346 35 H 5.115830 6.132593 3.313901 10.931035 6.164507 36 H 6.975342 8.965129 3.347002 7.695098 8.271523 37 H 6.913737 9.083666 4.066797 5.624187 8.116086 38 H 8.044393 10.253131 5.829831 3.482598 9.085127 39 H 6.483164 8.572613 4.893942 3.494836 7.352214 40 H 5.027487 7.148241 2.534793 5.640856 6.132819 41 H 4.149499 4.484873 5.017847 10.843202 4.529397 42 H 7.100639 6.202119 8.305305 15.001770 7.098589 43 H 6.719849 6.100748 7.418127 14.681699 6.989116 44 H 3.266655 3.964399 3.984361 10.804451 4.129525 45 H 2.528265 4.187034 2.658500 9.039996 3.756662 46 H 5.625040 6.959457 3.036210 9.712110 6.656830 47 H 6.639572 7.916904 3.501242 10.604635 7.743366 48 H 6.084862 6.945244 4.207791 11.381513 6.985625 11 12 13 14 15 11 C 0.000000 12 C 2.527743 0.000000 13 C 3.381102 1.552581 0.000000 14 C 4.790250 2.544352 1.563926 0.000000 15 C 5.893837 3.919167 2.563140 1.535028 0.000000 16 C 5.442659 2.949842 2.529556 1.508147 2.485813 17 C 7.217887 4.776905 4.833589 3.918873 4.668810 18 C 6.643437 4.329256 4.277988 3.676210 4.368922 19 C 10.262008 8.841901 8.914825 8.922202 9.313918 20 C 7.329690 5.280897 5.285094 4.941669 5.516792 21 C 8.307862 6.318119 6.524179 6.146051 6.798989 22 C 9.167831 7.381720 7.585985 7.343658 7.921603 23 C 9.154552 7.557441 7.614715 7.541815 7.977337 24 C 8.278196 6.719192 6.589845 6.606098 6.926345 25 C 7.321981 5.535187 5.340492 5.247025 5.613220 26 C 3.289886 2.516573 1.525985 2.538917 3.025200 27 C 3.686655 3.575597 2.539092 3.635553 3.707331 28 C 4.345610 4.713298 3.808253 4.773972 4.701273 29 C 4.668552 5.079038 4.349859 5.118388 5.134106 30 C 4.359753 4.398393 3.844557 4.404861 4.660547 31 C 3.677077 3.119483 2.556562 3.106049 3.630051 32 H 3.136745 4.469908 5.223002 6.644440 7.628784 33 H 1.080179 2.861034 3.585604 4.860284 5.923035 34 H 4.407628 2.665341 1.927658 2.474176 3.030173 35 H 4.907649 2.759416 2.164436 1.091419 2.151630 36 H 8.143206 5.741603 5.894102 4.954437 5.663236 37 H 8.562048 6.485416 6.816712 6.307560 7.064115 38 H 10.001745 8.242909 8.545649 8.271030 8.895504 39 H 8.520292 7.171305 6.928914 7.082896 7.273331 40 H 6.783391 5.056098 4.628463 4.629026 4.848530 41 H 3.970328 3.816632 2.738213 3.889709 3.862837 42 H 5.498487 6.125914 5.432822 6.168151 6.099022 43 H 5.017649 5.080529 4.689720 5.069441 5.363352 44 H 2.729304 1.088849 2.186696 2.807503 4.235367 45 H 3.301923 1.088754 2.177695 2.743544 4.175130 46 H 6.076182 4.213145 2.788207 2.170065 1.091367 47 H 6.841599 4.708728 3.511595 2.169589 1.091468 48 H 5.887028 4.257790 2.833471 2.176466 1.091357 16 17 18 19 20 16 C 0.000000 17 C 2.433355 0.000000 18 C 2.228765 1.363339 0.000000 19 C 7.734480 6.601573 5.696660 0.000000 20 C 3.598487 2.532175 1.473533 4.223196 0.000000 21 C 4.717437 3.025484 2.500978 3.714979 1.399909 22 C 5.972531 4.400236 3.771271 2.451214 2.418861 23 C 6.317993 5.193275 4.263567 1.433100 2.790096 24 C 5.542403 4.933269 3.763523 2.450504 2.419724 25 C 4.161566 3.753768 2.487761 3.714661 1.399433 26 C 3.872627 6.257117 5.772859 10.310633 6.784402 27 C 4.905499 7.279669 6.613156 10.612754 7.443427 28 C 6.148361 8.557274 7.957546 11.961330 8.821284 29 C 6.576943 8.984375 8.571332 12.971690 9.583422 30 C 5.849005 8.183113 7.946847 12.735600 9.088428 31 C 4.504990 6.823653 6.586893 11.469990 7.746523 32 H 6.799903 8.023864 7.086127 8.790081 7.139433 33 H 5.707915 7.604927 7.174662 11.177225 8.015124 34 H 2.471997 4.254493 3.239180 7.136705 3.843162 35 H 2.117933 4.262771 4.327220 9.789884 5.698265 36 H 3.491601 1.079485 2.205453 6.593393 2.932070 37 H 4.820904 2.741486 2.725041 4.579986 2.159753 38 H 6.857444 5.063246 4.643063 2.674839 3.400997 39 H 6.184114 5.870050 4.631978 2.673970 3.402246 40 H 3.786891 4.023247 2.688748 4.587076 2.149837 41 H 4.949253 7.213752 6.374095 9.893712 7.021230 42 H 7.640022 10.048287 9.648886 14.001695 10.658094 43 H 6.475753 8.716453 8.623193 13.602215 9.838835 44 H 3.334149 5.082545 4.911191 9.718249 6.005731 45 H 2.544115 3.926707 3.461844 7.956344 4.360979 46 H 2.774346 4.798192 4.222779 8.646897 5.139884 47 H 2.688460 4.466043 4.412907 9.494118 5.621302 48 H 3.440467 5.701653 5.423431 10.294871 6.563384 21 22 23 24 25 21 C 0.000000 22 C 1.383304 0.000000 23 C 2.405290 1.399134 0.000000 24 C 2.787447 2.425419 1.398049 0.000000 25 C 2.412765 2.786266 2.404425 1.384085 0.000000 26 C 8.043793 9.086417 9.047245 7.953823 6.745974 27 C 8.763824 9.678894 9.445084 8.238235 7.150706 28 C 10.141702 11.062350 10.813237 9.589348 8.520550 29 C 10.861715 11.880803 11.761349 10.597084 9.448757 30 C 10.298009 11.412640 11.453577 10.385819 9.153591 31 C 8.934447 10.068510 10.162671 9.142469 7.882350 32 H 7.928151 8.343382 8.021521 7.237525 6.764416 33 H 9.012362 9.961633 10.016891 9.132594 8.093481 34 H 5.180501 6.064412 5.887339 4.756988 3.572727 35 H 6.788787 8.057328 8.386763 7.540812 6.169724 36 H 2.927418 4.244122 5.257469 5.271252 4.275294 37 H 1.083649 2.130972 3.382971 3.870911 3.399668 38 H 2.143737 1.083619 2.157630 3.407384 3.869867 39 H 3.871306 3.407698 2.156700 1.083865 2.145331 40 H 3.393556 3.868983 3.386604 2.139199 1.082744 41 H 8.364207 9.165635 8.797469 7.534208 6.547015 42 H 11.941916 12.952696 12.808800 11.625883 10.496481 43 H 10.997255 12.163912 12.291619 11.274101 10.009920 44 H 6.952381 8.096369 8.404601 7.645990 6.426206 45 H 5.305743 6.383049 6.654154 5.933140 4.759296 46 H 6.490007 7.486108 7.372888 6.225521 4.990799 47 H 6.810155 7.976096 8.140763 7.186653 5.869023 48 H 7.859600 8.970417 8.979733 7.878950 6.592516 26 27 28 29 30 26 C 0.000000 27 C 1.393010 0.000000 28 C 2.402998 1.383606 0.000000 29 C 2.823926 2.427465 1.383127 0.000000 30 C 2.442474 2.784323 2.377111 1.388717 0.000000 31 C 1.392498 2.374083 2.712892 2.389171 1.382375 32 H 5.614515 5.570687 6.386374 7.169844 7.208106 33 H 3.139951 3.637233 4.041045 4.051858 3.605049 34 H 3.199363 3.623917 5.005662 5.882801 5.633616 35 H 2.742901 4.024383 4.966679 5.011623 4.049855 36 H 7.309830 8.354238 9.625122 10.019133 9.172415 37 H 8.337470 9.194156 10.552573 11.156164 10.469773 38 H 10.058055 10.696303 12.079512 12.865256 12.349582 39 H 8.183198 8.286008 9.591299 10.694563 10.623188 40 H 5.940636 6.228372 7.579722 8.561858 8.361023 41 H 2.146681 1.081198 2.143044 3.399879 3.865367 42 H 3.906912 3.402256 2.144924 1.083226 2.162442 43 H 3.408008 3.866949 3.374885 2.162586 1.083221 44 H 2.748603 3.988052 4.923778 4.987964 4.063565 45 H 3.462075 4.480168 5.701892 6.131505 5.435335 46 H 3.366464 3.726800 4.814718 5.509768 5.270009 47 H 4.026499 4.764657 5.677932 5.989093 5.416131 48 H 2.700381 3.228070 3.971227 4.285194 3.892899 31 32 33 34 35 31 C 0.000000 32 H 6.480654 0.000000 33 H 3.115231 4.166696 0.000000 34 H 4.429510 5.046211 4.981538 0.000000 35 H 2.784347 7.146003 4.766355 3.485548 0.000000 36 H 7.818009 8.845772 8.531233 5.298433 5.206900 37 H 9.089762 8.422448 9.191828 5.718913 6.796659 38 H 10.992441 9.110806 10.793803 7.092606 8.920982 39 H 9.450743 7.249153 9.408425 5.022690 8.081157 40 H 7.145165 6.384401 7.524556 2.760868 5.637012 41 H 3.363215 5.215602 4.192866 3.196216 4.520867 42 H 3.383478 7.945928 4.816797 6.936389 6.015927 43 H 2.133183 8.009214 4.122439 6.549725 4.511915 44 H 2.827419 5.166603 2.688293 3.641435 2.578198 45 H 4.113612 4.607447 3.787885 2.555507 3.070514 46 H 4.276597 7.395785 6.264416 2.590336 3.059505 47 H 4.429082 8.590092 6.834776 3.845214 2.508914 48 H 3.101000 7.873074 5.763149 3.699004 2.473205 36 37 38 39 40 36 H 0.000000 37 H 2.316105 0.000000 38 H 4.705290 2.453653 0.000000 39 H 6.282352 4.954752 4.303119 0.000000 40 H 4.745301 4.295452 4.952593 2.467890 0.000000 41 H 8.290855 8.907109 10.207264 7.476037 5.574673 42 H 11.077995 12.238857 13.941210 11.685767 9.590630 43 H 9.653982 11.082566 13.066601 11.566750 9.262956 44 H 5.978103 6.969692 8.897667 8.163979 6.004752 45 H 4.843289 5.438322 7.208396 6.494786 4.451228 46 H 5.803514 6.912225 8.507177 6.456930 4.118205 47 H 5.349956 6.980082 8.899772 7.611955 5.218422 48 H 6.692622 8.125507 9.954304 8.151831 5.763735 41 42 43 44 45 41 H 0.000000 42 H 4.282690 0.000000 43 H 4.948107 2.522542 0.000000 44 H 4.472829 5.987020 4.544078 0.000000 45 H 4.556786 7.189173 6.087647 1.767458 0.000000 46 H 3.572351 6.468202 6.093881 4.764530 4.381229 47 H 4.941848 6.904837 5.983089 4.911488 4.822654 48 H 3.580058 5.181769 4.584321 4.452910 4.749974 46 47 48 46 H 0.000000 47 H 1.772934 0.000000 48 H 1.773603 1.767336 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2331186 0.0727398 0.0650193 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.2806838212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.033748 0.004197 -0.004337 Rot= 1.000000 0.000025 0.000735 -0.000676 Ang= 0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2397 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2234 203. Error on total polarization charges = 0.01085 SCF Done: E(RCAM-B3LYP) = -1794.77775872 A.U. after 11 cycles NFock= 11 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 -0.000261498 0.000660030 -0.000325067 2 9 -0.000074222 0.001301712 0.000206600 3 9 -0.000848298 0.000192979 0.000440605 4 8 -0.001300122 -0.001058360 0.001581199 5 7 0.001269779 -0.000561835 0.001383074 6 7 -0.000485711 -0.001905126 0.001304727 7 7 -0.000825188 0.000749444 -0.000892504 8 7 -0.000037546 -0.000252922 -0.001229344 9 7 -0.000336848 0.000445214 -0.000871022 10 6 -0.003204896 0.000270544 -0.001715503 11 6 0.002202276 0.001039962 0.000519572 12 6 0.001735716 0.000233257 -0.000450005 13 6 -0.001064460 0.000040607 0.000179426 14 6 0.000046048 0.000020464 0.000629906 15 6 0.000188660 0.000021865 0.000252028 16 6 0.000016863 -0.000888519 0.000270488 17 6 -0.000109202 -0.000081740 -0.000261105 18 6 0.000846253 -0.000167056 -0.000297797 19 6 0.000458108 -0.000794003 0.001667697 20 6 0.000437442 -0.000096647 0.000047668 21 6 0.000431578 -0.000240975 -0.000854254 22 6 0.000592208 -0.000160796 -0.000722011 23 6 0.000217524 0.000105306 -0.000222992 24 6 -0.000840632 0.000231860 0.000672667 25 6 -0.000832413 0.000246912 0.000196279 26 6 -0.000348097 -0.001231835 -0.000471870 27 6 -0.000013844 0.000087370 0.000421288 28 6 0.000721312 -0.000021620 -0.000353844 29 6 0.000295000 -0.000167781 -0.000158639 30 6 -0.000003880 -0.000077007 0.000187108 31 6 0.000030640 -0.000019548 -0.000095745 32 1 -0.000323120 -0.000070202 -0.000168157 33 1 0.000311179 0.000210991 -0.000351330 34 1 0.000826628 0.001455563 -0.000006174 35 1 0.000280881 -0.000198179 0.000207535 36 1 0.000111611 -0.000016500 -0.000126752 37 1 -0.000128742 0.000152110 -0.000105088 38 1 0.000338137 -0.000126661 0.000046565 39 1 -0.000010463 0.000022958 0.000304150 40 1 -0.000189728 0.000183967 -0.000028689 41 1 0.000078253 -0.000026846 0.000129830 42 1 0.000100473 -0.000050956 0.000088016 43 1 -0.000104381 0.000007217 0.000080039 44 1 -0.000539141 0.000540133 -0.000755891 45 1 0.000416723 0.000080179 -0.000083159 46 1 -0.000136254 0.000000443 -0.000239950 47 1 -0.000199991 -0.000188239 -0.000023622 48 1 0.000265385 0.000102264 -0.000005954 ------------------------------------------------------------------- Cartesian Forces: Max 0.003204896 RMS 0.000671786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002757728 RMS 0.000621425 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 1.86D-04 DEPred=-3.48D-04 R=-5.34D-01 Trust test=-5.34D-01 RLast= 2.26D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00216 0.00299 0.00314 0.00584 0.00755 Eigenvalues --- 0.01067 0.01115 0.01232 0.01454 0.01537 Eigenvalues --- 0.01629 0.01686 0.01710 0.01812 0.01829 Eigenvalues --- 0.02039 0.02117 0.02127 0.02177 0.02183 Eigenvalues --- 0.02211 0.02212 0.02215 0.02224 0.02237 Eigenvalues --- 0.02242 0.02243 0.02263 0.02267 0.02273 Eigenvalues --- 0.02282 0.02297 0.02301 0.02380 0.02480 Eigenvalues --- 0.02520 0.02551 0.02585 0.04174 0.04426 Eigenvalues --- 0.04825 0.05362 0.05430 0.05526 0.05616 Eigenvalues --- 0.05829 0.06627 0.07265 0.09534 0.12609 Eigenvalues --- 0.14837 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16052 0.16480 Eigenvalues --- 0.17484 0.17741 0.19570 0.21946 0.22113 Eigenvalues --- 0.22299 0.22689 0.23318 0.23513 0.23695 Eigenvalues --- 0.23728 0.24365 0.24624 0.24838 0.24993 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26073 0.27377 0.27944 0.28967 0.29234 Eigenvalues --- 0.30511 0.31408 0.32880 0.34169 0.34558 Eigenvalues --- 0.34657 0.34710 0.34752 0.34882 0.35147 Eigenvalues --- 0.35415 0.35467 0.35533 0.35554 0.35580 Eigenvalues --- 0.35624 0.35647 0.35846 0.35917 0.36059 Eigenvalues --- 0.36206 0.37849 0.40329 0.42144 0.42808 Eigenvalues --- 0.43234 0.43369 0.43960 0.46061 0.46422 Eigenvalues --- 0.46934 0.47086 0.47184 0.47251 0.47435 Eigenvalues --- 0.48245 0.48474 0.48623 0.50119 0.51545 Eigenvalues --- 0.52113 0.53271 0.54089 0.55741 0.59767 Eigenvalues --- 0.62735 0.64944 1.29834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-8.06250578D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36474 0.34200 0.29326 Iteration 1 RMS(Cart)= 0.11167110 RMS(Int)= 0.00119601 Iteration 2 RMS(Cart)= 0.00352808 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000531 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27970 -0.00044 0.00252 -0.00482 -0.00229 3.27740 R2 3.24594 0.00045 0.00173 -0.00211 -0.00038 3.24556 R3 2.56291 0.00047 0.00225 -0.00320 -0.00095 2.56196 R4 2.54635 -0.00097 -0.00519 0.00763 0.00244 2.54880 R5 2.66130 -0.00034 -0.00480 0.00737 0.00257 2.66387 R6 1.84719 -0.00086 -0.00361 0.00567 0.00206 1.84925 R7 2.55782 -0.00165 -0.00116 0.00048 -0.00068 2.55713 R8 2.53666 0.00144 0.00384 -0.00488 -0.00105 2.53561 R9 2.74167 -0.00104 -0.00540 0.00768 0.00227 2.74394 R10 2.48965 -0.00004 -0.00038 0.00055 0.00017 2.48982 R11 2.56776 -0.00020 -0.00035 0.00032 -0.00003 2.56772 R12 2.49703 -0.00276 -0.00499 0.00595 0.00096 2.49799 R13 2.45805 -0.00067 -0.00183 0.00278 0.00096 2.45901 R14 2.61232 -0.00067 -0.00105 0.00122 0.00017 2.61249 R15 2.18798 -0.00095 -0.00093 0.00118 0.00025 2.18822 R16 2.04354 -0.00037 -0.00060 0.00047 -0.00013 2.04341 R17 2.04124 0.00012 0.00044 -0.00062 -0.00018 2.04106 R18 2.93395 -0.00031 -0.00032 0.00040 0.00008 2.93404 R19 2.05763 0.00089 0.00147 -0.00143 0.00003 2.05766 R20 2.05745 -0.00014 0.00089 -0.00159 -0.00070 2.05675 R21 2.95539 -0.00052 -0.00118 0.00259 0.00141 2.95680 R22 2.88369 -0.00046 0.00007 -0.00130 -0.00124 2.88246 R23 2.90078 0.00006 -0.00009 0.00024 0.00015 2.90094 R24 2.84999 -0.00157 -0.00216 0.00270 0.00054 2.85053 R25 2.06248 -0.00038 0.00078 -0.00143 -0.00065 2.06184 R26 2.06238 -0.00015 -0.00039 0.00044 0.00005 2.06243 R27 2.06258 0.00026 0.00061 -0.00061 -0.00000 2.06257 R28 2.06237 0.00003 -0.00001 0.00001 0.00000 2.06237 R29 2.57634 0.00055 0.00034 -0.00036 -0.00002 2.57631 R30 2.03993 -0.00016 -0.00032 0.00030 -0.00002 2.03991 R31 2.78457 0.00018 0.00003 0.00022 0.00026 2.78483 R32 2.70817 0.00072 0.00149 -0.00161 -0.00013 2.70804 R33 2.64544 -0.00072 -0.00144 0.00161 0.00017 2.64562 R34 2.64454 -0.00111 -0.00172 0.00175 0.00003 2.64457 R35 2.61407 0.00043 0.00010 0.00024 0.00034 2.61440 R36 2.04780 0.00013 0.00058 -0.00078 -0.00020 2.04760 R37 2.64398 -0.00098 -0.00126 0.00107 -0.00019 2.64379 R38 2.04774 -0.00002 0.00021 -0.00037 -0.00016 2.04758 R39 2.64193 -0.00060 -0.00109 0.00116 0.00007 2.64200 R40 2.61554 0.00050 0.00026 0.00005 0.00032 2.61586 R41 2.04821 -0.00012 0.00004 -0.00024 -0.00019 2.04802 R42 2.04609 -0.00000 0.00012 -0.00019 -0.00007 2.04601 R43 2.63241 -0.00034 -0.00054 0.00042 -0.00011 2.63229 R44 2.63144 0.00057 0.00000 0.00039 0.00039 2.63183 R45 2.61464 -0.00020 0.00058 -0.00114 -0.00056 2.61408 R46 2.04317 0.00012 0.00009 0.00005 0.00014 2.04331 R47 2.61373 -0.00030 0.00037 -0.00082 -0.00045 2.61328 R48 2.62429 0.00027 0.00014 0.00008 0.00022 2.62451 R49 2.04700 -0.00009 -0.00005 -0.00002 -0.00008 2.04692 R50 2.61231 -0.00010 -0.00041 0.00061 0.00020 2.61251 R51 2.04699 0.00005 0.00021 -0.00026 -0.00006 2.04693 A1 1.56387 -0.00096 -0.00183 0.00206 0.00024 1.56411 A2 1.85692 0.00017 0.00704 -0.01003 -0.00300 1.85393 A3 1.90749 0.00107 0.00033 0.00165 0.00198 1.90947 A4 2.11317 -0.00074 -0.00459 0.00576 0.00116 2.11434 A5 2.26192 -0.00032 0.00414 -0.00715 -0.00301 2.25891 A6 1.79688 -0.00247 -0.00266 -0.00051 -0.00317 1.79371 A7 1.79140 -0.00147 -0.00096 -0.00196 -0.00292 1.78848 A8 1.95996 -0.00020 0.00028 0.00002 0.00031 1.96028 A9 2.00052 0.00254 0.00294 0.00065 0.00359 2.00411 A10 2.12775 -0.00131 -0.00122 -0.00085 -0.00207 2.12568 A11 2.15488 -0.00123 -0.00172 0.00019 -0.00152 2.15336 A12 1.92848 0.00033 0.00035 0.00017 0.00052 1.92900 A13 2.14394 0.00030 0.00050 0.00025 0.00076 2.14470 A14 2.21068 -0.00062 -0.00081 -0.00051 -0.00132 2.20936 A15 1.96417 0.00109 0.00071 0.00122 0.00194 1.96610 A16 1.89914 -0.00033 0.00360 -0.00668 -0.00308 1.89606 A17 1.85828 -0.00051 -0.00287 0.00272 -0.00016 1.85813 A18 1.92905 -0.00058 -0.00357 0.00486 0.00129 1.93034 A19 1.91677 -0.00008 0.00041 -0.00091 -0.00050 1.91627 A20 1.89395 0.00041 0.00187 -0.00146 0.00041 1.89436 A21 1.91554 -0.00030 0.00233 -0.00470 -0.00237 1.91317 A22 1.92417 -0.00092 -0.00323 0.00648 0.00326 1.92742 A23 1.87101 0.00062 -0.00112 -0.00014 -0.00127 1.86975 A24 1.91033 0.00150 0.00178 0.00126 0.00305 1.91338 A25 1.91389 -0.00101 -0.00127 0.00078 -0.00048 1.91340 A26 1.92860 0.00007 0.00144 -0.00377 -0.00232 1.92628 A27 1.94779 0.00035 -0.00201 0.00218 0.00019 1.94798 A28 1.93454 -0.00024 -0.00407 0.00925 0.00518 1.93972 A29 1.88274 -0.00008 0.00184 -0.00386 -0.00203 1.88071 A30 1.91180 -0.00086 -0.00142 -0.00091 -0.00231 1.90949 A31 1.89961 -0.00010 0.00282 -0.00545 -0.00263 1.89697 A32 1.88580 0.00097 0.00316 -0.00164 0.00151 1.88731 A33 1.92489 0.00029 -0.00253 0.00441 0.00188 1.92678 A34 1.92413 0.00015 0.00252 -0.00324 -0.00072 1.92341 A35 1.93377 -0.00024 -0.00042 -0.00014 -0.00056 1.93322 A36 1.89588 -0.00013 0.00109 -0.00165 -0.00056 1.89532 A37 1.89708 -0.00015 -0.00167 0.00185 0.00019 1.89726 A38 1.88713 0.00008 0.00104 -0.00131 -0.00027 1.88686 A39 1.98203 0.00113 0.00104 -0.00108 -0.00005 1.98198 A40 2.13814 0.00148 -0.00149 0.00350 0.00198 2.14012 A41 2.16263 -0.00262 0.00057 -0.00294 -0.00240 2.16023 A42 1.92712 0.00050 0.00063 -0.00007 0.00056 1.92769 A43 2.10973 -0.00020 0.00145 -0.00265 -0.00119 2.10855 A44 2.24611 -0.00029 -0.00211 0.00273 0.00063 2.24673 A45 1.99171 -0.00047 -0.00012 -0.00100 -0.00112 1.99059 A46 2.08605 0.00026 -0.00055 0.00159 0.00105 2.08710 A47 2.20537 0.00020 0.00065 -0.00058 0.00007 2.20544 A48 2.11156 0.00023 0.00143 -0.00197 -0.00054 2.11103 A49 2.09359 0.00021 -0.00025 0.00092 0.00067 2.09426 A50 2.07803 -0.00045 -0.00118 0.00105 -0.00013 2.07790 A51 2.10670 0.00031 0.00072 -0.00061 0.00012 2.10682 A52 2.09954 -0.00033 -0.00161 0.00182 0.00021 2.09974 A53 2.07684 0.00002 0.00086 -0.00118 -0.00032 2.07653 A54 2.08811 0.00034 0.00158 -0.00192 -0.00034 2.08777 A55 2.09782 0.00020 0.00186 -0.00229 -0.00043 2.09738 A56 2.09723 -0.00054 -0.00344 0.00421 0.00077 2.09800 A57 2.09209 0.00017 0.00097 -0.00112 -0.00015 2.09194 A58 2.09241 0.00065 0.00242 -0.00285 -0.00044 2.09197 A59 2.09867 -0.00082 -0.00339 0.00397 0.00059 2.09926 A60 2.08725 0.00059 0.00264 -0.00315 -0.00051 2.08674 A61 2.09697 -0.00057 -0.00337 0.00409 0.00072 2.09770 A62 2.09895 -0.00001 0.00073 -0.00094 -0.00021 2.09874 A63 2.10757 0.00003 -0.00039 0.00067 0.00028 2.10785 A64 2.08521 -0.00027 -0.00212 0.00280 0.00067 2.08588 A65 2.09037 0.00024 0.00252 -0.00348 -0.00096 2.08941 A66 2.10862 -0.00157 -0.00194 0.00054 -0.00138 2.10724 A67 2.13381 0.00136 0.00082 0.00055 0.00139 2.13521 A68 2.04073 0.00020 0.00103 -0.00106 -0.00002 2.04070 A69 2.09205 0.00007 0.00027 -0.00052 -0.00024 2.09181 A70 2.09158 -0.00011 -0.00182 0.00264 0.00082 2.09241 A71 2.09955 0.00004 0.00154 -0.00212 -0.00058 2.09896 A72 2.06732 0.00010 0.00202 -0.00305 -0.00103 2.06630 A73 2.07513 -0.00011 -0.00038 0.00046 0.00008 2.07521 A74 2.14073 0.00001 -0.00164 0.00259 0.00095 2.14168 A75 2.06114 0.00003 0.00133 -0.00208 -0.00075 2.06039 A76 2.10059 -0.00012 -0.00283 0.00425 0.00141 2.10200 A77 2.12146 0.00009 0.00150 -0.00217 -0.00066 2.12080 A78 2.07910 0.00014 -0.00019 0.00054 0.00035 2.07945 A79 2.12171 0.00005 0.00157 -0.00232 -0.00075 2.12096 A80 2.08238 -0.00019 -0.00138 0.00178 0.00040 2.08278 A81 2.07672 0.00093 0.00135 -0.00088 0.00047 2.07719 A82 2.05386 -0.00048 -0.00056 0.00036 -0.00020 2.05366 A83 2.15261 -0.00045 -0.00079 0.00052 -0.00027 2.15233 A84 3.13251 0.00082 0.00704 0.00077 0.00781 3.14032 A85 3.14616 -0.00029 -0.00399 0.00421 0.00022 3.14638 D1 0.00407 -0.00009 -0.00435 0.00827 0.00393 0.00800 D2 3.11725 -0.00041 0.00109 -0.01163 -0.01057 3.10669 D3 0.00354 0.00008 0.00305 -0.00513 -0.00207 0.00147 D4 -3.11738 0.00005 0.00378 -0.00582 -0.00204 -3.11942 D5 1.27849 -0.00015 -0.04834 0.06099 0.01264 1.29113 D6 -0.82705 -0.00123 -0.05001 0.05832 0.00831 -0.81874 D7 -2.92716 -0.00116 -0.04923 0.05925 0.01002 -2.91714 D8 0.00095 0.00007 0.00165 -0.00226 -0.00060 0.00035 D9 3.10874 0.00012 -0.00144 0.00471 0.00327 3.11201 D10 -0.00161 -0.00008 -0.00165 0.00154 -0.00011 -0.00171 D11 -3.12980 -0.00011 -0.00579 0.00829 0.00250 -3.12730 D12 -3.10562 -0.00013 0.00205 -0.00655 -0.00451 -3.11014 D13 0.04937 -0.00016 -0.00209 0.00019 -0.00191 0.04746 D14 -1.56759 -0.00017 -0.01083 0.01710 0.00626 -1.56133 D15 2.57145 0.00008 -0.00933 0.01485 0.00552 2.57698 D16 0.53325 0.00003 -0.01180 0.01847 0.00667 0.53993 D17 1.53259 -0.00007 -0.01478 0.02590 0.01112 1.54371 D18 -0.61155 0.00017 -0.01328 0.02365 0.01038 -0.60117 D19 -2.64975 0.00013 -0.01574 0.02727 0.01153 -2.63822 D20 -0.00002 -0.00004 -0.00118 0.00231 0.00114 0.00112 D21 3.13322 0.00002 0.00003 0.00036 0.00039 3.13361 D22 -0.00091 -0.00001 0.00023 -0.00143 -0.00120 -0.00211 D23 -3.13400 -0.00007 -0.00100 0.00056 -0.00043 -3.13444 D24 0.00148 0.00005 0.00086 -0.00012 0.00074 0.00221 D25 3.12904 0.00009 0.00520 -0.00718 -0.00197 3.12707 D26 -0.01049 0.00007 0.00437 -0.00901 -0.00465 -0.01514 D27 -3.12322 0.00032 -0.00112 0.01110 0.00996 -3.11326 D28 0.01350 -0.00002 -0.00196 0.00499 0.00302 0.01652 D29 -3.13877 -0.00006 -0.00376 0.00639 0.00263 -3.13614 D30 0.94067 0.00016 -0.02186 0.02177 -0.00009 0.94058 D31 3.05456 -0.00022 -0.02323 0.02761 0.00437 3.05893 D32 -1.11030 0.00018 -0.02112 0.02425 0.00313 -1.10717 D33 3.06793 0.00008 -0.01930 0.01752 -0.00178 3.06616 D34 -1.10136 -0.00030 -0.02068 0.02336 0.00268 -1.09868 D35 1.01697 0.00009 -0.01857 0.02000 0.00144 1.01840 D36 -1.12615 0.00016 -0.01897 0.01819 -0.00078 -1.12693 D37 0.98775 -0.00022 -0.02034 0.02403 0.00368 0.99143 D38 3.10607 0.00018 -0.01824 0.02067 0.00243 3.10851 D39 -1.01285 -0.00068 -0.02178 -0.05982 -0.08160 -1.09444 D40 1.12316 -0.00171 -0.02784 -0.05289 -0.08074 1.04242 D41 -3.09871 -0.00071 -0.02523 -0.05195 -0.07718 3.10729 D42 -3.12151 -0.00068 -0.02379 -0.05890 -0.08268 3.07900 D43 -0.98549 -0.00171 -0.02985 -0.05197 -0.08183 -1.06732 D44 1.07581 -0.00071 -0.02724 -0.05103 -0.07827 0.99755 D45 1.05226 -0.00044 -0.02429 -0.05830 -0.08257 0.96969 D46 -3.09491 -0.00147 -0.03035 -0.05137 -0.08172 3.10656 D47 -1.03360 -0.00047 -0.02773 -0.05043 -0.07816 -1.11176 D48 -0.03663 0.00043 0.01628 0.00621 0.02249 -0.01415 D49 3.11235 0.00083 0.02431 0.00040 0.02471 3.13707 D50 2.04196 -0.00013 0.01772 0.00094 0.01865 2.06061 D51 -1.09224 0.00027 0.02575 -0.00487 0.02088 -1.07136 D52 -2.13392 0.00113 0.02004 0.00061 0.02065 -2.11328 D53 1.01506 0.00153 0.02807 -0.00520 0.02287 1.03793 D54 1.00966 -0.00030 -0.00909 0.01694 0.00785 1.01752 D55 3.10323 -0.00017 -0.00774 0.01563 0.00790 3.11112 D56 -1.09161 -0.00013 -0.00508 0.01182 0.00674 -1.08487 D57 -1.13934 0.00038 -0.00157 0.00432 0.00275 -1.13660 D58 0.95422 0.00050 -0.00023 0.00301 0.00279 0.95701 D59 3.04257 0.00054 0.00244 -0.00080 0.00164 3.04420 D60 3.08553 -0.00025 -0.00622 0.01000 0.00377 3.08930 D61 -1.10409 -0.00012 -0.00488 0.00869 0.00382 -1.10028 D62 0.98425 -0.00008 -0.00222 0.00487 0.00266 0.98691 D63 2.41357 -0.00003 -0.01399 0.00719 -0.00679 2.40678 D64 -0.75940 -0.00031 -0.00799 -0.01475 -0.02273 -0.78214 D65 -1.71279 -0.00034 -0.02022 0.01559 -0.00463 -1.71743 D66 1.39742 -0.00063 -0.01423 -0.00635 -0.02058 1.37685 D67 0.35412 -0.00038 -0.01579 0.00758 -0.00822 0.34590 D68 -2.81885 -0.00067 -0.00979 -0.01436 -0.02416 -2.84301 D69 -0.01016 -0.00005 -0.00134 0.00132 -0.00002 -0.01018 D70 -3.14022 -0.00001 0.00061 -0.00022 0.00040 -3.13982 D71 3.10871 -0.00003 -0.00208 0.00200 -0.00008 3.10862 D72 -0.02135 0.00002 -0.00013 0.00046 0.00033 -0.02102 D73 2.84012 0.00005 0.00162 -0.00159 0.00003 2.84015 D74 -0.30262 0.00003 0.00034 -0.00015 0.00018 -0.30244 D75 -0.31357 0.00000 -0.00043 0.00000 -0.00042 -0.31400 D76 2.82687 -0.00002 -0.00171 0.00144 -0.00027 2.82660 D77 3.13043 -0.00003 -0.00251 0.00351 0.00100 3.13143 D78 -0.02712 -0.00006 -0.00446 0.00589 0.00143 -0.02569 D79 -0.01003 -0.00000 -0.00124 0.00209 0.00085 -0.00918 D80 3.11562 -0.00003 -0.00320 0.00447 0.00127 3.11689 D81 -3.13383 0.00004 0.00265 -0.00357 -0.00091 -3.13475 D82 -0.00151 0.00007 0.00426 -0.00569 -0.00143 -0.00294 D83 0.00663 0.00001 0.00140 -0.00216 -0.00076 0.00587 D84 3.13895 0.00004 0.00301 -0.00428 -0.00128 3.13768 D85 0.00695 -0.00001 -0.00017 -0.00004 -0.00021 0.00674 D86 3.13983 -0.00002 -0.00053 0.00040 -0.00013 3.13971 D87 -3.11890 0.00002 0.00179 -0.00242 -0.00063 -3.11953 D88 0.01398 0.00002 0.00143 -0.00198 -0.00055 0.01344 D89 3.13778 0.00003 0.00179 -0.00258 -0.00079 3.13699 D90 -0.00041 0.00003 0.00145 -0.00197 -0.00052 -0.00093 D91 0.00490 0.00002 0.00212 -0.00300 -0.00087 0.00403 D92 -3.13329 0.00002 0.00178 -0.00238 -0.00060 -3.13389 D93 -3.14112 -0.00001 -0.00163 0.00251 0.00088 -3.14025 D94 0.00487 -0.00004 -0.00262 0.00358 0.00096 0.00583 D95 -0.00294 -0.00002 -0.00129 0.00190 0.00061 -0.00233 D96 -3.14013 -0.00004 -0.00228 0.00297 0.00069 -3.13944 D97 -0.00023 -0.00000 -0.00014 0.00019 0.00004 -0.00019 D98 -3.13253 -0.00003 -0.00174 0.00228 0.00055 -3.13198 D99 3.13695 0.00002 0.00084 -0.00088 -0.00004 3.13691 D100 0.00466 -0.00001 -0.00075 0.00122 0.00047 0.00513 D101 -3.12875 0.00008 0.00284 -0.00222 0.00062 -3.12812 D102 0.01369 0.00017 0.00019 0.00260 0.00279 0.01648 D103 0.00583 -0.00030 -0.00478 0.00330 -0.00148 0.00435 D104 -3.13492 -0.00020 -0.00742 0.00812 0.00069 -3.13423 D105 -0.01445 0.00048 0.00045 0.00327 0.00373 -0.01073 D106 3.12874 -0.00013 -0.00378 0.00334 -0.00043 3.12831 D107 3.13426 0.00087 0.00822 -0.00234 0.00588 3.14014 D108 -0.00573 0.00026 0.00399 -0.00226 0.00172 -0.00401 D109 3.13828 0.00014 0.00270 -0.00223 0.00046 3.13874 D110 -0.00220 0.00012 0.00247 -0.00237 0.00010 -0.00209 D111 -0.00417 0.00005 0.00536 -0.00707 -0.00171 -0.00588 D112 3.13855 0.00002 0.00514 -0.00721 -0.00207 3.13648 D113 3.14076 0.00009 0.00074 0.00002 0.00076 3.14152 D114 0.00186 -0.00009 -0.00168 0.00152 -0.00017 0.00168 D115 -0.00196 0.00012 0.00097 0.00015 0.00112 -0.00084 D116 -3.14086 -0.00006 -0.00146 0.00165 0.00019 -3.14068 D117 0.00220 -0.00015 -0.00186 0.00096 -0.00090 0.00130 D118 -3.13751 -0.00028 -0.00262 0.00056 -0.00206 -3.13957 D119 3.14107 0.00002 0.00060 -0.00054 0.00005 3.14111 D120 0.00136 -0.00011 -0.00016 -0.00095 -0.00111 0.00025 D121 -3.13830 -0.00063 -0.00484 0.00020 -0.00463 3.14025 D122 0.00171 -0.00004 -0.00066 0.00012 -0.00053 0.00118 D123 0.00145 -0.00051 -0.00409 0.00059 -0.00350 -0.00205 D124 3.14146 0.00009 0.00008 0.00052 0.00060 -3.14112 Item Value Threshold Converged? Maximum Force 0.002758 0.000002 NO RMS Force 0.000621 0.000001 NO Maximum Displacement 0.427958 0.000006 NO RMS Displacement 0.112252 0.000004 NO Predicted change in Energy=-4.185636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977739 7.912015 6.692868 2 9 0 -1.990293 10.797016 2.795733 3 9 0 2.402849 9.340033 -0.018281 4 8 0 1.089558 8.452746 4.514173 5 7 0 1.120969 11.253033 5.063263 6 7 0 2.147269 11.001005 5.908411 7 7 0 2.688022 12.670724 4.492339 8 7 0 -0.489370 7.383658 6.508267 9 7 0 3.764204 4.199638 11.980324 10 6 0 3.059199 11.872207 5.527174 11 6 0 1.463620 12.247252 4.229887 12 6 0 -0.103079 10.473657 5.114915 13 6 0 -0.051873 9.218803 4.202027 14 6 0 -1.350930 8.369912 4.402108 15 6 0 -1.388731 7.162402 3.454980 16 6 0 -1.474731 7.892745 5.827717 17 6 0 -2.195023 7.199680 8.045516 18 6 0 -0.874379 6.993192 7.777334 19 6 0 2.982054 4.675600 11.271401 20 6 0 0.120115 6.400659 8.689247 21 6 0 -0.120649 6.325030 10.066314 22 6 0 0.811342 5.756896 10.916395 23 6 0 2.010649 5.260001 10.394801 24 6 0 2.267300 5.335165 9.022532 25 6 0 1.325311 5.902366 8.181644 26 6 0 0.081266 9.650159 2.745030 27 6 0 1.198060 9.289095 1.994885 28 6 0 1.307550 9.703727 0.679727 29 6 0 0.342780 10.473615 0.056130 30 6 0 -0.777799 10.837968 0.791250 31 6 0 -0.884915 10.422996 2.105623 32 1 0 4.021337 11.940534 6.015931 33 1 0 0.797720 12.632788 3.471916 34 1 0 0.898761 8.013032 5.367327 35 1 0 -2.205246 9.012462 4.183650 36 1 0 -2.747934 6.959382 8.940952 37 1 0 -1.036868 6.725224 10.483989 38 1 0 0.616720 5.704499 11.981017 39 1 0 3.195968 4.947980 8.619782 40 1 0 1.517638 5.953754 7.117399 41 1 0 1.974500 8.683650 2.441794 42 1 0 0.465855 10.777162 -0.976343 43 1 0 -1.568546 11.438386 0.358214 44 1 0 -0.936776 11.116302 4.836369 45 1 0 -0.231792 10.169902 6.152096 46 1 0 -0.515776 6.526911 3.613844 47 1 0 -2.287718 6.570176 3.634950 48 1 0 -1.399811 7.487871 2.413342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.948327 0.000000 3 F 8.719488 5.416749 0.000000 4 O 4.645643 4.234870 4.801578 0.000000 5 N 5.533300 3.876802 5.578967 2.853785 0.000000 6 N 6.035142 5.181680 6.160344 3.091323 1.353177 7 N 7.719357 5.317507 5.614314 4.510754 2.188940 8 N 2.550533 5.261814 7.401902 2.759053 4.433203 9 N 9.337705 12.688434 13.124156 8.999226 10.226573 10 C 7.313451 5.840734 6.131458 4.074109 2.086942 11 C 6.677291 4.011172 5.232686 3.823482 1.341788 12 C 4.161203 3.007448 5.823614 2.422263 1.452029 13 C 4.058653 2.868082 4.883785 1.409661 2.501075 14 C 2.846710 2.979943 5.879781 2.444464 3.854840 15 C 3.683854 3.742579 5.584057 2.988109 5.061464 16 C 1.734327 4.230073 7.162818 2.935060 4.314346 17 C 1.717476 6.367336 9.526088 4.982873 6.026550 18 C 2.538587 6.366372 8.776076 4.078672 5.430823 19 C 8.182695 11.577259 12.229037 7.969222 9.234027 20 C 3.983268 7.649528 9.469521 4.752065 6.139625 21 C 4.696981 8.738168 10.823925 6.067787 7.131434 22 C 6.069584 9.959775 11.616320 6.952226 8.035082 23 C 6.754369 10.218215 11.190745 6.754540 8.070518 24 C 6.291099 9.312999 9.889066 5.606396 7.211868 25 C 4.977086 7.997429 8.956417 4.473294 6.196426 26 C 5.288107 2.368377 3.622404 2.362270 3.004062 27 C 6.434647 3.616735 2.346689 2.656702 3.643890 28 C 7.598143 4.067988 1.348766 4.039239 4.653014 29 C 7.850728 3.612927 2.352537 4.951337 5.126836 30 C 6.944784 2.343026 3.607724 4.799632 4.693366 31 C 5.632739 1.355730 4.061178 3.685315 3.668810 32 H 8.103966 6.914985 6.767114 4.797423 3.129277 33 H 6.849402 3.405922 5.059659 4.317895 2.130868 34 H 4.098111 4.765533 5.746998 0.978583 3.261815 35 H 2.846735 2.270936 6.244843 3.358312 4.105798 36 H 2.452388 7.284585 10.604996 6.045896 6.959908 37 H 4.421318 8.752017 11.356344 6.568464 7.385228 38 H 6.764450 10.821261 12.664538 7.970583 8.882332 39 H 7.114293 9.748235 9.722926 5.794512 7.530481 40 H 4.921730 7.378317 7.947855 3.633867 5.697295 41 H 6.572041 4.506792 2.581915 2.265215 3.768599 42 H 8.881677 4.501290 2.595220 5.994804 6.093641 43 H 7.385725 2.555527 4.507417 5.766416 5.422668 44 H 4.228423 2.318629 6.154337 3.362197 2.074727 45 H 3.595929 3.840674 6.760441 2.716133 2.046629 46 H 4.178535 4.591002 5.442826 2.663931 5.207299 47 H 3.409915 4.319598 6.558935 3.965237 5.965599 48 H 4.580840 3.383095 4.878885 3.397270 5.249082 6 7 8 9 10 6 N 0.000000 7 N 2.255135 0.000000 8 N 4.516292 6.489442 0.000000 9 N 9.259654 11.357262 7.627207 0.000000 10 C 1.317554 1.358781 5.805338 10.050298 0.000000 11 C 2.199534 1.321881 5.714869 11.407280 2.090331 12 C 2.443727 3.606238 3.411560 10.072390 3.482227 13 C 3.305181 4.416680 2.979580 10.012810 4.298294 14 C 4.629146 5.900699 2.480098 10.049136 5.742915 15 C 5.766932 6.930919 3.190668 10.392892 6.801494 16 C 4.773540 6.476174 1.301251 8.884822 6.040113 17 C 6.154087 8.148713 2.303526 7.745666 7.468694 18 C 5.355913 7.464333 1.382472 6.854598 6.658907 19 C 8.334824 10.486380 6.486280 1.157959 9.208325 20 C 5.745049 7.970062 2.468691 5.380991 6.969558 21 C 6.655551 8.900880 3.730463 4.824189 7.841326 22 C 7.373282 9.622445 4.875428 3.503768 8.455388 23 C 7.287352 9.498248 5.085781 2.590986 8.277350 24 C 6.466367 8.631922 4.256417 3.504094 7.455034 25 C 5.642635 7.828067 2.878800 4.824671 6.759554 26 C 4.012498 4.355695 4.429967 11.338557 4.641757 27 C 4.375765 4.460120 5.181575 11.497680 4.755351 28 C 5.452265 5.024418 6.525604 12.807561 5.591808 29 C 6.146830 5.477901 7.202109 13.901630 6.266364 30 C 5.896435 5.391564 6.685785 13.780152 6.182328 31 C 4.897901 4.849182 5.364448 12.564005 5.418787 32 H 2.099144 2.152264 6.430707 9.775560 1.081325 33 H 3.228081 2.148474 6.199144 12.341436 3.149103 34 H 3.283220 5.065684 1.903881 8.153800 4.425638 35 H 5.086600 6.117372 3.316787 10.935526 6.139835 36 H 7.035201 9.053133 3.346503 7.698176 8.337417 37 H 7.025450 9.226248 4.066898 5.627423 8.236456 38 H 8.201957 10.435463 5.830438 3.488734 9.255183 39 H 6.714940 8.771236 4.896197 3.489434 7.584711 40 H 5.228081 7.306054 2.538454 5.636668 6.319280 41 H 4.173418 4.539890 4.929183 10.690789 4.567607 42 H 7.090634 6.199200 8.273312 14.900273 7.086627 43 H 6.693525 6.060364 7.445037 14.693914 6.951429 44 H 3.267094 3.959008 4.114370 10.998888 4.125096 45 H 2.531807 4.187388 2.820701 9.250960 3.757524 46 H 5.689848 6.984447 3.018674 9.681550 6.709207 47 H 6.668582 7.918951 3.485937 10.577830 7.764120 48 H 6.094211 6.920591 4.196210 11.358111 6.985780 11 12 13 14 15 11 C 0.000000 12 C 2.526551 0.000000 13 C 3.386591 1.552625 0.000000 14 C 4.794279 2.547737 1.564671 0.000000 15 C 5.881503 3.920802 2.563991 1.535110 0.000000 16 C 5.490783 3.008425 2.534920 1.508435 2.484085 17 C 7.309081 4.866577 4.841730 3.918719 4.660957 18 C 6.756905 4.449384 4.291000 3.676222 4.356138 19 C 10.450765 9.002103 8.934286 8.922437 9.294321 20 C 7.474860 5.423558 5.301571 4.941810 5.500402 21 C 8.464425 6.459704 6.539764 6.146411 6.783728 22 C 9.341283 7.532674 7.603464 7.344331 7.904966 23 C 9.334189 7.715391 7.633908 7.542157 7.958394 24 C 8.449395 6.876938 6.610482 6.606784 6.906736 25 C 7.476168 5.686988 5.360293 5.247470 5.594200 26 C 3.295542 2.515649 1.525332 2.536952 2.975543 27 C 3.717048 3.582001 2.537469 3.624495 3.653243 28 C 4.370070 4.717367 3.806544 4.764734 4.629286 29 C 4.671437 5.078395 4.349571 5.116810 5.051182 30 C 4.339846 4.391132 3.844745 4.411130 4.580226 31 C 3.654589 3.109609 2.557137 3.115472 3.564557 32 H 3.134637 4.469270 5.223898 6.649438 7.658842 33 H 1.080083 2.858799 3.593072 4.863544 5.891178 34 H 4.420572 2.668721 1.927567 2.473888 3.100526 35 H 4.891480 2.724234 2.163314 1.091077 2.149506 36 H 8.239714 5.829576 5.901791 4.954021 5.655488 37 H 8.709709 6.614354 6.830168 6.308162 7.051376 38 H 10.178648 8.390849 8.562128 8.271392 8.879224 39 H 8.692041 7.328091 6.950177 7.083267 7.252470 40 H 6.924503 5.202517 4.650086 4.630260 4.829195 41 H 4.019643 3.829626 2.736969 3.872951 3.827802 42 H 5.501048 6.125293 5.432498 6.166303 6.011871 43 H 4.983788 5.069960 4.690601 5.080941 5.282643 44 H 2.721906 1.088866 2.187680 2.811185 4.212579 45 H 3.299195 1.088384 2.177091 2.748616 4.202142 46 H 6.084391 4.242680 2.794180 2.171519 1.091392 47 H 6.830496 4.711699 3.512236 2.169137 1.091466 48 H 5.843867 4.230240 2.830629 2.176139 1.091358 16 17 18 19 20 16 C 0.000000 17 C 2.432651 0.000000 18 C 2.229490 1.363326 0.000000 19 C 7.736063 6.601473 5.696650 0.000000 20 C 3.599752 2.532328 1.473669 4.223038 0.000000 21 C 4.717730 3.025172 2.500796 3.714784 1.400001 22 C 5.973494 4.400204 3.771443 2.450964 2.419176 23 C 6.319611 5.193185 4.263622 1.433032 2.790006 24 C 5.545346 4.933893 3.764269 2.450166 2.420074 25 C 4.164471 3.754238 2.488374 3.714344 1.399448 26 C 3.874608 6.267495 5.770340 10.288821 6.774546 27 C 4.876905 7.244915 6.557659 10.512884 7.370176 28 C 6.125564 8.531887 7.904672 11.843546 8.744865 29 C 6.578408 8.999410 8.556390 12.898258 9.548259 30 C 5.875887 8.238327 7.974773 12.725755 9.103533 31 C 4.539167 6.883929 6.628120 11.489017 7.780320 32 H 6.828382 8.077007 7.179608 9.026591 7.283980 33 H 5.760368 7.706684 7.289553 11.354300 8.155925 34 H 2.420722 4.172018 3.161049 7.094833 3.773749 35 H 2.119050 4.266180 4.331654 9.795544 5.703439 36 H 3.490623 1.079473 2.205756 6.593893 2.932787 37 H 4.820343 2.740909 2.724737 4.579598 2.159873 38 H 6.857528 5.062571 4.642742 2.675256 3.401030 39 H 6.187302 5.870495 4.632530 2.674142 3.402348 40 H 3.791733 4.024622 2.690296 4.586277 2.150233 41 H 4.897673 7.140644 6.280267 9.748929 6.905177 42 H 7.640743 10.063428 9.630239 13.912856 10.615881 43 H 6.518882 8.800778 8.676690 13.621339 9.881111 44 H 3.415184 5.217445 5.064899 9.912089 6.180531 45 H 2.614491 4.032559 3.625714 8.168442 4.557210 46 H 2.772423 4.786669 4.204838 8.619765 5.116641 47 H 2.686701 4.456227 4.397251 9.469705 5.601100 48 H 3.439112 5.695332 5.412320 10.274962 6.548221 21 22 23 24 25 21 C 0.000000 22 C 1.383481 0.000000 23 C 2.405124 1.399036 0.000000 24 C 2.787762 2.425776 1.398086 0.000000 25 C 2.412764 2.786429 2.404243 1.384252 0.000000 26 C 8.043535 9.080843 9.028566 7.924957 6.719403 27 C 8.699002 9.603089 9.351604 8.134166 7.054226 28 C 10.077865 10.982397 10.706246 9.466142 8.410078 29 C 10.845705 11.849571 11.698362 10.512079 9.374735 30 C 10.335631 11.439458 11.450648 10.358932 9.132424 31 C 8.986102 10.113332 10.185838 9.146918 7.889184 32 H 8.068180 8.517981 8.236923 7.466404 6.958329 33 H 9.171548 10.134019 10.186045 9.285704 8.231553 34 H 5.095981 5.990821 5.838747 4.733327 3.543619 35 H 6.795114 8.064016 8.392445 7.545923 6.174260 36 H 2.927708 4.244619 5.257917 5.272316 4.276115 37 H 1.083543 2.130848 3.382631 3.871130 3.399673 38 H 2.143562 1.083533 2.157938 3.407852 3.869947 39 H 3.871521 3.408111 2.157089 1.083764 2.145268 40 H 3.393808 3.869106 3.386107 2.138733 1.082704 41 H 8.251427 9.040890 8.658696 7.389466 6.411152 42 H 11.920811 12.913544 12.732964 11.525538 10.410140 43 H 11.067521 12.223680 12.317311 11.270910 10.011392 44 H 7.139655 8.291312 8.595332 7.823784 6.594924 45 H 5.487850 6.577331 6.865582 6.153010 4.975489 46 H 6.467709 7.461998 7.346378 6.198361 4.964318 47 H 6.791078 7.955189 8.117149 7.162366 5.845715 48 H 7.845792 8.954741 8.960934 7.858960 6.573693 26 27 28 29 30 26 C 0.000000 27 C 1.392950 0.000000 28 C 2.402523 1.383311 0.000000 29 C 2.824297 2.427625 1.382889 0.000000 30 C 2.442568 2.784199 2.376472 1.388832 0.000000 31 C 1.392704 2.374190 2.712458 2.389607 1.382480 32 H 5.609704 5.582995 6.390854 7.155618 7.179461 33 H 3.152419 3.677251 4.078682 4.066521 3.590211 34 H 3.197644 3.618188 4.999915 5.879830 5.633081 35 H 2.775684 4.055823 5.009496 5.065948 4.108339 36 H 7.323532 8.321435 9.603448 10.042033 9.238101 37 H 8.348471 9.145120 10.511485 11.166652 10.532377 38 H 10.057754 10.625917 12.007923 12.846106 12.389837 39 H 8.143990 8.168609 9.446042 10.583452 10.572071 40 H 5.902896 6.121011 7.453190 8.465869 8.315331 41 H 2.147190 1.081273 2.142488 3.399687 3.865298 42 H 3.907257 3.402743 2.145526 1.083184 2.162119 43 H 3.408302 3.866814 3.374069 2.162222 1.083191 44 H 2.749488 3.996278 4.930521 4.990090 4.057799 45 H 3.460670 4.483603 5.703833 6.130512 5.429834 46 H 3.296357 3.631518 4.693156 5.382464 5.159544 47 H 3.986269 4.715186 5.610564 5.913063 5.346076 48 H 2.641798 3.188801 3.904516 4.184225 3.773755 31 32 33 34 35 31 C 0.000000 32 H 6.454823 0.000000 33 H 3.095351 4.164485 0.000000 34 H 4.430366 5.059293 4.994491 0.000000 35 H 2.837442 7.120477 4.757219 3.469122 0.000000 36 H 7.886013 8.898914 8.641155 5.213383 5.209758 37 H 9.159347 8.529270 9.350625 5.620083 6.803737 38 H 11.047286 9.276950 10.974459 7.010689 8.927768 39 H 9.437355 7.507136 9.555542 5.024954 8.085320 40 H 7.131920 6.582042 7.643122 2.772432 5.641138 41 H 3.363717 5.250837 4.247546 3.188368 4.540094 42 H 3.383567 7.930119 4.831200 6.933251 6.072435 43 H 2.133496 7.969235 4.089126 6.550715 4.574325 44 H 2.817861 5.162714 2.677675 3.644365 2.541889 45 H 4.106650 4.608990 3.782733 2.558534 3.018107 46 H 4.194100 7.460746 6.247171 2.698920 3.058913 47 H 4.376176 8.620557 6.804541 3.903411 2.504523 48 H 2.995792 7.886299 5.693847 3.779585 2.471253 36 37 38 39 40 36 H 0.000000 37 H 2.315932 0.000000 38 H 4.705063 2.453024 0.000000 39 H 6.283221 4.954873 4.303806 0.000000 40 H 4.746762 4.295882 4.952632 2.466887 0.000000 41 H 8.216663 8.807990 10.085420 7.322210 5.433446 42 H 11.102100 12.248085 13.915741 11.555020 9.480514 43 H 9.752734 11.181587 13.143150 11.536007 9.235382 44 H 6.116198 7.154522 9.096535 8.333185 6.154603 45 H 4.941268 5.592786 7.391625 6.716210 4.665641 46 H 5.792033 6.892732 8.483424 6.428801 4.091232 47 H 5.340126 6.964051 8.879301 7.586230 5.195013 48 H 6.686287 8.114722 9.939176 8.129707 5.743969 41 42 43 44 45 41 H 0.000000 42 H 4.282809 0.000000 43 H 4.948034 2.521319 0.000000 44 H 4.486348 5.989158 4.533954 0.000000 45 H 4.565414 7.188192 6.079887 1.767431 0.000000 46 H 3.496670 6.332301 5.985819 4.768051 4.449129 47 H 4.904784 6.822383 5.912163 4.892414 4.849833 48 H 3.580039 5.078396 4.456297 4.387593 4.747193 46 47 48 46 H 0.000000 47 H 1.772596 0.000000 48 H 1.773744 1.767164 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2285459 0.0720860 0.0652319 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.9698784695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.043319 -0.000101 -0.003210 Rot= 0.999999 -0.000284 -0.000632 0.001152 Ang= -0.15 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3173. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3461 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3173. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3151 1521. Error on total polarization charges = 0.01087 SCF Done: E(RCAM-B3LYP) = -1794.77799112 A.U. after 11 cycles NFock= 11 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 -0.000500663 0.000953577 -0.000211528 2 9 -0.000628037 0.000509855 0.000548192 3 9 -0.001597950 0.000516145 0.000788727 4 8 -0.002623700 0.000391826 0.000585224 5 7 -0.000481418 -0.001681443 0.001401701 6 7 -0.000271102 -0.000999586 0.000469666 7 7 -0.001561318 -0.000428889 -0.000552585 8 7 -0.000286286 0.000957887 0.000413144 9 7 -0.000758832 0.000678605 -0.000811636 10 6 -0.001571942 0.000346802 -0.000898261 11 6 0.002407938 0.001767532 0.000281411 12 6 0.001642682 0.000025328 -0.000473225 13 6 0.000817953 -0.000217848 0.000267480 14 6 0.000632225 0.000154861 0.000263261 15 6 -0.000082920 -0.000268768 0.000235618 16 6 0.000561515 -0.000754799 -0.000536675 17 6 -0.000125433 -0.000233614 -0.000146209 18 6 0.000611574 0.000007952 -0.000299020 19 6 0.001123948 -0.001176487 0.001397789 20 6 0.000417140 -0.000045681 0.000099838 21 6 0.000534358 -0.000313699 -0.000858576 22 6 0.000370013 -0.000018997 -0.001054046 23 6 0.000177134 0.000122846 0.000082899 24 6 -0.001123338 0.000375074 0.000709766 25 6 -0.000727775 0.000188298 0.000172220 26 6 0.000030811 -0.000167598 -0.000683510 27 6 -0.000170748 -0.000011467 0.000340488 28 6 0.001616548 -0.000386022 -0.001034458 29 6 0.000101149 -0.000110495 -0.000079818 30 6 0.000047773 -0.000096345 0.000201839 31 6 0.000592994 0.000111761 -0.000329118 32 1 -0.000198319 -0.000036781 -0.000132118 33 1 0.000203500 0.000077161 -0.000378117 34 1 0.001226580 -0.000445994 -0.000664674 35 1 -0.000213311 0.000346149 -0.000103133 36 1 0.000144323 -0.000093359 -0.000105693 37 1 -0.000185605 0.000240098 -0.000114926 38 1 0.000388596 -0.000158122 0.000083367 39 1 0.000056135 -0.000011626 0.000338959 40 1 -0.000265656 0.000295012 -0.000158383 41 1 0.000001711 0.000159623 0.000214548 42 1 0.000186226 -0.000085398 0.000080918 43 1 -0.000161233 0.000023999 0.000119905 44 1 -0.000441763 0.000281012 -0.000561824 45 1 0.000004452 -0.000418203 0.000795823 46 1 0.000170342 0.000162840 0.000002022 47 1 -0.000149844 -0.000329695 0.000056331 48 1 0.000059570 -0.000203327 0.000236392 ------------------------------------------------------------------- Cartesian Forces: Max 0.002623700 RMS 0.000663245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002621943 RMS 0.000498627 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= -2.32D-04 DEPred=-4.19D-04 R= 5.55D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 2.5227D-01 7.6333D-01 Trust test= 5.55D-01 RLast= 2.54D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00245 0.00303 0.00451 0.00596 0.00787 Eigenvalues --- 0.01087 0.01115 0.01241 0.01492 0.01567 Eigenvalues --- 0.01651 0.01686 0.01746 0.01812 0.01873 Eigenvalues --- 0.02044 0.02126 0.02131 0.02177 0.02183 Eigenvalues --- 0.02212 0.02213 0.02219 0.02225 0.02238 Eigenvalues --- 0.02243 0.02248 0.02263 0.02273 0.02276 Eigenvalues --- 0.02282 0.02297 0.02303 0.02380 0.02486 Eigenvalues --- 0.02532 0.02547 0.02581 0.04202 0.04474 Eigenvalues --- 0.04929 0.05358 0.05423 0.05534 0.05620 Eigenvalues --- 0.05877 0.06699 0.07353 0.09582 0.12614 Eigenvalues --- 0.15486 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16046 0.16353 0.16509 Eigenvalues --- 0.17710 0.18858 0.20504 0.21861 0.22068 Eigenvalues --- 0.22280 0.22643 0.23203 0.23517 0.23685 Eigenvalues --- 0.23733 0.24299 0.24621 0.24944 0.24990 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25165 Eigenvalues --- 0.26253 0.27301 0.27876 0.28976 0.29259 Eigenvalues --- 0.30522 0.31051 0.32985 0.34455 0.34556 Eigenvalues --- 0.34661 0.34710 0.34840 0.34895 0.35268 Eigenvalues --- 0.35468 0.35525 0.35534 0.35579 0.35620 Eigenvalues --- 0.35646 0.35782 0.35874 0.35960 0.36114 Eigenvalues --- 0.36569 0.39178 0.40456 0.42189 0.42809 Eigenvalues --- 0.43240 0.43321 0.44086 0.46062 0.46693 Eigenvalues --- 0.46953 0.47088 0.47183 0.47405 0.47511 Eigenvalues --- 0.48266 0.48510 0.48648 0.50263 0.51935 Eigenvalues --- 0.52102 0.53261 0.54068 0.56071 0.60131 Eigenvalues --- 0.63411 0.64885 1.30122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.33229441D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.35363 0.24518 0.40443 -0.00325 Iteration 1 RMS(Cart)= 0.05111337 RMS(Int)= 0.00024877 Iteration 2 RMS(Cart)= 0.00072423 RMS(Int)= 0.00000645 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27740 0.00007 0.00272 -0.00133 0.00139 3.27879 R2 3.24556 0.00043 0.00085 0.00043 0.00129 3.24685 R3 2.56196 0.00093 0.00147 0.00018 0.00165 2.56361 R4 2.54880 -0.00184 -0.00364 0.00004 -0.00360 2.54520 R5 2.66387 -0.00112 -0.00360 0.00039 -0.00321 2.66066 R6 1.84925 -0.00062 -0.00311 0.00095 -0.00216 1.84710 R7 2.55713 -0.00099 0.00025 -0.00128 -0.00103 2.55610 R8 2.53561 0.00150 0.00202 0.00074 0.00276 2.53838 R9 2.74394 -0.00177 -0.00364 -0.00039 -0.00402 2.73991 R10 2.48982 -0.00005 -0.00025 0.00002 -0.00022 2.48959 R11 2.56772 -0.00031 -0.00008 -0.00029 -0.00038 2.56735 R12 2.49799 -0.00262 -0.00230 -0.00144 -0.00375 2.49425 R13 2.45901 -0.00068 -0.00151 0.00029 -0.00123 2.45778 R14 2.61249 -0.00085 -0.00055 -0.00045 -0.00100 2.61149 R15 2.18822 -0.00129 -0.00050 -0.00025 -0.00075 2.18748 R16 2.04341 -0.00024 -0.00006 -0.00043 -0.00049 2.04292 R17 2.04106 0.00017 0.00032 0.00002 0.00034 2.04141 R18 2.93404 -0.00088 -0.00037 -0.00057 -0.00094 2.93309 R19 2.05766 0.00065 0.00055 0.00067 0.00122 2.05888 R20 2.05675 0.00087 0.00084 0.00030 0.00113 2.05788 R21 2.95680 -0.00121 -0.00230 0.00068 -0.00162 2.95518 R22 2.88246 -0.00003 0.00128 -0.00131 -0.00003 2.88243 R23 2.90094 0.00018 -0.00016 0.00027 0.00011 2.90105 R24 2.85053 -0.00130 -0.00184 -0.00016 -0.00201 2.84852 R25 2.06184 0.00039 0.00061 0.00015 0.00076 2.06259 R26 2.06243 0.00004 -0.00016 -0.00001 -0.00017 2.06226 R27 2.06257 0.00031 0.00018 0.00037 0.00055 2.06313 R28 2.06237 -0.00029 0.00002 -0.00024 -0.00022 2.06214 R29 2.57631 0.00028 0.00028 0.00002 0.00030 2.57662 R30 2.03991 -0.00014 -0.00007 -0.00020 -0.00027 2.03964 R31 2.78483 -0.00014 -0.00022 0.00014 -0.00008 2.78475 R32 2.70804 0.00081 0.00058 0.00072 0.00130 2.70934 R33 2.64562 -0.00089 -0.00060 -0.00066 -0.00126 2.64436 R34 2.64457 -0.00121 -0.00059 -0.00098 -0.00157 2.64300 R35 2.61440 0.00029 -0.00024 0.00043 0.00020 2.61460 R36 2.04760 0.00020 0.00035 0.00010 0.00045 2.04805 R37 2.64379 -0.00091 -0.00025 -0.00091 -0.00116 2.64263 R38 2.04758 0.00002 0.00021 -0.00008 0.00013 2.04771 R39 2.64200 -0.00062 -0.00039 -0.00053 -0.00092 2.64108 R40 2.61586 0.00040 -0.00018 0.00053 0.00035 2.61621 R41 2.04802 -0.00007 0.00017 -0.00020 -0.00003 2.04799 R42 2.04601 0.00012 0.00010 0.00006 0.00015 2.04617 R43 2.63229 -0.00038 -0.00002 -0.00049 -0.00051 2.63179 R44 2.63183 -0.00001 -0.00023 0.00019 -0.00004 2.63179 R45 2.61408 0.00011 0.00063 -0.00026 0.00038 2.61445 R46 2.04331 0.00000 -0.00011 0.00016 0.00005 2.04336 R47 2.61328 -0.00014 0.00044 -0.00030 0.00014 2.61342 R48 2.62451 0.00031 -0.00015 0.00040 0.00025 2.62476 R49 2.04692 -0.00008 0.00005 -0.00013 -0.00008 2.04684 R50 2.61251 -0.00021 -0.00030 -0.00004 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0.00355 3.13061 D26 -0.01514 0.00034 0.00635 0.00143 0.00778 -0.00736 D27 -3.11326 -0.00012 -0.00866 0.00467 -0.00397 -3.11723 D28 0.01652 -0.00008 -0.00352 0.00090 -0.00262 0.01390 D29 -3.13614 -0.00012 -0.00389 -0.00028 -0.00417 -3.14031 D30 0.94058 -0.00001 -0.00174 -0.01477 -0.01651 0.92407 D31 3.05893 -0.00058 -0.00838 -0.01029 -0.01867 3.04026 D32 -1.10717 0.00005 -0.00506 -0.01145 -0.01651 -1.12368 D33 3.06616 0.00014 -0.00024 -0.01419 -0.01443 3.05172 D34 -1.09868 -0.00043 -0.00688 -0.00971 -0.01659 -1.11527 D35 1.01840 0.00020 -0.00356 -0.01087 -0.01444 1.00397 D36 -1.12693 0.00007 -0.00093 -0.01340 -0.01434 -1.14127 D37 0.99143 -0.00050 -0.00758 -0.00893 -0.01650 0.97493 D38 3.10851 0.00013 -0.00425 -0.01009 -0.01434 3.09417 D39 -1.09444 0.00064 0.03376 0.00472 0.03848 -1.05596 D40 1.04242 0.00060 0.02825 0.00602 0.03426 1.07668 D41 3.10729 0.00009 0.02788 0.00543 0.03330 3.14059 D42 3.07900 0.00067 0.03553 0.00261 0.03816 3.11716 D43 -1.06732 0.00063 0.03003 0.00391 0.03393 -1.03339 D44 0.99755 0.00012 0.02965 0.00331 0.03297 1.03052 D45 0.96969 0.00064 0.03468 0.00281 0.03750 1.00719 D46 3.10656 0.00060 0.02918 0.00411 0.03327 3.13983 D47 -1.11176 0.00009 0.02880 0.00351 0.03231 -1.07945 D48 -0.01415 -0.00011 0.00030 0.01151 0.01180 -0.00234 D49 3.13707 0.00010 0.00353 0.01507 0.01859 -3.12753 D50 2.06061 0.00049 0.00389 0.00969 0.01359 2.07420 D51 -1.07136 0.00069 0.00712 0.01325 0.02037 -1.05099 D52 -2.11328 -0.00015 0.00406 0.00955 0.01361 -2.09967 D53 1.03793 0.00006 0.00729 0.01310 0.02039 1.05832 D54 1.01752 -0.00070 -0.01039 0.00031 -0.01008 1.00743 D55 3.11112 -0.00073 -0.00996 0.00043 -0.00953 3.10160 D56 -1.08487 -0.00056 -0.00822 0.00089 -0.00733 -1.09220 D57 -1.13660 0.00039 0.00012 -0.00358 -0.00347 -1.14007 D58 0.95701 0.00036 0.00055 -0.00346 -0.00291 0.95410 D59 3.04420 0.00053 0.00229 -0.00300 -0.00072 3.04349 D60 3.08930 0.00003 -0.00455 -0.00130 -0.00585 3.08345 D61 -1.10028 0.00000 -0.00412 -0.00118 -0.00529 -1.10557 D62 0.98691 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-0.00092 -0.00001 -0.00093 3.14158 D117 0.00130 -0.00007 -0.00061 -0.00099 -0.00160 -0.00030 D118 -3.13957 -0.00010 -0.00048 -0.00176 -0.00224 3.14138 D119 3.14111 0.00002 0.00023 0.00028 0.00051 -3.14156 D120 0.00025 -0.00001 0.00036 -0.00049 -0.00013 0.00012 D121 3.14025 -0.00017 -0.00039 -0.00331 -0.00370 3.13655 D122 0.00118 -0.00004 -0.00005 -0.00088 -0.00093 0.00025 D123 -0.00205 -0.00014 -0.00052 -0.00255 -0.00307 -0.00512 D124 -3.14112 -0.00001 -0.00017 -0.00012 -0.00030 -3.14142 Item Value Threshold Converged? Maximum Force 0.002622 0.000002 NO RMS Force 0.000499 0.000001 NO Maximum Displacement 0.210378 0.000006 NO RMS Displacement 0.051251 0.000004 NO Predicted change in Energy=-1.686518D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982125 7.899775 6.662748 2 9 0 -1.981604 10.839198 2.835535 3 9 0 2.349890 9.374938 -0.068654 4 8 0 1.087409 8.415241 4.459612 5 7 0 1.132797 11.190993 5.089275 6 7 0 2.147594 10.910526 5.938472 7 7 0 2.718911 12.602943 4.558953 8 7 0 -0.489566 7.382096 6.492047 9 7 0 3.772917 4.283749 12.006580 10 6 0 3.070304 11.780539 5.581655 11 6 0 1.494566 12.198148 4.277433 12 6 0 -0.096908 10.423346 5.116727 13 6 0 -0.054181 9.189168 4.176474 14 6 0 -1.350321 8.336460 4.372505 15 6 0 -1.373040 7.118999 3.437616 16 6 0 -1.476408 7.872250 5.801065 17 6 0 -2.199167 7.204211 8.024816 18 6 0 -0.875869 7.004348 7.763992 19 6 0 2.985604 4.744452 11.293948 20 6 0 0.119984 6.428818 8.685195 21 6 0 -0.123102 6.365180 10.061784 22 6 0 0.810078 5.811120 10.919978 23 6 0 2.013597 5.315801 10.408333 24 6 0 2.271967 5.380662 9.036358 25 6 0 1.329328 5.933830 8.186593 26 6 0 0.066644 9.652414 2.728235 27 6 0 1.169520 9.293329 1.957337 28 6 0 1.271151 9.738308 0.651289 29 6 0 0.311731 10.539159 0.059057 30 6 0 -0.793532 10.904930 0.816565 31 6 0 -0.892744 10.459054 2.121217 32 1 0 4.028544 11.829207 6.079762 33 1 0 0.841790 12.603734 3.518252 34 1 0 0.919385 7.969705 5.313225 35 1 0 -2.207226 8.972889 4.144477 36 1 0 -2.752525 6.969114 8.921184 37 1 0 -1.042602 6.765604 10.472595 38 1 0 0.614519 5.767883 11.984908 39 1 0 3.204977 4.996038 8.641301 40 1 0 1.523819 5.978376 7.122350 41 1 0 1.941673 8.667014 2.382445 42 1 0 0.429520 10.866085 -0.966826 43 1 0 -1.578603 11.530535 0.409409 44 1 0 -0.925081 11.078358 4.848170 45 1 0 -0.231518 10.097042 6.146917 46 1 0 -0.492789 6.496334 3.606094 47 1 0 -2.265729 6.517586 3.620231 48 1 0 -1.382938 7.433517 2.392731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928367 0.000000 3 F 8.713108 5.416661 0.000000 4 O 4.656245 4.234623 4.797924 0.000000 5 N 5.499137 3.860388 5.602107 2.846636 0.000000 6 N 5.991928 5.165615 6.203589 3.088279 1.352631 7 N 7.684240 5.308088 5.654285 4.495389 2.188745 8 N 2.551466 5.248601 7.421370 2.772189 4.371216 9 N 9.341455 12.656875 13.181673 9.013207 10.125678 10 C 7.270556 5.826583 6.183196 4.063999 2.084211 11 C 6.648796 4.001196 5.252673 3.809114 1.343251 12 C 4.133167 2.988118 5.828735 2.422167 1.449899 13 C 4.051782 2.869786 4.882129 1.407963 2.499885 14 C 2.845820 3.004079 5.873150 2.440558 3.850713 15 C 3.687850 3.817425 5.589579 2.962858 5.058491 16 C 1.735061 4.225206 7.166047 2.944060 4.281197 17 C 1.718156 6.339487 9.534686 4.997885 5.967731 18 C 2.539851 6.341799 8.796338 4.094387 5.358810 19 C 8.186444 11.548326 12.286345 7.986613 9.137218 20 C 3.984606 7.621460 9.501683 4.768369 6.052664 21 C 4.699195 8.699973 10.853576 6.087070 7.042130 22 C 6.071844 9.921355 11.654264 6.970989 7.940043 23 C 6.757482 10.189054 11.240861 6.771384 7.974087 24 C 6.291695 9.291861 9.942915 5.617690 7.115976 25 C 4.977516 7.978642 9.001771 4.484006 6.104897 26 C 5.277037 2.369660 3.621160 2.360132 3.013041 27 C 6.427988 3.618083 2.346183 2.653142 3.662173 28 C 7.590007 4.069804 1.346860 4.035789 4.671741 29 C 7.837383 3.613619 2.350705 4.947483 5.138301 30 C 6.928112 2.343518 3.606326 4.796695 4.695596 31 C 5.616130 1.356605 4.060236 3.683241 3.667140 32 H 8.057902 6.901231 6.829666 4.788562 3.126297 33 H 6.829158 3.398711 5.056222 4.299996 2.132753 34 H 4.128907 4.773749 5.743314 0.977441 3.236109 35 H 2.844947 2.290709 6.219279 3.356323 4.119270 36 H 2.453443 7.253068 10.613191 6.061518 6.899530 37 H 4.423012 8.706353 11.376976 6.588947 7.300450 38 H 6.768028 10.778178 12.700816 7.991383 8.787974 39 H 7.115236 9.733964 9.786177 5.801859 7.435609 40 H 4.920013 7.368335 7.995597 3.635786 5.608714 41 H 6.569127 4.507302 2.583734 2.260040 3.788361 42 H 8.868411 4.502465 2.591920 5.990466 6.105450 43 H 7.365904 2.554691 4.506462 5.763404 5.419237 44 H 4.198513 2.285637 6.148352 3.360549 2.075013 45 H 3.558076 3.818226 6.768931 2.723054 2.043695 46 H 4.184444 4.655191 5.465433 2.628255 5.184803 47 H 3.417686 4.401455 6.563251 3.943246 5.962282 48 H 4.583431 3.486136 4.874580 3.367253 5.264874 6 7 8 9 10 6 N 0.000000 7 N 2.256934 0.000000 8 N 4.439693 6.425607 0.000000 9 N 9.131143 11.215483 7.627489 0.000000 10 C 1.317435 1.358582 5.731299 9.898242 0.000000 11 C 2.200787 1.319899 5.660004 11.294614 2.087664 12 C 2.439343 3.604246 3.360787 10.007011 3.476975 13 C 3.303865 4.414770 2.969335 10.001019 4.295596 14 C 4.616652 5.898838 2.478744 10.047445 5.732857 15 C 5.746722 6.933621 3.190501 10.389739 6.787500 16 C 4.731108 6.443834 1.300601 8.884884 5.999620 17 C 6.081442 8.083688 2.302989 7.749151 7.394534 18 C 5.266125 7.385051 1.381943 6.856560 6.568628 19 C 8.209985 10.353124 6.487852 1.157564 9.063332 20 C 5.633950 7.867662 2.467831 5.383014 6.853996 21 C 6.543541 8.790215 3.729803 4.826339 7.719813 22 C 7.253157 9.499218 4.874793 3.505992 8.321075 23 C 7.162301 9.370974 5.086521 2.591280 8.136725 24 C 6.339697 8.509304 4.255035 3.504039 7.316470 25 C 5.521875 7.718017 2.877036 4.825578 6.633303 26 C 4.027260 4.369402 4.430575 11.342253 4.657563 27 C 4.406971 4.485818 5.193166 11.526528 4.789037 28 C 5.486033 5.056875 6.539597 12.843430 5.631711 29 C 6.170561 5.504796 7.210582 13.923120 6.296812 30 C 5.906283 5.406105 6.686841 13.780745 6.196935 31 C 4.900910 4.856219 5.360446 12.554807 5.424638 32 H 2.098073 2.150968 6.352959 9.598253 1.081065 33 H 3.229480 2.146309 6.154792 12.241951 3.146674 34 H 3.247747 5.027337 1.928743 8.156587 4.384172 35 H 5.092869 6.133181 3.315428 10.934478 6.148227 36 H 6.960062 8.983635 3.345481 7.701444 8.258789 37 H 6.922139 9.121112 4.065793 5.630446 8.123230 38 H 8.084335 10.309768 5.830626 3.489785 9.120557 39 H 6.588210 8.646782 4.895122 3.486404 7.443724 40 H 5.110456 7.203064 2.534054 5.637899 6.199230 41 H 4.209641 4.564299 4.944772 10.732682 4.604649 42 H 7.115960 6.228340 8.283580 14.926980 7.119871 43 H 6.696230 6.069383 7.442717 14.684995 6.958949 44 H 3.264699 3.960642 4.068705 10.930724 4.122397 45 H 2.522970 4.184041 2.748933 9.174177 3.749094 46 H 5.647716 6.965173 3.018827 9.677807 6.672428 47 H 6.644515 7.922083 3.485608 10.572896 7.747200 48 H 6.093154 6.945549 4.195850 11.354734 6.992653 11 12 13 14 15 11 C 0.000000 12 C 2.527275 0.000000 13 C 3.385671 1.552127 0.000000 14 C 4.797400 2.545586 1.563815 0.000000 15 C 5.892894 3.920030 2.563376 1.535169 0.000000 16 C 5.464570 2.979837 2.529090 1.507373 2.482733 17 C 7.254374 4.820717 4.832262 3.916875 4.661776 18 C 6.689589 4.393671 4.280058 3.674482 4.356358 19 C 10.344673 8.939227 8.924922 8.922396 9.292912 20 C 7.389384 5.360715 5.289464 4.939656 5.499324 21 C 8.372519 6.397108 6.528134 6.144909 6.783081 22 C 9.240457 7.468131 7.591640 7.342621 7.903309 23 C 9.231686 7.651297 7.623303 7.541323 7.956867 24 C 8.350439 6.812029 6.598041 6.603729 6.903173 25 C 7.385831 5.622631 5.347184 5.244084 5.591082 26 C 3.304503 2.515150 1.525317 2.538335 2.999016 27 C 3.731819 3.586436 2.536309 3.619148 3.658352 28 C 4.387442 4.720276 3.805916 4.762851 4.649317 29 C 4.684660 5.075473 4.348505 5.120560 5.094174 30 C 4.345735 4.382761 3.844407 4.421737 4.641013 31 C 3.656906 3.099630 2.557319 3.127791 3.622092 32 H 3.131381 4.463544 5.221203 6.636731 7.638331 33 H 1.080265 2.861881 3.591000 4.872856 5.915597 34 H 4.391290 2.663047 1.930576 2.484156 3.081691 35 H 4.911541 2.739077 2.164117 1.091478 2.152307 36 H 8.181992 5.784282 5.892535 4.952403 5.656410 37 H 8.621472 6.554292 6.818488 6.306615 7.051597 38 H 10.076108 8.327748 8.551256 8.270845 8.878745 39 H 8.592976 7.265036 6.938237 7.080380 7.248693 40 H 6.839588 5.138778 4.634377 4.624164 4.823907 41 H 4.032343 3.836250 2.733975 3.860936 3.807500 42 H 5.514614 6.122316 5.431349 6.170518 6.057143 43 H 4.985147 5.057681 4.690058 5.095131 5.354806 44 H 2.726602 1.089511 2.186020 2.815154 4.226920 45 H 3.299845 1.088984 2.176771 2.738596 4.184749 46 H 6.075439 4.226129 2.787305 2.169980 1.091301 47 H 6.844013 4.711502 3.512506 2.170758 1.091760 48 H 5.876550 4.244185 2.833663 2.176207 1.091240 16 17 18 19 20 16 C 0.000000 17 C 2.431816 0.000000 18 C 2.228673 1.363486 0.000000 19 C 7.737211 6.604505 5.699008 0.000000 20 C 3.598635 2.532943 1.473626 4.225453 0.000000 21 C 4.717671 3.027087 2.501008 3.716052 1.399335 22 C 5.973236 4.402070 3.771798 2.451641 2.419098 23 C 6.320007 5.195636 4.265295 1.433719 2.791734 24 C 5.543054 4.933517 3.763527 2.451684 2.419293 25 C 4.161774 3.753707 2.487466 3.716655 1.398617 26 C 3.871986 6.259502 5.767099 10.294652 6.773462 27 C 4.877975 7.247535 6.568127 10.543375 7.387220 28 C 6.127924 8.534264 7.916741 11.880410 8.764791 29 C 6.578792 8.993320 8.559866 12.920953 9.557298 30 C 5.874411 8.223747 7.967939 12.728272 9.098650 31 C 4.535801 6.866820 6.616357 11.482040 7.768798 32 H 6.785254 7.997388 7.083019 8.858285 7.157466 33 H 5.742143 7.662335 7.233933 11.261692 8.083804 34 H 2.446897 4.202865 3.187649 7.102152 3.792566 35 H 2.118911 4.264424 4.329960 9.795922 5.701432 36 H 3.489882 1.079329 2.205034 6.595851 2.932391 37 H 4.820379 2.742562 2.724212 4.581060 2.158664 38 H 6.858589 5.065787 4.643946 2.673364 3.401397 39 H 6.185055 5.870337 4.632092 2.673566 3.401759 40 H 3.786015 4.022156 2.687531 4.589294 2.148519 41 H 4.899172 7.150014 6.297940 9.792404 6.932008 42 H 7.641986 10.058278 9.635572 13.940392 10.627637 43 H 6.516399 8.780468 8.664301 13.614555 9.869213 44 H 3.389852 5.169467 5.010190 9.846821 6.118263 45 H 2.572754 3.970720 3.548926 8.092714 4.474626 46 H 2.771020 4.789355 4.206298 8.618086 5.116378 47 H 2.685923 4.458280 4.397659 9.466068 5.599408 48 H 3.437727 5.695542 5.412186 10.273602 6.547007 21 22 23 24 25 21 C 0.000000 22 C 1.383584 0.000000 23 C 2.405572 1.398420 0.000000 24 C 2.785163 2.422899 1.397598 0.000000 25 C 2.410800 2.784972 2.405476 1.384436 0.000000 26 C 8.038834 9.078154 9.032206 7.931187 6.724277 27 C 8.713609 9.622053 9.378301 8.163142 7.079223 28 C 10.093531 11.003698 10.738236 9.502636 8.441460 29 C 10.847384 11.855898 11.716968 10.537768 9.396883 30 C 10.321476 11.427923 11.450779 10.367247 9.139785 31 C 8.966870 10.095597 10.177237 9.144650 7.886953 32 H 7.933993 8.366815 8.075952 7.308266 6.817622 33 H 9.092215 10.046201 10.097540 9.201503 8.155901 34 H 5.119579 6.008919 5.848131 4.732265 3.545290 35 H 6.793985 8.062774 8.391992 7.543060 6.171044 36 H 2.929090 4.245971 5.259370 5.270860 4.274688 37 H 1.083782 2.131575 3.383254 3.868747 3.397602 38 H 2.144587 1.083600 2.155779 3.404559 3.868551 39 H 3.868906 3.404741 2.155003 1.083749 2.145757 40 H 3.391495 3.867735 3.387710 2.140190 1.082786 41 H 8.278526 9.073374 8.697741 7.428577 6.444641 42 H 11.924503 12.922601 12.755752 11.556304 10.436564 43 H 11.043900 12.202032 12.308750 11.272625 10.013180 44 H 7.073824 8.223225 8.529848 7.760527 6.534034 45 H 5.409688 6.498936 6.786787 6.071288 4.891712 46 H 6.467596 7.460555 7.344800 6.194866 4.961602 47 H 6.790264 7.952735 8.113893 7.156655 5.840965 48 H 7.844929 8.952957 8.959412 7.855592 6.570714 26 27 28 29 30 26 C 0.000000 27 C 1.392681 0.000000 28 C 2.402483 1.383509 0.000000 29 C 2.823278 2.427213 1.382964 0.000000 30 C 2.441962 2.784275 2.377234 1.388962 0.000000 31 C 1.392682 2.374595 2.713412 2.389494 1.382304 32 H 5.627416 5.621306 6.437654 7.192205 7.197774 33 H 3.152026 3.674594 4.076088 4.063184 3.585990 34 H 3.200133 3.616149 4.998535 5.880274 5.636451 35 H 2.763689 4.035923 4.988722 5.048664 4.099550 36 H 7.314399 8.323436 9.604665 10.033554 9.220258 37 H 8.339018 9.153824 10.518959 11.158662 10.508805 38 H 10.053643 10.643729 12.026902 12.848451 12.373509 39 H 8.154466 8.202754 9.490475 10.618474 10.589125 40 H 5.910174 6.147504 7.488362 8.494705 8.330904 41 H 2.146233 1.081299 2.143402 3.399966 3.865435 42 H 3.906169 3.401748 2.144416 1.083139 2.162834 43 H 3.407511 3.866957 3.375157 2.163085 1.083280 44 H 2.740613 3.991315 4.922701 4.975545 4.037477 45 H 3.460344 4.490150 5.708646 6.128020 5.420442 46 H 3.323318 3.647582 4.727871 5.438122 5.225671 47 H 4.007838 4.719205 5.630026 5.958046 5.410793 48 H 2.671582 3.188025 3.922865 4.238272 3.857772 31 32 33 34 35 31 C 0.000000 32 H 6.462698 0.000000 33 H 3.091919 4.161325 0.000000 34 H 4.435040 5.014999 4.970129 0.000000 35 H 2.833749 7.126619 4.782436 3.485404 0.000000 36 H 7.866258 8.813460 8.594168 5.244184 5.208589 37 H 9.132883 8.405569 9.273489 5.649633 6.802466 38 H 11.025938 9.125018 10.884152 7.032234 8.927859 39 H 9.441788 7.343837 9.471395 5.014251 8.082618 40 H 7.136356 6.449253 7.572982 2.757474 5.635204 41 H 3.363564 5.293831 4.242354 3.181319 4.517929 42 H 3.383795 7.970883 4.827558 6.933111 6.054919 43 H 2.132783 7.980113 4.083499 6.554912 4.570280 44 H 2.796579 5.159359 2.686500 3.644456 2.563607 45 H 4.095673 4.599242 3.787529 2.558356 3.029342 46 H 4.250644 7.416268 6.252132 2.660705 3.059817 47 H 4.434783 8.595375 6.834345 3.888422 2.511328 48 H 3.076992 7.886724 5.739978 3.757323 2.473405 36 37 38 39 40 36 H 0.000000 37 H 2.317786 0.000000 38 H 4.708115 2.455318 0.000000 39 H 6.281973 4.952466 4.299525 0.000000 40 H 4.743889 4.293062 4.951323 2.469513 0.000000 41 H 8.226389 8.830164 10.117984 7.365140 5.465353 42 H 11.094348 12.240975 13.920248 11.596410 9.514303 43 H 9.728051 11.147179 13.115263 11.547569 9.247436 44 H 6.067527 7.088570 9.027987 8.272838 6.097444 45 H 4.882210 5.519767 7.317071 6.637145 4.582149 46 H 5.794835 6.893739 8.483000 6.424770 4.086446 47 H 5.342374 6.965088 8.878384 7.579900 5.188088 48 H 6.686714 8.114564 9.938513 8.126186 5.738987 41 42 43 44 45 41 H 0.000000 42 H 4.282538 0.000000 43 H 4.948229 2.523505 0.000000 44 H 4.484714 5.974461 4.509341 0.000000 45 H 4.575914 7.185662 6.065356 1.769394 0.000000 46 H 3.483644 6.391947 6.061434 4.767031 4.414652 47 H 4.884095 6.871310 5.992594 4.909767 4.830597 48 H 3.546076 5.133629 4.556030 4.418561 4.744898 46 47 48 46 H 0.000000 47 H 1.773123 0.000000 48 H 1.772831 1.767769 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302155 0.0724529 0.0653762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.9329960690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.008788 0.001204 0.003141 Rot= 1.000000 0.000145 -0.000193 0.000027 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1354 734. 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 2103 283. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77815751 A.U. after 10 cycles NFock= 10 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 -0.000013322 0.000005104 -0.000122130 2 9 -0.000333814 -0.000154300 0.000086563 3 9 -0.000371368 0.000133524 0.000189077 4 8 -0.000689087 -0.000144662 0.000523898 5 7 -0.000400282 -0.000740657 0.000116208 6 7 -0.000006678 0.000133335 -0.000222025 7 7 -0.000363607 -0.000346559 0.000126527 8 7 0.000103091 0.000037848 -0.000284056 9 7 -0.000357382 0.000113503 -0.000150204 10 6 0.000258805 0.000195210 -0.000010579 11 6 0.000187274 0.000397077 0.000154357 12 6 0.000340357 0.000116455 0.000055706 13 6 0.000110037 0.000021746 0.000202963 14 6 0.000443942 0.000136649 0.000057648 15 6 -0.000002966 0.000001193 0.000060498 16 6 -0.000061946 -0.000032870 0.000062881 17 6 -0.000024137 0.000121684 0.000109780 18 6 0.000157130 -0.000092734 -0.000191464 19 6 0.000592079 -0.000180907 0.000197838 20 6 0.000105336 -0.000027308 0.000021523 21 6 0.000137574 -0.000077721 -0.000199049 22 6 0.000058005 0.000005021 -0.000322908 23 6 -0.000095525 -0.000020456 0.000126937 24 6 -0.000290965 0.000091219 0.000160932 25 6 -0.000171709 0.000052183 0.000066429 26 6 0.000036624 -0.000074767 -0.000173867 27 6 -0.000057535 -0.000130418 -0.000013939 28 6 0.000311961 -0.000083284 -0.000265518 29 6 0.000086990 -0.000026807 -0.000045185 30 6 0.000007203 -0.000051453 0.000076930 31 6 0.000154778 0.000091381 -0.000113270 32 1 0.000011041 0.000003971 -0.000002037 33 1 0.000051486 -0.000011869 -0.000136966 34 1 0.000088512 0.000184135 -0.000182114 35 1 -0.000111362 0.000299255 -0.000178671 36 1 0.000023241 0.000004493 -0.000013057 37 1 -0.000055192 0.000068001 -0.000023216 38 1 0.000091973 -0.000042255 0.000030485 39 1 0.000022558 -0.000009611 0.000079228 40 1 -0.000046865 0.000057631 -0.000032504 41 1 -0.000018227 0.000085896 0.000053419 42 1 0.000034926 -0.000023171 0.000023539 43 1 -0.000046506 0.000007028 0.000028770 44 1 0.000035659 0.000013312 -0.000120449 45 1 0.000015435 -0.000076513 0.000158565 46 1 0.000025135 0.000043667 -0.000004664 47 1 -0.000032669 -0.000068354 0.000022205 48 1 0.000059993 -0.000003846 0.000014964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000740657 RMS 0.000180561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000794203 RMS 0.000149391 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.66D-04 DEPred=-1.69D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 4.2426D-01 4.0392D-01 Trust test= 9.87D-01 RLast= 1.35D-01 DXMaxT set to 4.04D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00241 0.00303 0.00616 0.00725 0.00854 Eigenvalues --- 0.01082 0.01115 0.01273 0.01500 0.01615 Eigenvalues --- 0.01659 0.01687 0.01811 0.01826 0.01992 Eigenvalues --- 0.02101 0.02126 0.02159 0.02177 0.02183 Eigenvalues --- 0.02211 0.02213 0.02221 0.02228 0.02239 Eigenvalues --- 0.02243 0.02247 0.02260 0.02264 0.02274 Eigenvalues --- 0.02283 0.02297 0.02302 0.02386 0.02485 Eigenvalues --- 0.02538 0.02574 0.02835 0.04183 0.04485 Eigenvalues --- 0.04991 0.05359 0.05400 0.05541 0.05611 Eigenvalues --- 0.05869 0.06749 0.07404 0.09583 0.12704 Eigenvalues --- 0.15652 0.15792 0.15998 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16124 0.16626 Eigenvalues --- 0.17447 0.18881 0.20936 0.21955 0.22004 Eigenvalues --- 0.22356 0.22824 0.23207 0.23514 0.23687 Eigenvalues --- 0.23776 0.24025 0.24579 0.24813 0.24978 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25191 Eigenvalues --- 0.26159 0.26857 0.27625 0.28983 0.29548 Eigenvalues --- 0.30695 0.31242 0.32809 0.34445 0.34567 Eigenvalues --- 0.34667 0.34711 0.34875 0.34978 0.35265 Eigenvalues --- 0.35465 0.35524 0.35533 0.35576 0.35616 Eigenvalues --- 0.35648 0.35775 0.35875 0.35915 0.36099 Eigenvalues --- 0.37638 0.38194 0.40292 0.42158 0.42797 Eigenvalues --- 0.43326 0.43450 0.44163 0.46058 0.46093 Eigenvalues --- 0.46929 0.47084 0.47191 0.47232 0.47428 Eigenvalues --- 0.48227 0.48409 0.48585 0.50129 0.51781 Eigenvalues --- 0.52212 0.53233 0.54080 0.56015 0.59880 Eigenvalues --- 0.63268 0.65019 1.29800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-6.05375593D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.48685 0.33679 0.05599 -0.10332 0.22368 Iteration 1 RMS(Cart)= 0.01917894 RMS(Int)= 0.00006682 Iteration 2 RMS(Cart)= 0.00012214 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27879 -0.00012 0.00049 -0.00102 -0.00053 3.27826 R2 3.24685 0.00011 0.00017 0.00033 0.00050 3.24734 R3 2.56361 0.00027 0.00025 0.00029 0.00054 2.56415 R4 2.54520 -0.00043 -0.00065 -0.00017 -0.00082 2.54438 R5 2.66066 -0.00044 -0.00069 -0.00010 -0.00079 2.65987 R6 1.84710 -0.00026 -0.00039 0.00013 -0.00026 1.84684 R7 2.55610 0.00001 -0.00005 -0.00038 -0.00043 2.55567 R8 2.53838 0.00018 0.00045 0.00022 0.00067 2.53905 R9 2.73991 -0.00042 -0.00047 -0.00077 -0.00124 2.73867 R10 2.48959 0.00006 -0.00007 0.00014 0.00006 2.48966 R11 2.56735 -0.00019 0.00003 -0.00041 -0.00039 2.56696 R12 2.49425 -0.00027 -0.00050 -0.00055 -0.00106 2.49319 R13 2.45778 -0.00020 -0.00012 -0.00015 -0.00028 2.45750 R14 2.61149 -0.00022 0.00009 -0.00066 -0.00057 2.61092 R15 2.18748 -0.00038 -0.00006 -0.00029 -0.00034 2.18714 R16 2.04292 0.00001 -0.00005 -0.00011 -0.00015 2.04277 R17 2.04141 0.00006 0.00000 0.00016 0.00016 2.04157 R18 2.93309 -0.00018 0.00051 -0.00136 -0.00085 2.93224 R19 2.05888 0.00001 -0.00004 0.00041 0.00037 2.05925 R20 2.05788 0.00017 -0.00013 0.00073 0.00060 2.05848 R21 2.95518 -0.00079 0.00093 -0.00314 -0.00221 2.95297 R22 2.88243 0.00006 -0.00014 -0.00003 -0.00017 2.88226 R23 2.90105 -0.00003 -0.00010 0.00014 0.00004 2.90109 R24 2.84852 -0.00049 0.00064 -0.00211 -0.00147 2.84705 R25 2.06259 0.00030 0.00014 0.00053 0.00067 2.06326 R26 2.06226 -0.00000 -0.00010 0.00009 -0.00001 2.06225 R27 2.06313 0.00007 0.00001 0.00028 0.00030 2.06343 R28 2.06214 -0.00002 0.00009 -0.00024 -0.00015 2.06199 R29 2.57662 0.00014 -0.00013 0.00040 0.00027 2.57688 R30 2.03964 -0.00002 -0.00002 -0.00011 -0.00013 2.03951 R31 2.78475 -0.00005 0.00007 -0.00015 -0.00008 2.78467 R32 2.70934 0.00022 0.00003 0.00067 0.00070 2.71004 R33 2.64436 -0.00023 -0.00004 -0.00062 -0.00066 2.64370 R34 2.64300 -0.00029 0.00002 -0.00091 -0.00089 2.64212 R35 2.61460 0.00004 -0.00007 0.00028 0.00021 2.61480 R36 2.04805 0.00006 0.00004 0.00015 0.00019 2.04825 R37 2.64263 -0.00021 0.00001 -0.00071 -0.00070 2.64193 R38 2.04771 0.00002 0.00003 -0.00002 0.00002 2.04772 R39 2.64108 -0.00016 -0.00005 -0.00043 -0.00048 2.64060 R40 2.61621 0.00007 -0.00006 0.00035 0.00029 2.61650 R41 2.04799 -0.00001 0.00004 -0.00011 -0.00008 2.04791 R42 2.04617 0.00003 -0.00002 0.00011 0.00009 2.04626 R43 2.63179 -0.00005 -0.00004 -0.00022 -0.00027 2.63152 R44 2.63179 0.00001 -0.00007 0.00013 0.00006 2.63185 R45 2.61445 0.00005 0.00010 -0.00006 0.00004 2.61449 R46 2.04336 -0.00004 0.00003 -0.00007 -0.00003 2.04332 R47 2.61342 -0.00006 0.00015 -0.00032 -0.00017 2.61325 R48 2.62476 0.00009 -0.00005 0.00032 0.00028 2.62503 R49 2.04684 -0.00003 0.00002 -0.00012 -0.00010 2.04674 R50 2.61218 -0.00007 -0.00003 -0.00012 -0.00015 2.61203 R51 2.04710 0.00003 0.00001 0.00007 0.00008 2.04719 A1 1.56262 -0.00020 0.00023 -0.00105 -0.00082 1.56180 A2 1.86168 0.00002 -0.00023 0.00243 0.00220 1.86388 A3 1.91012 -0.00017 -0.00018 0.00052 0.00034 1.91046 A4 2.11138 0.00022 -0.00078 0.00093 0.00015 2.11152 A5 2.26119 -0.00004 0.00093 -0.00134 -0.00041 2.26078 A6 1.79106 0.00014 0.00002 -0.00111 -0.00109 1.78997 A7 1.78731 0.00023 0.00005 -0.00061 -0.00056 1.78675 A8 1.96049 -0.00009 0.00047 -0.00065 -0.00018 1.96031 A9 2.00698 -0.00019 0.00004 0.00113 0.00117 2.00815 A10 2.12439 0.00010 0.00003 -0.00061 -0.00058 2.12380 A11 2.15179 0.00009 -0.00007 -0.00051 -0.00058 2.15121 A12 1.92929 -0.00002 0.00007 0.00007 0.00014 1.92943 A13 2.14541 0.00007 -0.00012 0.00086 0.00074 2.14615 A14 2.20840 -0.00006 0.00004 -0.00090 -0.00086 2.20755 A15 1.96728 0.00003 -0.00013 0.00104 0.00091 1.96819 A16 1.89834 -0.00001 0.00074 -0.00095 -0.00022 1.89812 A17 1.85604 -0.00002 -0.00067 -0.00005 -0.00072 1.85532 A18 1.92799 -0.00003 -0.00008 -0.00023 -0.00031 1.92768 A19 1.91582 -0.00004 0.00010 -0.00077 -0.00067 1.91515 A20 1.89586 0.00006 0.00004 0.00099 0.00103 1.89689 A21 1.91514 -0.00022 0.00047 -0.00134 -0.00087 1.91426 A22 1.92526 -0.00007 0.00136 -0.00239 -0.00102 1.92424 A23 1.86884 0.00025 -0.00104 0.00228 0.00124 1.87008 A24 1.91221 0.00008 0.00103 -0.00174 -0.00071 1.91150 A25 1.91332 0.00026 -0.00019 0.00223 0.00204 1.91535 A26 1.92866 -0.00030 -0.00168 0.00106 -0.00062 1.92804 A27 1.94804 0.00024 -0.00062 0.00096 0.00033 1.94837 A28 1.93483 -0.00046 0.00275 -0.00620 -0.00345 1.93138 A29 1.88239 -0.00001 -0.00104 0.00131 0.00028 1.88266 A30 1.90888 -0.00000 0.00028 -0.00159 -0.00131 1.90757 A31 1.90030 -0.00005 -0.00078 0.00257 0.00179 1.90209 A32 1.88798 0.00029 -0.00068 0.00324 0.00256 1.89054 A33 1.92467 -0.00007 -0.00033 -0.00030 -0.00063 1.92405 A34 1.92527 0.00005 0.00030 0.00036 0.00066 1.92594 A35 1.93336 0.00000 -0.00023 0.00029 0.00007 1.93343 A36 1.89589 0.00001 0.00027 -0.00028 -0.00002 1.89587 A37 1.89609 -0.00001 -0.00012 -0.00040 -0.00052 1.89557 A38 1.88758 0.00001 0.00011 0.00032 0.00043 1.88801 A39 1.98296 0.00028 -0.00054 0.00146 0.00092 1.98388 A40 2.13930 0.00051 -0.00101 0.00259 0.00158 2.14088 A41 2.16048 -0.00079 0.00142 -0.00383 -0.00241 2.15807 A42 1.92832 0.00002 -0.00013 0.00061 0.00048 1.92881 A43 2.10938 0.00000 0.00035 -0.00050 -0.00015 2.10923 A44 2.24530 -0.00002 -0.00026 -0.00008 -0.00034 2.24497 A45 1.99029 -0.00001 -0.00003 -0.00037 -0.00040 1.98989 A46 2.08658 -0.00003 0.00009 -0.00010 -0.00001 2.08657 A47 2.20624 0.00004 -0.00006 0.00048 0.00042 2.20666 A48 2.11219 0.00004 0.00004 0.00029 0.00033 2.11253 A49 2.09405 0.00002 0.00003 0.00012 0.00015 2.09419 A50 2.07695 -0.00007 -0.00007 -0.00041 -0.00048 2.07646 A51 2.10741 0.00005 0.00002 0.00028 0.00031 2.10772 A52 2.09841 -0.00008 -0.00007 -0.00055 -0.00062 2.09779 A53 2.07724 0.00003 0.00005 0.00026 0.00031 2.07754 A54 2.08905 0.00011 0.00010 0.00048 0.00058 2.08963 A55 2.09883 0.00005 0.00013 0.00045 0.00058 2.09941 A56 2.09527 -0.00016 -0.00023 -0.00093 -0.00116 2.09411 A57 2.09281 0.00014 0.00007 0.00053 0.00060 2.09340 A58 2.09387 0.00009 0.00011 0.00055 0.00066 2.09453 A59 2.09651 -0.00023 -0.00018 -0.00108 -0.00126 2.09525 A60 2.08888 0.00016 0.00014 0.00081 0.00095 2.08983 A61 2.09500 -0.00017 -0.00021 -0.00095 -0.00116 2.09384 A62 2.09930 0.00000 0.00007 0.00014 0.00021 2.09951 A63 2.10753 -0.00002 -0.00002 -0.00008 -0.00010 2.10743 A64 2.08420 -0.00006 -0.00010 -0.00047 -0.00058 2.08362 A65 2.09142 0.00008 0.00012 0.00056 0.00068 2.09210 A66 2.10597 0.00012 -0.00009 -0.00015 -0.00023 2.10573 A67 2.13551 -0.00018 -0.00002 -0.00017 -0.00019 2.13532 A68 2.04160 0.00006 0.00013 0.00030 0.00043 2.04203 A69 2.09184 -0.00003 0.00004 -0.00024 -0.00020 2.09165 A70 2.09119 -0.00004 -0.00026 -0.00000 -0.00026 2.09093 A71 2.10015 0.00007 0.00021 0.00024 0.00046 2.10060 A72 2.06766 0.00007 0.00027 -0.00002 0.00025 2.06791 A73 2.07483 -0.00006 0.00001 -0.00028 -0.00027 2.07456 A74 2.14070 -0.00000 -0.00029 0.00030 0.00002 2.14071 A75 2.06121 0.00000 0.00025 -0.00022 0.00003 2.06124 A76 2.10011 -0.00004 -0.00040 0.00010 -0.00030 2.09980 A77 2.12187 0.00004 0.00016 0.00012 0.00028 2.12215 A78 2.07935 0.00001 -0.00009 0.00016 0.00007 2.07941 A79 2.12209 0.00005 0.00019 0.00011 0.00031 2.12240 A80 2.08175 -0.00005 -0.00010 -0.00027 -0.00038 2.08137 A81 2.07798 -0.00002 0.00007 0.00011 0.00018 2.07816 A82 2.05352 0.00006 -0.00002 0.00020 0.00018 2.05369 A83 2.15168 -0.00004 -0.00004 -0.00030 -0.00035 2.15133 A84 3.14443 -0.00026 -0.00340 -0.00462 -0.00803 3.13640 A85 3.14017 0.00011 0.00386 -0.00191 0.00195 3.14212 D1 -0.00037 0.00005 0.00326 -0.00458 -0.00132 -0.00169 D2 3.10994 0.00006 -0.00094 0.00297 0.00204 3.11198 D3 0.00800 -0.00006 -0.00270 0.00321 0.00051 0.00851 D4 -3.11490 -0.00001 -0.00086 0.00157 0.00070 -3.11420 D5 1.26888 -0.00020 -0.00913 0.00640 -0.00273 1.26614 D6 -0.83945 -0.00011 -0.01159 0.01095 -0.00063 -0.84008 D7 -2.93894 0.00015 -0.00971 0.00965 -0.00006 -2.93900 D8 0.00185 0.00000 -0.00031 0.00052 0.00021 0.00207 D9 3.11260 0.00004 -0.00118 0.00387 0.00268 3.11528 D10 -0.00273 0.00001 -0.00018 0.00040 0.00022 -0.00251 D11 -3.13164 -0.00005 -0.00018 -0.00159 -0.00177 -3.13341 D12 -3.11002 -0.00003 0.00086 -0.00339 -0.00254 -3.11255 D13 0.04425 -0.00010 0.00086 -0.00538 -0.00452 0.03973 D14 -1.56580 0.00002 -0.00225 0.00446 0.00222 -1.56359 D15 2.57307 0.00004 -0.00259 0.00474 0.00216 2.57522 D16 0.53422 -0.00002 -0.00264 0.00409 0.00145 0.53567 D17 1.53806 0.00006 -0.00336 0.00861 0.00525 1.54331 D18 -0.60625 0.00008 -0.00370 0.00888 0.00519 -0.60106 D19 -2.64509 0.00003 -0.00375 0.00823 0.00448 -2.64061 D20 -0.00045 -0.00001 0.00071 -0.00130 -0.00059 -0.00103 D21 3.13386 0.00000 -0.00013 0.00048 0.00036 3.13421 D22 -0.00112 0.00002 -0.00082 0.00153 0.00072 -0.00040 D23 -3.13529 0.00000 0.00004 -0.00028 -0.00024 -3.13554 D24 0.00226 -0.00002 0.00056 -0.00110 -0.00054 0.00173 D25 3.13061 0.00005 0.00056 0.00100 0.00155 3.13217 D26 -0.00736 -0.00003 -0.00287 0.00462 0.00174 -0.00562 D27 -3.11723 -0.00006 0.00143 -0.00317 -0.00174 -3.11897 D28 0.01390 -0.00003 0.00074 -0.00210 -0.00136 0.01254 D29 -3.14031 0.00000 0.00080 -0.00164 -0.00084 -3.14115 D30 0.92407 0.00015 -0.00637 -0.00163 -0.00800 0.91607 D31 3.04026 -0.00002 -0.00372 -0.00654 -0.01027 3.03000 D32 -1.12368 -0.00018 -0.00527 -0.00492 -0.01019 -1.13388 D33 3.05172 0.00014 -0.00558 -0.00230 -0.00787 3.04385 D34 -1.11527 -0.00003 -0.00293 -0.00721 -0.01014 -1.12541 D35 1.00397 -0.00019 -0.00448 -0.00559 -0.01007 0.99390 D36 -1.14127 0.00018 -0.00551 -0.00171 -0.00722 -1.14849 D37 0.97493 -0.00000 -0.00286 -0.00662 -0.00949 0.96544 D38 3.09417 -0.00016 -0.00441 -0.00501 -0.00941 3.08475 D39 -1.05596 -0.00010 -0.00482 0.00014 -0.00468 -1.06064 D40 1.07668 -0.00026 -0.00295 -0.00562 -0.00856 1.06812 D41 3.14059 -0.00018 -0.00283 -0.00443 -0.00726 3.13333 D42 3.11716 0.00016 -0.00693 0.00444 -0.00249 3.11467 D43 -1.03339 0.00000 -0.00506 -0.00132 -0.00637 -1.03976 D44 1.03052 0.00008 -0.00494 -0.00012 -0.00507 1.02545 D45 1.00719 -0.00003 -0.00629 0.00212 -0.00417 1.00302 D46 3.13983 -0.00018 -0.00442 -0.00363 -0.00805 3.13178 D47 -1.07945 -0.00010 -0.00430 -0.00244 -0.00674 -1.08619 D48 -0.00234 -0.00017 -0.01100 -0.00385 -0.01486 -0.01720 D49 -3.12753 -0.00024 -0.01299 -0.00271 -0.01570 3.13996 D50 2.07420 -0.00014 -0.01115 -0.00292 -0.01406 2.06014 D51 -1.05099 -0.00021 -0.01314 -0.00177 -0.01490 -1.06589 D52 -2.09967 -0.00006 -0.01107 -0.00296 -0.01403 -2.11370 D53 1.05832 -0.00013 -0.01306 -0.00181 -0.01486 1.04346 D54 1.00743 -0.00020 0.00169 -0.00648 -0.00479 1.00264 D55 3.10160 -0.00020 0.00200 -0.00680 -0.00479 3.09680 D56 -1.09220 -0.00014 0.00220 -0.00598 -0.00378 -1.09598 D57 -1.14007 0.00023 -0.00158 0.00186 0.00028 -1.13978 D58 0.95410 0.00023 -0.00127 0.00155 0.00028 0.95438 D59 3.04349 0.00028 -0.00107 0.00237 0.00130 3.04478 D60 3.08345 -0.00009 -0.00047 -0.00263 -0.00310 3.08035 D61 -1.10557 -0.00009 -0.00016 -0.00294 -0.00310 -1.10867 D62 0.98382 -0.00004 0.00004 -0.00212 -0.00208 0.98174 D63 2.40095 -0.00008 -0.00302 -0.00147 -0.00449 2.39647 D64 -0.77513 -0.00005 -0.00768 0.00697 -0.00072 -0.77585 D65 -1.72692 -0.00009 -0.00175 -0.00553 -0.00728 -1.73420 D66 1.38019 -0.00006 -0.00642 0.00290 -0.00352 1.37667 D67 0.34044 0.00002 -0.00293 -0.00146 -0.00439 0.33605 D68 -2.83564 0.00005 -0.00760 0.00697 -0.00062 -2.83626 D69 -0.01389 0.00006 0.00172 -0.00139 0.00033 -0.01355 D70 3.14135 0.00003 0.00165 -0.00187 -0.00022 3.14112 D71 3.10716 0.00001 -0.00028 0.00041 0.00013 3.10729 D72 -0.02079 -0.00002 -0.00035 -0.00008 -0.00043 -0.02122 D73 2.84185 -0.00001 -0.00050 0.00072 0.00022 2.84207 D74 -0.30139 -0.00001 -0.00076 0.00097 0.00021 -0.30118 D75 -0.31406 0.00002 -0.00043 0.00123 0.00080 -0.31326 D76 2.82588 0.00002 -0.00069 0.00148 0.00079 2.82667 D77 3.12991 -0.00000 -0.00034 0.00011 -0.00022 3.12969 D78 -0.02872 -0.00002 -0.00053 -0.00041 -0.00094 -0.02966 D79 -0.01005 -0.00001 -0.00009 -0.00013 -0.00022 -0.01027 D80 3.11451 -0.00002 -0.00028 -0.00066 -0.00093 3.11357 D81 -3.13311 0.00000 0.00034 -0.00005 0.00029 -3.13282 D82 0.00007 0.00002 0.00031 0.00061 0.00092 0.00099 D83 0.00687 0.00001 0.00010 0.00019 0.00029 0.00715 D84 3.14004 0.00002 0.00006 0.00085 0.00091 3.14096 D85 0.00658 0.00000 0.00001 -0.00007 -0.00005 0.00653 D86 3.13926 -0.00001 -0.00006 -0.00024 -0.00030 3.13896 D87 -3.11818 0.00002 0.00021 0.00046 0.00066 -3.11752 D88 0.01450 0.00001 0.00013 0.00028 0.00041 0.01491 D89 3.13824 -0.00000 0.00010 -0.00001 0.00008 3.13832 D90 0.00016 0.00000 0.00005 0.00022 0.00027 0.00043 D91 0.00554 0.00000 0.00017 0.00015 0.00032 0.00586 D92 -3.13254 0.00001 0.00012 0.00038 0.00051 -3.13203 D93 -3.14136 0.00000 -0.00009 0.00007 -0.00002 -3.14138 D94 0.00392 -0.00001 -0.00016 -0.00034 -0.00050 0.00342 D95 -0.00329 -0.00000 -0.00005 -0.00016 -0.00020 -0.00349 D96 -3.14119 -0.00001 -0.00011 -0.00057 -0.00068 3.14131 D97 -0.00029 -0.00000 -0.00003 -0.00005 -0.00007 -0.00036 D98 -3.13343 -0.00001 0.00000 -0.00070 -0.00070 -3.13413 D99 3.13761 0.00001 0.00004 0.00036 0.00040 3.13801 D100 0.00447 -0.00000 0.00007 -0.00029 -0.00022 0.00424 D101 -3.12585 -0.00002 -0.00043 0.00016 -0.00026 -3.12612 D102 0.01698 -0.00007 -0.00148 -0.00047 -0.00195 0.01503 D103 0.00019 0.00005 0.00146 -0.00093 0.00053 0.00072 D104 -3.14016 -0.00000 0.00041 -0.00156 -0.00116 -3.14132 D105 -0.01066 -0.00012 -0.00126 -0.00101 -0.00227 -0.01293 D106 3.12557 0.00004 0.00044 0.00036 0.00081 3.12637 D107 -3.13642 -0.00020 -0.00317 0.00010 -0.00307 -3.13949 D108 -0.00019 -0.00004 -0.00147 0.00148 0.00000 -0.00019 D109 3.14087 -0.00002 -0.00044 0.00031 -0.00013 3.14075 D110 -0.00026 -0.00003 -0.00046 -0.00010 -0.00056 -0.00082 D111 -0.00197 0.00003 0.00063 0.00094 0.00157 -0.00040 D112 3.14009 0.00003 0.00060 0.00054 0.00114 3.14122 D113 -3.14082 -0.00002 -0.00065 0.00024 -0.00041 -3.14123 D114 0.00045 0.00001 0.00003 -0.00013 -0.00010 0.00035 D115 0.00031 -0.00002 -0.00062 0.00065 0.00002 0.00034 D116 3.14158 0.00002 0.00006 0.00028 0.00033 -3.14127 D117 -0.00030 0.00004 0.00064 -0.00014 0.00050 0.00021 D118 3.14138 0.00007 0.00115 -0.00014 0.00102 -3.14079 D119 -3.14156 0.00000 -0.00005 0.00024 0.00019 -3.14137 D120 0.00012 0.00003 0.00046 0.00024 0.00070 0.00082 D121 3.13655 0.00015 0.00210 0.00041 0.00250 3.13905 D122 0.00025 -0.00001 0.00042 -0.00095 -0.00053 -0.00028 D123 -0.00512 0.00012 0.00160 0.00041 0.00200 -0.00312 D124 -3.14142 -0.00004 -0.00008 -0.00095 -0.00103 3.14073 Item Value Threshold Converged? Maximum Force 0.000794 0.000002 NO RMS Force 0.000149 0.000001 NO Maximum Displacement 0.085600 0.000006 NO RMS Displacement 0.019190 0.000004 NO Predicted change in Energy=-2.879864D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.984200 7.917055 6.670615 2 9 0 -2.000502 10.808371 2.809697 3 9 0 2.374392 9.379988 -0.047001 4 8 0 1.074986 8.418540 4.471943 5 7 0 1.127160 11.189409 5.100503 6 7 0 2.129920 10.902854 5.961524 7 7 0 2.726322 12.593668 4.589541 8 7 0 -0.494337 7.389136 6.486749 9 7 0 3.782140 4.277745 11.986271 10 6 0 3.060564 11.768963 5.615862 11 6 0 1.503787 12.195563 4.293603 12 6 0 -0.107557 10.430733 5.114223 13 6 0 -0.062693 9.193669 4.178617 14 6 0 -1.360256 8.344839 4.372737 15 6 0 -1.383886 7.125732 3.439980 16 6 0 -1.483567 7.881386 5.800965 17 6 0 -2.195809 7.219401 8.028808 18 6 0 -0.874678 7.013745 7.760857 19 6 0 2.998991 4.740935 11.270962 20 6 0 0.124294 6.435252 8.676744 21 6 0 -0.110797 6.373011 10.054431 22 6 0 0.825238 5.815865 10.907683 23 6 0 2.023891 5.315703 10.390371 24 6 0 2.273958 5.379579 9.017070 25 6 0 1.328736 5.935891 8.171990 26 6 0 0.064942 9.648829 2.728495 27 6 0 1.178436 9.297594 1.969590 28 6 0 1.285798 9.734943 0.661405 29 6 0 0.321763 10.519732 0.055538 30 6 0 -0.794541 10.876968 0.801104 31 6 0 -0.899287 10.439371 2.108042 32 1 0 4.013121 11.812330 6.125060 33 1 0 0.863266 12.604527 3.525721 34 1 0 0.903470 7.977721 5.327152 35 1 0 -2.215748 8.983558 4.144114 36 1 0 -2.744888 6.987190 8.928473 37 1 0 -1.026358 6.777767 10.470035 38 1 0 0.636222 5.773846 11.973851 39 1 0 3.203654 4.991715 8.617506 40 1 0 1.517356 5.980169 7.106632 41 1 0 1.954821 8.684679 2.406316 42 1 0 0.444477 10.840692 -0.971597 43 1 0 -1.584368 11.489242 0.382912 44 1 0 -0.927628 11.091029 4.833229 45 1 0 -0.256627 10.107875 6.143843 46 1 0 -0.502894 6.504176 3.608662 47 1 0 -2.275952 6.523697 3.624523 48 1 0 -1.394494 7.438326 2.394610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922810 0.000000 3 F 8.716711 5.416705 0.000000 4 O 4.643559 4.234735 4.799343 0.000000 5 N 5.484235 3.895543 5.596998 2.841746 0.000000 6 N 5.964229 5.196473 6.203326 3.082783 1.352405 7 N 7.668875 5.357051 5.652355 4.491373 2.188685 8 N 2.551847 5.242176 7.408305 2.753523 4.358096 9 N 9.342598 12.660867 13.145885 8.996666 10.111074 10 C 7.244920 5.866148 6.184339 4.059114 2.083153 11 C 6.640621 4.050472 5.246547 3.805467 1.343608 12 C 4.125046 3.006109 5.822574 2.420714 1.449242 13 C 4.046604 2.869897 4.881592 1.407543 2.499720 14 C 2.846127 2.986972 5.878198 2.438376 3.848176 15 C 3.691097 3.786727 5.600479 2.963503 5.057287 16 C 1.734780 4.216889 7.164382 2.932751 4.271950 17 C 1.718420 6.337032 9.527517 4.978687 5.947946 18 C 2.540606 6.338821 8.781698 4.073278 5.340506 19 C 8.188376 11.549966 12.247744 7.965754 9.119272 20 C 3.985352 7.619789 9.478299 4.745272 6.033014 21 C 4.700078 8.702275 10.828528 6.062545 7.019376 22 C 6.072855 9.924077 11.623595 6.946585 7.917668 23 C 6.759038 10.189787 11.206249 6.749505 7.955329 24 C 6.292286 9.288395 9.908116 5.597411 7.099914 25 C 4.978007 7.973649 8.972570 4.462990 6.088852 26 C 5.276042 2.370061 3.620664 2.360807 3.021277 27 C 6.429079 3.618546 2.346005 2.654281 3.658442 28 C 7.592641 4.070279 1.346428 4.037023 4.673995 29 C 7.839807 3.614086 2.350068 4.948433 5.152553 30 C 6.928697 2.343820 3.605879 4.797297 4.719680 31 C 5.614803 1.356892 4.059985 3.683686 3.691052 32 H 8.027036 6.939973 6.833451 4.783643 3.125143 33 H 6.831233 3.455436 5.044353 4.296819 2.133574 34 H 4.113703 4.773177 5.745562 0.977303 3.227436 35 H 2.848009 2.270890 6.228321 3.354944 4.117704 36 H 2.453537 7.252238 10.606208 6.041595 6.877846 37 H 4.423428 8.710655 11.355382 6.563908 7.275445 38 H 6.769425 10.783343 12.669901 7.966527 8.764260 39 H 7.116005 9.728688 9.747733 5.784466 7.422435 40 H 4.919923 7.358703 7.966665 3.617033 5.595801 41 H 6.570192 4.507479 2.584233 2.260919 3.770588 42 H 8.871690 4.503016 2.590965 5.991368 6.120298 43 H 7.365817 2.554611 4.506169 5.763814 5.449582 44 H 4.204710 2.307735 6.135768 3.359046 2.074432 45 H 3.537914 3.827313 6.765991 2.724389 2.042826 46 H 4.186725 4.626799 5.469273 2.626738 5.180162 47 H 3.423702 4.370154 6.577552 3.941743 5.960583 48 H 4.586999 3.449165 4.892445 3.372604 5.267942 6 7 8 9 10 6 N 0.000000 7 N 2.257628 0.000000 8 N 4.416877 6.407745 0.000000 9 N 9.106013 11.179488 7.629794 0.000000 10 C 1.317469 1.358378 5.707771 9.860078 0.000000 11 C 2.201159 1.319340 5.648374 11.272084 2.086603 12 C 2.438672 3.603394 3.359277 10.010697 3.475556 13 C 3.302669 4.416725 2.961440 9.995425 4.295643 14 C 4.609666 5.899125 2.476334 10.047457 5.728319 15 C 5.742096 6.936399 3.184882 10.384504 6.785808 16 C 4.712996 6.433997 1.300455 8.886614 5.983030 17 C 6.045943 8.058454 2.302556 7.749241 7.358688 18 C 5.233581 7.359347 1.381641 6.857534 6.534465 19 C 8.180138 10.314124 6.488837 1.157383 9.020927 20 C 5.599502 7.835935 2.467525 5.384017 6.814628 21 C 6.503244 8.752762 3.729340 4.824635 7.672987 22 C 7.214162 9.458945 4.874538 3.503203 8.272813 23 C 7.130371 9.333371 5.087128 2.591465 8.094146 24 C 6.313769 8.476481 4.254916 3.507820 7.280879 25 C 5.495341 7.688510 2.876726 4.828808 6.599830 26 C 4.035987 4.383892 4.420801 11.330160 4.669648 27 C 4.406553 4.486000 5.181226 11.502698 4.790132 28 C 5.492524 5.067315 6.527352 12.816604 5.642135 29 C 6.188448 5.535368 7.199106 13.902483 6.322881 30 C 5.931532 5.449384 6.676949 13.769666 6.232125 31 C 4.923438 4.893248 5.351728 12.548339 5.454635 32 H 2.097698 2.150386 6.325555 9.548672 1.080985 33 H 3.230053 2.145415 6.149071 12.224403 3.145628 34 H 3.234658 5.017353 1.909178 8.143736 4.371490 35 H 5.086404 6.136396 3.315626 10.937037 6.145241 36 H 6.920908 8.955058 3.344931 7.700215 8.218396 37 H 6.877871 9.082264 4.064897 5.627676 8.073287 38 H 8.042757 10.266768 5.830576 3.483572 9.068787 39 H 6.568767 8.616382 4.895191 3.491844 7.413598 40 H 5.091103 7.178838 2.533052 5.642551 6.173656 41 H 4.194099 4.543334 4.932214 10.702136 4.586575 42 H 7.135317 6.261469 8.271731 14.903644 7.148441 43 H 6.727607 6.123523 7.433428 14.677978 7.002671 44 H 3.264515 3.958365 4.077485 10.943892 4.120410 45 H 2.522070 4.182463 2.750570 9.188908 3.747230 46 H 5.640571 6.962175 3.011082 9.669687 6.666714 47 H 6.637040 7.924554 3.480728 10.567100 7.743168 48 H 6.094860 6.955314 4.190262 11.348426 6.998459 11 12 13 14 15 11 C 0.000000 12 C 2.526751 0.000000 13 C 3.387986 1.551677 0.000000 14 C 4.799696 2.543622 1.562647 0.000000 15 C 5.896653 3.918563 2.562713 1.535192 0.000000 16 C 5.459720 2.977279 2.524477 1.506596 2.480967 17 C 7.238851 4.813342 4.824095 3.915561 4.661044 18 C 6.673094 4.389642 4.271280 3.672459 4.352219 19 C 10.319431 8.940351 8.916395 8.920576 9.285534 20 C 7.368590 5.358095 5.279865 4.937094 5.493184 21 C 8.348422 6.393026 6.517946 6.142549 6.777780 22 C 9.214501 7.465340 7.581445 7.340137 7.896997 23 C 9.207256 7.651428 7.614351 7.539233 7.949659 24 C 8.328382 6.813075 6.589223 6.600766 6.894404 25 C 7.365869 5.622854 5.338185 5.240995 5.582647 26 C 3.317483 2.516512 1.525227 2.536753 2.995219 27 C 3.728956 3.581410 2.535941 3.623233 3.666678 28 C 4.392611 4.717325 3.805547 4.765289 4.653566 29 C 4.708162 5.077651 4.348107 5.118355 5.087527 30 C 4.383897 4.390224 3.844046 4.414552 4.624150 31 C 3.692648 3.108703 2.557136 3.119038 3.604039 32 H 3.130153 4.462128 5.220947 6.630786 7.635544 33 H 1.080352 2.862030 3.594110 4.879184 5.922351 34 H 4.383925 2.661726 1.931614 2.483977 3.085336 35 H 4.916733 2.734940 2.163558 1.091832 2.153908 36 H 8.164583 5.775986 5.884204 4.951277 5.656419 37 H 8.596654 6.547754 6.807876 6.304304 7.047735 38 H 10.048748 8.324320 8.541039 8.268789 8.873296 39 H 8.572112 7.267739 6.930308 7.077484 7.239221 40 H 6.822349 5.139801 4.625625 4.620227 4.813922 41 H 4.011433 3.825555 2.733218 3.869372 3.826975 42 H 5.538966 6.124542 5.430894 6.168326 6.050277 43 H 5.032801 5.068206 4.689619 5.084899 5.331612 44 H 2.724513 1.089708 2.185545 2.817940 4.227635 45 H 3.298618 1.089301 2.176120 2.731870 4.180283 46 H 6.073533 4.223845 2.784241 2.169544 1.091298 47 H 6.848661 4.710210 3.512020 2.171377 1.091918 48 H 5.885364 4.243466 2.835066 2.176217 1.091158 16 17 18 19 20 16 C 0.000000 17 C 2.430802 0.000000 18 C 2.228166 1.363628 0.000000 19 C 7.737999 6.606081 5.700159 0.000000 20 C 3.598142 2.533297 1.473584 4.226648 0.000000 21 C 4.717167 3.027673 2.500907 3.716773 1.398987 22 C 5.972899 4.402790 3.771888 2.452070 2.419101 23 C 6.320414 5.196818 4.266074 1.434092 2.792557 24 C 5.542686 4.933602 3.763307 2.452257 2.418951 25 C 4.161220 3.753707 2.487133 3.717701 1.398148 26 C 3.868050 6.253514 5.757710 10.279583 6.761086 27 C 4.875586 7.240065 6.555152 10.516324 7.368184 28 C 6.125368 8.528081 7.904100 11.850648 8.745440 29 C 6.574954 8.989071 8.549583 12.897589 9.541865 30 C 5.869146 8.220769 7.960469 12.714547 9.088389 31 C 4.530160 6.863283 6.609829 11.472918 7.760705 32 H 6.765422 7.954249 7.042218 8.804170 7.109644 33 H 5.743903 7.657370 7.225903 11.242160 8.070878 34 H 2.435513 4.180853 3.164487 7.084975 3.769097 35 H 2.120384 4.266556 4.331220 9.797210 5.702140 36 H 3.488814 1.079262 2.204931 6.597353 2.932612 37 H 4.819463 2.742671 2.723662 4.581878 2.158057 38 H 6.858553 5.066892 4.644296 2.672758 3.401535 39 H 6.184912 5.870550 4.631980 2.673127 3.401435 40 H 3.784828 4.021654 2.686655 4.590489 2.147784 41 H 4.898105 7.140532 6.282452 9.758348 6.908620 42 H 7.638223 10.054459 9.625043 13.914483 10.611358 43 H 6.510153 8.778675 8.658395 13.605016 9.861541 44 H 3.398145 5.177790 5.019766 9.858318 6.128247 45 H 2.565190 3.956868 3.545471 8.104964 4.477595 46 H 2.768506 4.786983 4.199835 8.607152 5.107208 47 H 2.684790 4.459614 4.394653 9.458927 5.594099 48 H 3.436203 5.695105 5.408057 10.264904 6.540496 21 22 23 24 25 21 C 0.000000 22 C 1.383695 0.000000 23 C 2.405753 1.398049 0.000000 24 C 2.783897 2.421477 1.397344 0.000000 25 C 2.409754 2.784230 2.406053 1.384590 0.000000 26 C 8.026906 9.064700 9.017639 7.915329 6.709301 27 C 8.693674 9.598786 9.353064 8.137444 7.056444 28 C 10.073828 10.979868 10.711081 9.474323 8.416859 29 C 10.833295 11.838451 11.695638 10.513863 9.375628 30 C 10.313932 11.418467 11.437887 10.350801 9.124281 31 C 8.961144 10.088829 10.168280 9.132670 7.875080 32 H 7.876094 8.306243 8.022225 7.264207 6.777049 33 H 9.077701 10.028995 10.079555 9.183945 8.140957 34 H 5.094213 5.985154 5.829054 4.716363 3.527467 35 H 6.795412 8.063978 8.393059 7.542668 6.170529 36 H 2.929750 4.246773 5.260444 5.270776 4.274566 37 H 1.083885 2.131948 3.383489 3.867574 3.396504 38 H 2.145043 1.083609 2.154746 3.402967 3.867814 39 H 3.867598 3.403086 2.154033 1.083708 2.145989 40 H 3.390388 3.867042 3.388368 2.140778 1.082832 41 H 8.252530 9.043191 8.666020 7.397811 6.418007 42 H 11.909736 12.903920 12.732414 11.530144 10.413653 43 H 11.040177 12.196894 12.299649 11.258923 9.999781 44 H 7.084339 8.234008 8.540942 7.770157 6.543237 45 H 5.409545 6.502765 6.796961 6.084085 4.902266 46 H 6.459016 7.450733 7.334078 6.182759 4.949927 47 H 6.786333 7.947504 8.107071 7.147745 5.832559 48 H 7.839364 8.946060 8.951149 7.845569 6.561357 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402241 1.383528 0.000000 29 C 2.822964 2.427161 1.382872 0.000000 30 C 2.441694 2.784317 2.377298 1.389108 0.000000 31 C 1.392715 2.374817 2.713591 2.389601 1.382226 32 H 5.639637 5.623812 6.450221 7.220529 7.234156 33 H 3.163707 3.668335 4.076439 4.084332 3.627165 34 H 3.201367 3.618134 5.000320 5.881337 5.636842 35 H 2.765522 4.043224 4.995464 5.051262 4.096406 36 H 7.308844 8.316038 9.599010 10.030563 9.218913 37 H 8.328588 9.136094 10.502389 11.148161 10.504542 38 H 10.040840 10.620548 12.003486 12.832323 12.366051 39 H 8.137609 8.175383 9.459171 10.591108 10.569669 40 H 5.893781 6.124490 7.462767 8.470833 8.311629 41 H 2.145933 1.081281 2.143679 3.400068 3.865466 42 H 3.905798 3.401533 2.144107 1.083088 2.163089 43 H 3.407213 3.867034 3.375348 2.163436 1.083324 44 H 2.737708 3.981500 4.913486 4.971287 4.039996 45 H 3.461031 4.487800 5.707476 6.129569 5.424547 46 H 3.314510 3.649194 4.724785 5.424891 5.204685 47 H 4.006133 4.729282 5.637218 5.954333 5.396039 48 H 2.669786 3.202732 3.932227 4.232241 3.837116 31 32 33 34 35 31 C 0.000000 32 H 6.492550 0.000000 33 H 3.131184 4.160015 0.000000 34 H 4.435349 5.001081 4.965290 0.000000 35 H 2.828082 7.122142 4.793136 3.484367 0.000000 36 H 7.863974 8.764234 8.588538 5.221225 5.211101 37 H 9.129426 8.343979 9.259876 5.622577 6.804222 38 H 11.020849 9.059531 10.866492 7.007646 8.929769 39 H 9.427842 7.306731 9.452968 5.003349 8.081829 40 H 7.121134 6.419224 7.558629 2.744744 5.633198 41 H 3.363606 5.277107 4.220163 3.183773 4.528015 42 H 3.383923 8.002614 4.848956 6.934083 6.057742 43 H 2.132519 8.025492 4.136668 6.554817 4.563303 44 H 2.802162 5.157528 2.684689 3.645486 2.564287 45 H 4.100072 4.597419 3.787082 2.559369 3.016813 46 H 4.230218 7.409666 6.252005 2.665034 3.060705 47 H 4.418985 8.589224 6.844045 3.888683 2.514859 48 H 3.055097 7.892431 5.750350 3.764490 2.474462 36 37 38 39 40 36 H 0.000000 37 H 2.318106 0.000000 38 H 4.709399 2.456317 0.000000 39 H 6.282020 4.951247 4.297498 0.000000 40 H 4.743408 4.291751 4.950636 2.470503 0.000000 41 H 8.216281 8.806095 10.087090 7.333243 5.440471 42 H 11.092020 12.230358 13.903033 11.566092 9.488600 43 H 9.728407 11.147171 13.112843 11.530462 9.229246 44 H 6.075768 7.098419 9.039167 8.281900 6.104686 45 H 4.866651 5.513442 7.319152 6.653393 4.594773 46 H 5.793120 6.886749 8.473923 6.412063 4.073302 47 H 5.344774 6.963266 8.874363 7.569870 5.177807 48 H 6.687185 8.110755 9.932581 8.115005 5.727847 41 42 43 44 45 41 H 0.000000 42 H 4.282502 0.000000 43 H 4.948292 2.524188 0.000000 44 H 4.470900 5.970038 4.516105 0.000000 45 H 4.570022 7.187354 6.071194 1.770464 0.000000 46 H 3.498656 6.378217 6.035390 4.766465 4.412986 47 H 4.904418 6.867423 5.970174 4.913194 4.824001 48 H 3.573716 5.127305 4.526909 4.416680 4.741095 46 47 48 46 H 0.000000 47 H 1.773236 0.000000 48 H 1.772430 1.768106 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295418 0.0727132 0.0655734 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.3295219120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.006979 0.002154 -0.003629 Rot= 1.000000 -0.000137 0.000095 -0.000142 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1855. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2414 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1855. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2600 480. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77815793 A.U. after 10 cycles NFock= 10 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 0.000237218 -0.000239840 -0.000010087 2 9 0.000102952 0.000118830 0.000087070 3 9 -0.000046218 0.000025149 0.000025616 4 8 0.000151335 0.000299231 -0.000612545 5 7 -0.000529653 -0.000348211 -0.000376009 6 7 0.000052087 0.000567409 -0.000418435 7 7 -0.000096671 -0.000322393 0.000336015 8 7 -0.000164051 -0.000332752 0.000276240 9 7 0.000143447 -0.000041687 -0.000141988 10 6 0.000945459 0.000009344 0.000381833 11 6 -0.000399121 0.000027980 -0.000084771 12 6 -0.000037478 0.000210503 0.000037054 13 6 0.000412901 -0.000303706 0.000153351 14 6 0.000015709 -0.000052809 0.000079017 15 6 -0.000063998 0.000006921 -0.000031267 16 6 -0.000343571 0.000263314 -0.000050159 17 6 0.000043964 0.000054631 0.000226428 18 6 -0.000162141 0.000002425 0.000069859 19 6 -0.000343515 0.000099286 0.000262904 20 6 -0.000065838 0.000018043 0.000002557 21 6 -0.000003940 -0.000020232 0.000163374 22 6 -0.000166098 0.000070291 0.000077860 23 6 0.000228421 -0.000067358 -0.000222389 24 6 -0.000031275 0.000045792 -0.000127174 25 6 0.000174046 -0.000065928 -0.000045441 26 6 0.000103658 0.000098864 0.000047380 27 6 0.000037392 0.000049235 0.000034653 28 6 0.000091200 -0.000042936 -0.000146635 29 6 -0.000049076 0.000026394 0.000048980 30 6 -0.000007310 -0.000005463 0.000028906 31 6 0.000070992 0.000061844 -0.000074743 32 1 0.000078031 0.000012983 0.000049531 33 1 -0.000091916 -0.000115695 -0.000031613 34 1 -0.000182867 -0.000015113 0.000045576 35 1 0.000044159 -0.000151031 0.000004703 36 1 -0.000007364 -0.000004612 0.000030149 37 1 0.000009331 -0.000012148 0.000027281 38 1 -0.000039094 0.000011744 0.000017748 39 1 0.000025993 -0.000011718 -0.000048200 40 1 0.000035670 -0.000039812 0.000004509 41 1 -0.000039881 -0.000005837 0.000022161 42 1 0.000007789 -0.000001350 -0.000010746 43 1 -0.000002827 0.000000157 0.000000096 44 1 -0.000059711 -0.000018369 -0.000047901 45 1 -0.000113636 0.000084223 -0.000032099 46 1 0.000019530 0.000042090 0.000027768 47 1 0.000031521 0.000030617 -0.000004795 48 1 -0.000015554 -0.000018304 -0.000051618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945459 RMS 0.000179589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000710030 RMS 0.000162353 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= -4.29D-07 DEPred=-2.88D-05 R= 1.49D-02 Trust test= 1.49D-02 RLast= 5.44D-02 DXMaxT set to 2.02D-01 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00257 0.00302 0.00605 0.00793 0.00819 Eigenvalues --- 0.01068 0.01115 0.01282 0.01496 0.01600 Eigenvalues --- 0.01645 0.01746 0.01811 0.01918 0.02000 Eigenvalues --- 0.02105 0.02127 0.02173 0.02177 0.02184 Eigenvalues --- 0.02212 0.02214 0.02221 0.02230 0.02239 Eigenvalues --- 0.02243 0.02250 0.02263 0.02269 0.02274 Eigenvalues --- 0.02283 0.02297 0.02302 0.02391 0.02481 Eigenvalues --- 0.02523 0.02567 0.03272 0.04366 0.04455 Eigenvalues --- 0.04994 0.05364 0.05438 0.05533 0.05611 Eigenvalues --- 0.05882 0.06894 0.07964 0.09587 0.12730 Eigenvalues --- 0.15405 0.15876 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16039 0.16251 0.17041 Eigenvalues --- 0.18551 0.18985 0.20861 0.21822 0.21985 Eigenvalues --- 0.22371 0.22769 0.23092 0.23537 0.23613 Eigenvalues --- 0.23766 0.23868 0.24555 0.24926 0.24987 Eigenvalues --- 0.24999 0.24999 0.25000 0.25199 0.25323 Eigenvalues --- 0.26302 0.27480 0.28975 0.29531 0.29871 Eigenvalues --- 0.30652 0.32682 0.32818 0.34413 0.34575 Eigenvalues --- 0.34686 0.34711 0.34834 0.34937 0.35332 Eigenvalues --- 0.35461 0.35532 0.35550 0.35575 0.35616 Eigenvalues --- 0.35648 0.35833 0.35899 0.36051 0.36126 Eigenvalues --- 0.37833 0.40116 0.40224 0.42166 0.42790 Eigenvalues --- 0.43306 0.43558 0.44052 0.46063 0.46173 Eigenvalues --- 0.46952 0.47082 0.47186 0.47275 0.47430 Eigenvalues --- 0.48190 0.48497 0.48575 0.50508 0.52185 Eigenvalues --- 0.52472 0.53287 0.54070 0.55763 0.59727 Eigenvalues --- 0.63488 0.65006 1.29571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.20066133D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.44177 0.60446 -0.00054 -0.00759 -0.05703 RFO-DIIS coefs: 0.01894 Iteration 1 RMS(Cart)= 0.01222742 RMS(Int)= 0.00002827 Iteration 2 RMS(Cart)= 0.00005103 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27826 -0.00002 0.00017 -0.00034 -0.00016 3.27810 R2 3.24734 -0.00000 -0.00025 0.00027 0.00003 3.24737 R3 2.56415 -0.00001 -0.00030 0.00034 0.00005 2.56420 R4 2.54438 -0.00006 0.00048 -0.00056 -0.00008 2.54430 R5 2.65987 -0.00030 0.00049 -0.00086 -0.00037 2.65950 R6 1.84684 0.00008 0.00026 -0.00021 0.00004 1.84688 R7 2.55567 0.00033 0.00013 0.00015 0.00027 2.55595 R8 2.53905 -0.00026 -0.00032 0.00010 -0.00022 2.53883 R9 2.73867 -0.00012 0.00069 -0.00093 -0.00024 2.73843 R10 2.48966 0.00007 -0.00004 0.00012 0.00009 2.48974 R11 2.56696 -0.00003 0.00019 -0.00027 -0.00008 2.56689 R12 2.49319 0.00047 0.00047 -0.00015 0.00032 2.49351 R13 2.45750 0.00025 0.00020 -0.00006 0.00014 2.45765 R14 2.61092 0.00017 0.00030 -0.00022 0.00008 2.61101 R15 2.18714 0.00003 0.00018 -0.00021 -0.00003 2.18710 R16 2.04277 0.00009 0.00005 0.00007 0.00012 2.04289 R17 2.04157 0.00003 -0.00010 0.00016 0.00007 2.04164 R18 2.93224 -0.00002 0.00048 -0.00063 -0.00015 2.93209 R19 2.05925 0.00005 -0.00017 0.00021 0.00004 2.05929 R20 2.05848 -0.00004 -0.00033 0.00035 0.00002 2.05850 R21 2.95297 0.00061 0.00142 -0.00099 0.00043 2.95340 R22 2.88226 0.00006 -0.00005 0.00016 0.00011 2.88237 R23 2.90109 -0.00001 -0.00001 -0.00003 -0.00004 2.90105 R24 2.84705 0.00061 0.00091 -0.00035 0.00055 2.84761 R25 2.06326 -0.00012 -0.00036 0.00035 -0.00000 2.06326 R26 2.06225 -0.00000 -0.00000 -0.00000 -0.00000 2.06225 R27 2.06343 -0.00004 -0.00014 0.00011 -0.00002 2.06340 R28 2.06199 0.00004 0.00007 -0.00002 0.00005 2.06204 R29 2.57688 -0.00017 -0.00017 0.00008 -0.00009 2.57679 R30 2.03951 0.00003 0.00005 -0.00003 0.00003 2.03954 R31 2.78467 -0.00003 0.00006 -0.00012 -0.00006 2.78461 R32 2.71004 -0.00008 -0.00034 0.00033 -0.00001 2.71003 R33 2.64370 0.00012 0.00032 -0.00028 0.00004 2.64374 R34 2.64212 0.00018 0.00043 -0.00036 0.00007 2.64219 R35 2.61480 -0.00014 -0.00008 -0.00003 -0.00011 2.61470 R36 2.04825 -0.00000 -0.00010 0.00013 0.00002 2.04827 R37 2.64193 0.00017 0.00032 -0.00024 0.00008 2.64201 R38 2.04772 0.00002 -0.00002 0.00005 0.00003 2.04776 R39 2.64060 0.00009 0.00023 -0.00019 0.00003 2.64063 R40 2.61650 -0.00013 -0.00012 0.00003 -0.00009 2.61640 R41 2.04791 0.00004 0.00003 0.00002 0.00005 2.04796 R42 2.04626 -0.00000 -0.00005 0.00006 0.00001 2.04627 R43 2.63152 0.00002 0.00010 -0.00010 0.00000 2.63152 R44 2.63185 -0.00004 -0.00002 -0.00000 -0.00003 2.63182 R45 2.61449 0.00010 -0.00004 0.00014 0.00010 2.61459 R46 2.04332 -0.00002 0.00004 -0.00008 -0.00004 2.04328 R47 2.61325 0.00003 0.00008 -0.00008 -0.00001 2.61324 R48 2.62503 -0.00001 -0.00012 0.00014 0.00002 2.62506 R49 2.04674 0.00001 0.00004 -0.00005 -0.00000 2.04674 R50 2.61203 -0.00005 0.00008 -0.00015 -0.00007 2.61196 R51 2.04719 0.00000 -0.00004 0.00006 0.00001 2.04720 A1 1.56180 0.00036 0.00047 0.00002 0.00050 1.56230 A2 1.86388 -0.00029 -0.00102 0.00004 -0.00098 1.86290 A3 1.91046 -0.00029 0.00001 -0.00062 -0.00062 1.90985 A4 2.11152 0.00044 -0.00016 0.00118 0.00102 2.11255 A5 2.26078 -0.00015 0.00012 -0.00049 -0.00038 2.26040 A6 1.78997 0.00063 0.00020 0.00108 0.00128 1.79125 A7 1.78675 0.00047 -0.00001 0.00105 0.00104 1.78779 A8 1.96031 0.00020 0.00023 0.00007 0.00030 1.96062 A9 2.00815 -0.00071 -0.00019 -0.00130 -0.00148 2.00667 A10 2.12380 0.00036 0.00008 0.00067 0.00075 2.12456 A11 2.15121 0.00035 0.00010 0.00062 0.00073 2.15194 A12 1.92943 -0.00010 -0.00001 -0.00021 -0.00022 1.92921 A13 2.14615 -0.00009 -0.00032 0.00015 -0.00017 2.14598 A14 2.20755 0.00019 0.00031 0.00009 0.00040 2.20794 A15 1.96819 -0.00028 -0.00026 -0.00028 -0.00054 1.96765 A16 1.89812 0.00006 0.00002 -0.00061 -0.00059 1.89753 A17 1.85532 0.00017 0.00021 0.00084 0.00105 1.85637 A18 1.92768 -0.00002 0.00025 -0.00087 -0.00062 1.92706 A19 1.91515 0.00015 0.00024 0.00053 0.00078 1.91593 A20 1.89689 -0.00007 -0.00048 0.00047 -0.00001 1.89688 A21 1.91426 0.00030 0.00047 0.00029 0.00076 1.91503 A22 1.92424 0.00003 0.00113 -0.00053 0.00060 1.92484 A23 1.87008 -0.00018 -0.00106 0.00080 -0.00025 1.86983 A24 1.91150 -0.00007 0.00051 -0.00051 0.00000 1.91150 A25 1.91535 -0.00037 -0.00110 -0.00003 -0.00113 1.91422 A26 1.92804 0.00030 0.00002 0.00000 0.00002 1.92806 A27 1.94837 -0.00028 -0.00009 -0.00007 -0.00016 1.94821 A28 1.93138 0.00065 0.00260 -0.00091 0.00169 1.93307 A29 1.88266 -0.00011 -0.00047 -0.00022 -0.00070 1.88197 A30 1.90757 -0.00015 0.00065 -0.00070 -0.00006 1.90751 A31 1.90209 0.00013 -0.00115 0.00074 -0.00042 1.90167 A32 1.89054 -0.00024 -0.00167 0.00126 -0.00040 1.89014 A33 1.92405 -0.00008 0.00036 -0.00066 -0.00030 1.92375 A34 1.92594 -0.00001 -0.00033 0.00037 0.00004 1.92598 A35 1.93343 0.00006 -0.00007 0.00025 0.00018 1.93362 A36 1.89587 0.00004 0.00000 0.00004 0.00005 1.89592 A37 1.89557 0.00001 0.00026 -0.00030 -0.00003 1.89554 A38 1.88801 -0.00002 -0.00023 0.00029 0.00006 1.88808 A39 1.98388 -0.00044 -0.00059 0.00005 -0.00054 1.98334 A40 2.14088 -0.00016 -0.00092 0.00109 0.00017 2.14105 A41 2.15807 0.00059 0.00143 -0.00114 0.00029 2.15836 A42 1.92881 -0.00019 -0.00021 -0.00014 -0.00036 1.92845 A43 2.10923 0.00010 0.00004 0.00011 0.00016 2.10939 A44 2.24497 0.00008 0.00017 -0.00001 0.00016 2.24513 A45 1.98989 0.00007 0.00009 0.00002 0.00011 1.99000 A46 2.08657 -0.00001 0.00009 -0.00011 -0.00002 2.08655 A47 2.20666 -0.00006 -0.00018 0.00010 -0.00008 2.20657 A48 2.11253 -0.00005 -0.00018 0.00009 -0.00009 2.11244 A49 2.09419 -0.00002 -0.00003 0.00003 0.00000 2.09419 A50 2.07646 0.00007 0.00021 -0.00012 0.00009 2.07655 A51 2.10772 -0.00004 -0.00013 0.00010 -0.00004 2.10768 A52 2.09779 0.00005 0.00030 -0.00024 0.00006 2.09784 A53 2.07754 -0.00001 -0.00016 0.00014 -0.00002 2.07752 A54 2.08963 -0.00005 -0.00029 0.00026 -0.00003 2.08961 A55 2.09941 -0.00001 -0.00029 0.00028 -0.00001 2.09940 A56 2.09411 0.00006 0.00058 -0.00055 0.00003 2.09414 A57 2.09340 -0.00013 -0.00029 0.00016 -0.00013 2.09327 A58 2.09453 0.00003 -0.00033 0.00042 0.00009 2.09462 A59 2.09525 0.00010 0.00062 -0.00058 0.00004 2.09529 A60 2.08983 -0.00005 -0.00047 0.00048 0.00000 2.08983 A61 2.09384 0.00006 0.00058 -0.00056 0.00002 2.09387 A62 2.09951 -0.00001 -0.00011 0.00008 -0.00003 2.09948 A63 2.10743 -0.00004 0.00006 -0.00014 -0.00007 2.10736 A64 2.08362 0.00007 0.00030 -0.00017 0.00013 2.08376 A65 2.09210 -0.00003 -0.00037 0.00031 -0.00006 2.09204 A66 2.10573 0.00009 -0.00001 0.00027 0.00026 2.10600 A67 2.13532 -0.00007 0.00018 -0.00044 -0.00026 2.13506 A68 2.04203 -0.00002 -0.00018 0.00016 -0.00001 2.04202 A69 2.09165 0.00000 0.00007 -0.00009 -0.00002 2.09163 A70 2.09093 -0.00004 0.00015 -0.00028 -0.00013 2.09080 A71 2.10060 0.00004 -0.00023 0.00037 0.00015 2.10075 A72 2.06791 0.00003 -0.00016 0.00021 0.00005 2.06796 A73 2.07456 0.00001 0.00014 -0.00017 -0.00003 2.07453 A74 2.14071 -0.00004 0.00002 -0.00004 -0.00002 2.14069 A75 2.06124 0.00002 -0.00003 0.00004 0.00001 2.06125 A76 2.09980 -0.00002 0.00019 -0.00022 -0.00004 2.09977 A77 2.12215 -0.00000 -0.00016 0.00018 0.00002 2.12217 A78 2.07941 -0.00001 -0.00003 0.00001 -0.00002 2.07939 A79 2.12240 0.00001 -0.00017 0.00021 0.00004 2.12244 A80 2.08137 0.00000 0.00020 -0.00022 -0.00002 2.08135 A81 2.07816 -0.00009 -0.00006 -0.00011 -0.00017 2.07799 A82 2.05369 0.00003 -0.00009 0.00019 0.00011 2.05380 A83 2.15133 0.00006 0.00014 -0.00008 0.00006 2.15139 A84 3.13640 0.00045 0.00433 0.00419 0.00852 3.14492 A85 3.14212 -0.00002 -0.00081 0.00188 0.00108 3.14319 D1 -0.00169 0.00011 0.00089 0.00276 0.00365 0.00196 D2 3.11198 0.00005 -0.00183 0.00285 0.00101 3.11299 D3 0.00851 -0.00009 -0.00033 -0.00294 -0.00327 0.00524 D4 -3.11420 -0.00003 -0.00042 -0.00085 -0.00127 -3.11547 D5 1.26614 0.00021 0.00198 -0.00028 0.00171 1.26785 D6 -0.84008 0.00008 0.00033 0.00051 0.00083 -0.83925 D7 -2.93900 -0.00018 0.00030 0.00032 0.00062 -2.93838 D8 0.00207 -0.00003 -0.00017 -0.00049 -0.00066 0.00141 D9 3.11528 -0.00001 -0.00124 0.00162 0.00038 3.11566 D10 -0.00251 0.00001 -0.00016 0.00064 0.00048 -0.00203 D11 -3.13341 -0.00002 0.00106 -0.00157 -0.00051 -3.13392 D12 -3.11255 -0.00001 0.00104 -0.00173 -0.00070 -3.11325 D13 0.03973 -0.00005 0.00226 -0.00394 -0.00168 0.03804 D14 -1.56359 -0.00012 -0.00081 -0.00017 -0.00098 -1.56457 D15 2.57522 0.00005 -0.00097 0.00157 0.00060 2.57582 D16 0.53567 0.00002 -0.00053 0.00088 0.00035 0.53602 D17 1.54331 -0.00010 -0.00212 0.00241 0.00029 1.54360 D18 -0.60106 0.00007 -0.00229 0.00415 0.00187 -0.59920 D19 -2.64061 0.00004 -0.00184 0.00346 0.00162 -2.63899 D20 -0.00103 0.00004 0.00045 0.00019 0.00064 -0.00039 D21 3.13421 -0.00001 -0.00016 0.00011 -0.00005 3.13417 D22 -0.00040 -0.00003 -0.00055 0.00017 -0.00037 -0.00077 D23 -3.13554 0.00002 0.00007 0.00026 0.00033 -3.13520 D24 0.00173 0.00001 0.00040 -0.00048 -0.00008 0.00165 D25 3.13217 0.00004 -0.00088 0.00182 0.00095 3.13311 D26 -0.00562 -0.00010 -0.00120 -0.00178 -0.00298 -0.00860 D27 -3.11897 -0.00002 0.00160 -0.00191 -0.00031 -3.11927 D28 0.01254 0.00002 0.00096 -0.00057 0.00038 0.01292 D29 -3.14115 0.00003 0.00059 0.00045 0.00103 -3.14012 D30 0.91607 -0.00001 0.00268 0.00546 0.00814 0.92421 D31 3.03000 0.00017 0.00469 0.00467 0.00936 3.03936 D32 -1.13388 0.00025 0.00434 0.00432 0.00866 -1.12521 D33 3.04385 -0.00015 0.00271 0.00384 0.00655 3.05040 D34 -1.12541 0.00003 0.00472 0.00305 0.00777 -1.11764 D35 0.99390 0.00012 0.00437 0.00271 0.00708 1.00098 D36 -1.14849 -0.00015 0.00243 0.00422 0.00664 -1.14184 D37 0.96544 0.00003 0.00444 0.00343 0.00786 0.97330 D38 3.08475 0.00011 0.00408 0.00308 0.00717 3.09192 D39 -1.06064 0.00014 0.00298 0.00117 0.00416 -1.05648 D40 1.06812 0.00021 0.00558 -0.00042 0.00516 1.07327 D41 3.13333 0.00023 0.00475 0.00045 0.00521 3.13854 D42 3.11467 -0.00020 0.00136 0.00147 0.00283 3.11750 D43 -1.03976 -0.00014 0.00396 -0.00012 0.00383 -1.03593 D44 1.02545 -0.00012 0.00313 0.00075 0.00388 1.02934 D45 1.00302 0.00012 0.00239 0.00184 0.00423 1.00725 D46 3.13178 0.00018 0.00499 0.00024 0.00523 3.13701 D47 -1.08619 0.00020 0.00417 0.00112 0.00528 -1.08091 D48 -0.01720 0.00012 0.00801 -0.00139 0.00662 -0.01058 D49 3.13996 0.00019 0.00849 -0.00107 0.00742 -3.13581 D50 2.06014 0.00018 0.00735 -0.00059 0.00676 2.06690 D51 -1.06589 0.00024 0.00783 -0.00027 0.00756 -1.05833 D52 -2.11370 0.00004 0.00728 -0.00124 0.00604 -2.10766 D53 1.04346 0.00010 0.00776 -0.00092 0.00684 1.05030 D54 1.00264 0.00025 0.00303 -0.00264 0.00039 1.00303 D55 3.09680 0.00024 0.00305 -0.00277 0.00029 3.09709 D56 -1.09598 0.00025 0.00251 -0.00200 0.00051 -1.09547 D57 -1.13978 -0.00028 -0.00066 -0.00094 -0.00160 -1.14138 D58 0.95438 -0.00029 -0.00064 -0.00107 -0.00171 0.95267 D59 3.04478 -0.00028 -0.00118 -0.00030 -0.00148 3.04330 D60 3.08035 0.00002 0.00165 -0.00248 -0.00083 3.07952 D61 -1.10867 0.00001 0.00167 -0.00262 -0.00094 -1.10961 D62 0.98174 0.00002 0.00113 -0.00185 -0.00072 0.98102 D63 2.39647 0.00004 0.00178 -0.00455 -0.00277 2.39370 D64 -0.77585 -0.00004 -0.00126 -0.00443 -0.00569 -0.78154 D65 -1.73420 0.00001 0.00384 -0.00573 -0.00188 -1.73608 D66 1.37667 -0.00007 0.00080 -0.00561 -0.00480 1.37186 D67 0.33605 -0.00006 0.00186 -0.00451 -0.00265 0.33340 D68 -2.83626 -0.00014 -0.00118 -0.00439 -0.00557 -2.84184 D69 -0.01355 0.00006 -0.00026 0.00263 0.00237 -0.01118 D70 3.14112 0.00006 0.00013 0.00153 0.00166 -3.14040 D71 3.10729 -0.00001 -0.00016 0.00033 0.00017 3.10746 D72 -0.02122 -0.00001 0.00024 -0.00077 -0.00053 -0.02175 D73 2.84207 -0.00001 -0.00012 -0.00039 -0.00051 2.84156 D74 -0.30118 -0.00001 -0.00014 -0.00040 -0.00053 -0.30171 D75 -0.31326 -0.00000 -0.00054 0.00077 0.00023 -0.31303 D76 2.82667 -0.00000 -0.00055 0.00076 0.00021 2.82688 D77 3.12969 -0.00000 0.00015 -0.00018 -0.00003 3.12966 D78 -0.02966 0.00000 0.00050 -0.00056 -0.00006 -0.02972 D79 -0.01027 0.00000 0.00016 -0.00017 -0.00001 -0.01027 D80 3.11357 0.00000 0.00052 -0.00056 -0.00004 3.11353 D81 -3.13282 -0.00000 -0.00017 0.00017 -0.00000 -3.13282 D82 0.00099 -0.00001 -0.00052 0.00042 -0.00010 0.00089 D83 0.00715 -0.00000 -0.00019 0.00016 -0.00002 0.00713 D84 3.14096 -0.00001 -0.00054 0.00041 -0.00012 3.14083 D85 0.00653 0.00000 0.00001 0.00001 0.00002 0.00655 D86 3.13896 0.00000 0.00013 -0.00010 0.00003 3.13899 D87 -3.11752 -0.00000 -0.00035 0.00040 0.00006 -3.11746 D88 0.01491 0.00000 -0.00022 0.00029 0.00007 0.01498 D89 3.13832 0.00001 -0.00008 0.00015 0.00007 3.13839 D90 0.00043 -0.00000 -0.00016 0.00015 -0.00001 0.00042 D91 0.00586 0.00000 -0.00019 0.00025 0.00006 0.00592 D92 -3.13203 -0.00000 -0.00027 0.00026 -0.00002 -3.13205 D93 -3.14138 -0.00001 0.00005 -0.00015 -0.00010 -3.14148 D94 0.00342 -0.00000 0.00029 -0.00030 -0.00002 0.00341 D95 -0.00349 -0.00000 0.00013 -0.00016 -0.00002 -0.00352 D96 3.14131 0.00001 0.00037 -0.00031 0.00006 3.14137 D97 -0.00036 0.00000 0.00004 0.00000 0.00004 -0.00032 D98 -3.13413 0.00001 0.00039 -0.00025 0.00014 -3.13399 D99 3.13801 -0.00000 -0.00019 0.00015 -0.00005 3.13797 D100 0.00424 0.00000 0.00015 -0.00010 0.00005 0.00430 D101 -3.12612 0.00000 0.00018 -0.00020 -0.00002 -3.12614 D102 0.01503 0.00004 0.00106 -0.00078 0.00028 0.01531 D103 0.00072 -0.00006 -0.00028 -0.00051 -0.00078 -0.00006 D104 -3.14132 -0.00003 0.00061 -0.00109 -0.00048 3.14138 D105 -0.01293 0.00008 0.00127 -0.00107 0.00020 -0.01272 D106 3.12637 -0.00002 -0.00044 0.00037 -0.00008 3.12630 D107 -3.13949 0.00014 0.00173 -0.00076 0.00097 -3.13852 D108 -0.00019 0.00005 0.00002 0.00067 0.00069 0.00050 D109 3.14075 0.00002 0.00008 0.00016 0.00023 3.14098 D110 -0.00082 0.00004 0.00026 0.00018 0.00044 -0.00038 D111 -0.00040 -0.00001 -0.00081 0.00074 -0.00007 -0.00047 D112 3.14122 -0.00000 -0.00063 0.00076 0.00013 3.14135 D113 -3.14123 0.00002 0.00021 0.00005 0.00026 -3.14097 D114 0.00035 -0.00000 0.00002 0.00007 0.00010 0.00045 D115 0.00034 0.00001 0.00003 0.00003 0.00006 0.00040 D116 -3.14127 -0.00001 -0.00016 0.00005 -0.00011 -3.14138 D117 0.00021 -0.00003 -0.00028 0.00011 -0.00017 0.00004 D118 -3.14079 -0.00004 -0.00058 0.00032 -0.00026 -3.14105 D119 -3.14137 -0.00000 -0.00009 0.00009 -0.00000 -3.14137 D120 0.00082 -0.00002 -0.00039 0.00030 -0.00009 0.00073 D121 3.13905 -0.00009 -0.00143 0.00093 -0.00049 3.13856 D122 -0.00028 -0.00000 0.00026 -0.00048 -0.00022 -0.00049 D123 -0.00312 -0.00008 -0.00114 0.00073 -0.00041 -0.00353 D124 3.14073 0.00001 0.00055 -0.00069 -0.00014 3.14060 Item Value Threshold Converged? Maximum Force 0.000710 0.000002 NO RMS Force 0.000162 0.000001 NO Maximum Displacement 0.061939 0.000006 NO RMS Displacement 0.012230 0.000004 NO Predicted change in Energy=-1.601339D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980788 7.916670 6.669500 2 9 0 -1.990768 10.819820 2.822376 3 9 0 2.365949 9.378584 -0.055506 4 8 0 1.083135 8.418032 4.468510 5 7 0 1.127088 11.194428 5.091630 6 7 0 2.139624 10.915951 5.944046 7 7 0 2.711531 12.610432 4.567909 8 7 0 -0.492298 7.383118 6.489590 9 7 0 3.774554 4.263779 11.990004 10 6 0 3.061594 11.788433 5.591068 11 6 0 1.489305 12.203552 4.282042 12 6 0 -0.102220 10.427510 5.115681 13 6 0 -0.056390 9.191481 4.178887 14 6 0 -1.352689 8.340401 4.373428 15 6 0 -1.373285 7.120046 3.442266 16 6 0 -1.478929 7.878592 5.802243 17 6 0 -2.195515 7.221325 8.030696 18 6 0 -0.874990 7.010644 7.763900 19 6 0 2.988170 4.731109 11.280992 20 6 0 0.121366 6.430453 8.681510 21 6 0 -0.115056 6.371448 10.059134 22 6 0 0.818407 5.812699 10.914062 23 6 0 2.015817 5.307635 10.398523 24 6 0 2.267198 5.368261 9.025296 25 6 0 1.324536 5.926188 8.178501 26 6 0 0.068209 9.649920 2.729472 27 6 0 1.177350 9.295961 1.965473 28 6 0 1.281739 9.736462 0.658050 29 6 0 0.319089 10.527488 0.058126 30 6 0 -0.792593 10.887975 0.809036 31 6 0 -0.894396 10.447114 2.115070 32 1 0 4.018098 11.838948 6.092283 33 1 0 0.839394 12.607359 3.519290 34 1 0 0.912848 7.974948 5.322821 35 1 0 -2.208699 8.977485 4.142208 36 1 0 -2.746145 6.992341 8.930257 37 1 0 -1.029569 6.780025 10.473334 38 1 0 0.628397 5.773168 11.980167 39 1 0 3.195904 4.976545 8.627125 40 1 0 1.514162 5.967816 7.113209 41 1 0 1.952462 8.678271 2.397656 42 1 0 0.439419 10.850803 -0.968551 43 1 0 -1.581034 11.505341 0.395724 44 1 0 -0.928525 11.082510 4.840540 45 1 0 -0.241837 10.103796 6.146367 46 1 0 -0.491295 6.500437 3.612877 47 1 0 -2.264421 6.516641 3.626748 48 1 0 -1.383262 7.431062 2.396392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920241 0.000000 3 F 8.714958 5.416674 0.000000 4 O 4.648784 4.234055 4.799479 0.000000 5 N 5.487077 3.874387 5.596881 2.845801 0.000000 6 N 5.978343 5.178243 6.197528 3.087552 1.352549 7 N 7.671413 5.325861 5.651569 4.498642 2.188564 8 N 2.551397 5.244501 7.415508 2.763657 4.370674 9 N 9.342699 12.659621 13.162056 9.004134 10.130673 10 C 7.256993 5.842108 6.178600 4.066208 2.084369 11 C 6.637699 4.019484 5.250074 3.811812 1.343490 12 C 4.123690 2.996626 5.825228 2.421136 1.449117 13 C 4.047270 2.869395 4.881887 1.407346 2.499103 14 C 2.846436 2.993397 5.875505 2.438915 3.848451 15 C 3.692386 3.801825 5.596184 2.961746 5.056961 16 C 1.734695 4.218104 7.165632 2.938369 4.276805 17 C 1.718434 6.333852 9.531390 4.987065 5.955111 18 C 2.540272 6.338252 8.789422 4.083452 5.352886 19 C 8.187925 11.550342 12.267941 7.976996 9.140367 20 C 3.985021 7.619521 9.490263 4.756557 6.049311 21 C 4.699974 8.699251 10.839935 6.072828 7.034213 22 C 6.072634 9.921597 11.637949 6.957225 7.934671 23 C 6.758605 10.189941 11.224168 6.760881 7.975417 24 C 6.291703 9.291178 9.927407 5.609581 7.121643 25 C 4.977442 7.976650 8.989019 4.475667 6.109183 26 C 5.274879 2.369954 3.620682 2.360483 3.014385 27 C 6.428096 3.618480 2.346051 2.654210 3.657808 28 C 7.590673 4.070292 1.346384 4.036993 4.669713 29 C 7.836825 3.614136 2.350006 4.948239 5.141385 30 C 6.925453 2.343888 3.605840 4.796951 4.703159 31 C 5.612398 1.356917 4.059927 3.683271 3.674886 32 H 8.043746 6.916458 6.824830 4.790962 3.126444 33 H 6.820570 3.419181 5.053170 4.302429 2.133400 34 H 4.120358 4.772474 5.745267 0.977326 3.234872 35 H 2.847570 2.276762 6.221663 3.354942 4.116274 36 H 2.453664 7.247510 10.609977 6.050055 6.884368 37 H 4.423615 8.705228 11.363914 6.573012 7.287033 38 H 6.769343 10.779325 12.683672 7.976658 8.780130 39 H 7.115346 9.733474 9.770100 5.796697 7.445924 40 H 4.919298 7.364627 7.984320 3.630947 5.617302 41 H 6.570056 4.507292 2.584456 2.260949 3.777536 42 H 8.868302 4.503099 2.590868 5.991193 6.108745 43 H 7.361938 2.554694 4.506149 5.763407 5.429744 44 H 4.192782 2.295724 6.142328 3.359260 2.073914 45 H 3.543874 3.823658 6.766809 2.722601 2.043502 46 H 4.188822 4.640084 5.468511 2.624521 5.180678 47 H 3.425143 4.386256 6.571913 3.940810 5.960696 48 H 4.587740 3.469036 4.884796 3.369109 5.265842 6 7 8 9 10 6 N 0.000000 7 N 2.256568 0.000000 8 N 4.439093 6.425123 0.000000 9 N 9.136630 11.219810 7.628293 0.000000 10 C 1.317516 1.358337 5.730995 9.903289 0.000000 11 C 2.200702 1.319510 5.660089 11.299338 2.087574 12 C 2.439391 3.603110 3.362753 10.013854 3.476755 13 C 3.303341 4.416102 2.966402 9.998596 4.296539 14 C 4.614818 5.898209 2.476854 10.045880 5.732144 15 C 5.745287 6.935209 3.183006 10.378937 6.788176 16 C 4.726477 6.440019 1.300531 8.885626 5.995649 17 C 6.066119 8.069230 2.302635 7.750156 7.378852 18 C 5.258439 7.378016 1.381685 6.857367 6.560881 19 C 8.213117 10.354987 6.488786 1.157366 9.065675 20 C 5.629100 7.862748 2.467522 5.383901 6.848630 21 C 6.532231 8.778842 3.729266 4.826965 7.707039 22 C 7.244988 9.490351 4.874435 3.506510 8.311171 23 C 7.163163 9.370748 5.087045 2.591448 8.136708 24 C 6.347223 8.515561 4.254912 3.504497 7.324179 25 C 5.527649 7.722646 2.876796 4.826359 6.639135 26 C 4.028285 4.373972 4.426178 11.336003 4.660721 27 C 4.402202 4.484652 5.187902 11.513451 4.786202 28 C 5.483514 5.058756 6.533935 12.828779 5.631442 29 C 6.173274 5.513671 7.204801 13.912010 6.302758 30 C 5.913291 5.419859 6.681535 13.775082 6.207529 31 C 4.907763 4.868169 5.355948 12.551775 5.434294 32 H 2.098228 2.150819 6.352633 9.603417 1.081050 33 H 3.229690 2.145812 6.155387 12.246775 3.146598 34 H 3.246598 5.029201 1.919909 8.149446 4.385400 35 H 5.090401 6.130921 3.316360 10.936464 6.146268 36 H 6.941391 8.965448 3.345054 7.702378 8.239085 37 H 6.903920 9.102940 4.064800 5.631286 8.102981 38 H 8.072594 10.297048 5.830466 3.489506 9.106287 39 H 6.602362 8.659566 4.895251 3.485948 7.459055 40 H 5.122713 7.213640 2.533350 5.638816 6.212170 41 H 4.197514 4.555005 4.939454 10.715452 4.593600 42 H 7.118915 6.237882 8.277489 14.914294 7.126258 43 H 6.706307 6.087237 7.437289 14.681617 6.973215 44 H 3.264813 3.957131 4.073716 10.942070 4.121004 45 H 2.524259 4.182958 2.753657 9.186147 3.749536 46 H 5.643833 6.964354 3.009087 9.663145 6.670770 47 H 6.642245 7.923394 3.476646 10.558819 7.747050 48 H 6.094344 6.950445 4.189318 11.343375 6.996384 11 12 13 14 15 11 C 0.000000 12 C 2.526308 0.000000 13 C 3.387092 1.551596 0.000000 14 C 4.796793 2.543744 1.562873 0.000000 15 C 5.894207 3.918576 2.562745 1.535172 0.000000 16 C 5.461383 2.977193 2.526376 1.506889 2.481137 17 C 7.242437 4.812360 4.826365 3.916414 4.662619 18 C 6.684274 4.391492 4.275333 3.673112 4.351642 19 C 10.347430 8.944861 8.922116 8.921014 9.283046 20 C 7.386153 5.361118 5.284740 4.937642 5.491739 21 C 8.364341 6.394492 6.521758 6.142944 6.776908 22 C 9.234544 7.467613 7.585777 7.340492 7.895594 23 C 9.232672 7.655561 7.619853 7.539646 7.947349 24 C 8.356122 6.818741 6.595737 6.601293 6.891451 25 C 7.390186 5.628357 5.344718 5.241617 5.579916 26 C 3.309233 2.515489 1.525285 2.537002 2.997706 27 C 3.730670 3.583505 2.536184 3.621110 3.663503 28 C 4.388956 4.718407 3.805771 4.763741 4.652595 29 C 4.692554 5.076058 4.348169 5.118596 5.091875 30 C 4.358850 4.385868 3.843955 4.416870 4.633400 31 C 3.669179 3.103481 2.556993 3.122251 3.613885 32 H 3.131246 4.463511 5.222224 6.636237 7.639217 33 H 1.080387 2.861266 3.592454 4.872547 5.917135 34 H 4.392791 2.662392 1.930792 2.483458 3.081193 35 H 4.909409 2.736325 2.163232 1.091830 2.153582 36 H 8.167109 5.774228 5.886129 4.952139 5.658543 37 H 8.607640 6.547409 6.810452 6.304604 7.047672 38 H 10.067380 8.325735 8.544809 8.269091 8.872236 39 H 8.603595 7.274673 6.937572 7.078076 7.235665 40 H 6.848397 5.147007 4.633454 4.621082 4.810490 41 H 4.024056 3.830041 2.733433 3.865469 3.818359 42 H 5.522764 6.122944 5.430958 6.168510 6.054730 43 H 5.001794 5.062273 4.689436 5.088331 5.343724 44 H 2.722969 1.089729 2.185039 2.813764 4.225411 45 H 3.298717 1.089310 2.176623 2.736214 4.182714 46 H 6.074215 4.222760 2.784102 2.169310 1.091297 47 H 6.845497 4.710300 3.512126 2.171379 1.091905 48 H 5.880815 4.244326 2.834952 2.176352 1.091184 16 17 18 19 20 16 C 0.000000 17 C 2.431358 0.000000 18 C 2.228492 1.363581 0.000000 19 C 7.738108 6.605769 5.700019 0.000000 20 C 3.598365 2.533175 1.473552 4.226540 0.000000 21 C 4.717283 3.027401 2.500834 3.716673 1.399008 22 C 5.972969 4.402471 3.771761 2.452009 2.419044 23 C 6.320511 5.196550 4.265940 1.434086 2.792454 24 C 5.542861 4.933445 3.763228 2.452331 2.418891 25 C 4.161479 3.753663 2.487138 3.717706 1.398185 26 C 3.869516 6.255037 5.762019 10.288312 6.767167 27 C 4.877043 7.243428 6.561747 10.530709 7.377763 28 C 6.126638 8.530716 7.910415 11.866439 8.755117 29 C 6.576047 8.989762 8.554120 12.910257 9.549217 30 C 5.870227 8.219787 7.963079 12.722541 9.092892 31 C 4.531471 6.862453 6.612033 11.478726 7.764243 32 H 6.781287 7.980531 7.074541 8.860295 7.151254 33 H 5.740012 7.653288 7.230425 11.264838 8.081970 34 H 2.441256 4.190759 3.175707 7.094311 3.780569 35 H 2.120341 4.266686 4.331732 9.798030 5.702792 36 H 3.489377 1.079277 2.204983 6.597083 2.932613 37 H 4.819530 2.742381 2.723621 4.581768 2.158121 38 H 6.858599 5.066553 4.644182 2.672687 3.401506 39 H 6.185135 5.870448 4.631942 2.673276 3.401409 40 H 3.785273 4.021787 2.686808 4.590485 2.147901 41 H 4.899504 7.145596 6.290631 9.775809 6.920435 42 H 7.639225 10.054971 9.629652 13.928320 10.619055 43 H 6.511081 8.776285 8.659724 13.610911 9.864426 44 H 3.390119 5.166344 5.012883 9.856988 6.123476 45 H 2.569115 3.959317 3.547518 8.103277 4.477982 46 H 2.769125 4.789694 4.199824 8.604486 5.106005 47 H 2.684154 4.460503 4.392105 9.453322 5.590173 48 H 3.436460 5.696414 5.407887 10.263298 6.539712 21 22 23 24 25 21 C 0.000000 22 C 1.383638 0.000000 23 C 2.405723 1.398092 0.000000 24 C 2.783942 2.421561 1.397361 0.000000 25 C 2.409867 2.784303 2.406028 1.384541 0.000000 26 C 8.031557 9.070533 9.025683 7.924996 6.718367 27 C 8.702323 9.609328 9.366221 8.152036 7.069565 28 C 10.082397 10.990741 10.725213 9.490159 8.430730 29 C 10.838880 11.846092 11.706817 10.527246 9.387406 30 C 10.316123 11.422141 11.444896 10.360333 9.132940 31 C 8.962509 10.091271 10.173454 9.140112 7.882109 32 H 7.919118 8.354834 8.075325 7.316967 6.824098 33 H 9.086645 10.042435 10.099197 9.206480 8.159759 34 H 5.104945 5.995517 5.838994 4.726246 3.538618 35 H 6.795939 8.064567 8.393796 7.543521 6.171372 36 H 2.929591 4.246536 5.260259 5.270700 4.274608 37 H 1.083897 2.131894 3.383475 3.867630 3.396632 38 H 2.145001 1.083626 2.154820 3.403068 3.867905 39 H 3.867668 3.403194 2.154084 1.083733 2.145949 40 H 3.390537 3.867120 3.388330 2.140702 1.082838 41 H 8.264037 9.056863 8.682113 7.414907 6.433229 42 H 11.915616 12.912112 12.744494 11.544524 10.426113 43 H 11.040264 12.198316 12.304669 11.266861 10.007043 44 H 7.077398 8.228630 8.538706 7.770294 6.542624 45 H 5.408904 6.501427 6.795660 6.083485 4.902603 46 H 6.458515 7.449537 7.331669 6.179433 4.946911 47 H 6.783542 7.943822 8.101794 7.141336 5.826466 48 H 7.838925 8.945231 8.949681 7.843684 6.559696 26 27 28 29 30 26 C 0.000000 27 C 1.392543 0.000000 28 C 2.402277 1.383580 0.000000 29 C 2.822970 2.427189 1.382869 0.000000 30 C 2.441688 2.784337 2.377316 1.389120 0.000000 31 C 1.392701 2.374797 2.713576 2.389566 1.382190 32 H 5.630450 5.618469 6.437313 7.198170 7.208315 33 H 3.156736 3.673408 4.077305 4.071393 3.600714 34 H 3.200688 3.617571 4.999910 5.880903 5.636357 35 H 2.762662 4.037936 4.989846 5.046974 4.094553 36 H 7.309791 8.319176 9.601222 10.030336 9.216647 37 H 8.331195 9.142435 10.508210 11.150736 10.503813 38 H 10.045813 10.630405 12.013529 12.838781 12.368292 39 H 8.148939 8.192039 9.477710 10.607392 10.581854 40 H 5.904729 6.139151 7.478356 8.484870 8.322962 41 H 2.145836 1.081259 2.143797 3.400134 3.865466 42 H 3.905803 3.401555 2.144083 1.083087 2.163111 43 H 3.407194 3.867060 3.375384 2.163478 1.083331 44 H 2.739051 3.986537 4.918368 4.973538 4.038484 45 H 3.460823 4.488492 5.707700 6.128689 5.422672 46 H 3.318538 3.648735 4.727210 5.432322 5.215631 47 H 4.007955 4.725488 5.635216 5.957893 5.405030 48 H 2.672273 3.196916 3.929240 4.237139 3.849525 31 32 33 34 35 31 C 0.000000 32 H 6.472095 0.000000 33 H 3.105563 4.161119 0.000000 34 H 4.434794 5.016487 4.971655 0.000000 35 H 2.827807 7.124869 4.780678 3.484679 0.000000 36 H 7.862011 8.791967 8.582720 5.231381 5.211052 37 H 9.128329 8.382437 9.263345 5.632816 6.804582 38 H 11.022015 9.107740 10.878287 7.017764 8.930306 39 H 9.437400 7.361657 9.480107 5.012104 8.082805 40 H 7.130685 6.463914 7.579915 2.756021 5.634240 41 H 3.363518 5.282708 4.234940 3.183088 4.521974 42 H 3.383895 7.977390 4.835927 6.933689 6.053240 43 H 2.132479 7.994520 4.102387 6.554343 4.562911 44 H 2.798764 5.158308 2.682611 3.644200 2.560789 45 H 4.098177 4.600078 3.786610 2.558031 3.025521 46 H 4.240540 7.414970 6.250919 2.658892 3.060300 47 H 4.428404 8.595107 6.836817 3.885661 2.514868 48 H 3.068339 7.890739 5.744141 3.759245 2.473994 36 37 38 39 40 36 H 0.000000 37 H 2.317930 0.000000 38 H 4.709126 2.456249 0.000000 39 H 6.281980 4.951328 4.297626 0.000000 40 H 4.743578 4.291933 4.950731 2.470387 0.000000 41 H 8.221566 8.815465 10.100361 7.352225 5.456659 42 H 11.091527 12.232984 13.909975 11.583700 9.503341 43 H 9.724346 11.144099 13.112540 11.541242 9.239537 44 H 6.062921 7.088720 9.032574 8.284440 6.106705 45 H 4.868548 5.512769 7.317437 6.652889 4.596156 46 H 5.796624 6.887218 8.473144 6.407836 4.069136 47 H 5.346547 6.962038 8.871345 7.562461 5.170524 48 H 6.688896 8.110854 9.931975 8.112672 5.725777 41 42 43 44 45 41 H 0.000000 42 H 4.282586 0.000000 43 H 4.948297 2.524262 0.000000 44 H 4.477514 5.972479 4.512310 0.000000 45 H 4.571641 7.186389 6.068580 1.770481 0.000000 46 H 3.491658 6.386032 6.048692 4.763793 4.411915 47 H 4.895448 6.871134 5.982780 4.909691 4.827733 48 H 3.561261 5.132216 4.543296 4.417434 4.744331 46 47 48 46 H 0.000000 47 H 1.773254 0.000000 48 H 1.772429 1.768158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299123 0.0725139 0.0654811 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.6544612276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.008268 0.001791 -0.001760 Rot= 1.000000 -0.000036 -0.000074 0.000195 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2018. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2018. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2451 1407. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817274 A.U. after 9 cycles NFock= 9 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 0.000101217 0.000118637 0.000107860 2 9 -0.000007863 0.000037470 -0.000005096 3 9 -0.000038352 0.000016024 0.000028377 4 8 -0.000019751 0.000021142 0.000001319 5 7 0.000005862 -0.000152721 -0.000029183 6 7 -0.000003779 0.000072726 -0.000108166 7 7 -0.000041281 -0.000041189 0.000033288 8 7 0.000137376 0.000001189 0.000018892 9 7 -0.000014764 0.000040419 0.000159834 10 6 0.000158372 0.000008442 0.000079376 11 6 -0.000033790 0.000111936 -0.000024789 12 6 -0.000036046 0.000160782 0.000064042 13 6 0.000134937 -0.000099041 0.000096321 14 6 -0.000079273 -0.000053662 0.000001890 15 6 0.000009321 0.000000975 -0.000028131 16 6 -0.000179921 -0.000081311 -0.000037752 17 6 -0.000048704 -0.000125791 0.000023538 18 6 -0.000053444 0.000120813 -0.000026696 19 6 0.000036309 -0.000086588 -0.000348015 20 6 -0.000053067 0.000027654 0.000011167 21 6 -0.000032918 -0.000000697 0.000129768 22 6 -0.000121538 0.000059144 0.000031319 23 6 -0.000024329 0.000045111 0.000128122 24 6 0.000059957 -0.000010640 -0.000087817 25 6 0.000124687 -0.000057535 -0.000026719 26 6 0.000047961 0.000047096 0.000007810 27 6 -0.000020314 0.000007781 0.000011919 28 6 0.000091268 -0.000041010 -0.000095806 29 6 -0.000058539 0.000035393 0.000060949 30 6 -0.000014397 0.000014332 -0.000003376 31 6 0.000016873 -0.000048652 -0.000090624 32 1 0.000009752 -0.000005428 0.000012329 33 1 -0.000003728 -0.000036673 0.000007020 34 1 -0.000043957 0.000012489 -0.000063477 35 1 0.000018261 -0.000084938 0.000011776 36 1 -0.000016698 -0.000021823 0.000003997 37 1 0.000010430 -0.000013861 0.000012266 38 1 -0.000033731 0.000012211 0.000007400 39 1 0.000015779 -0.000005640 -0.000033474 40 1 0.000020183 -0.000012565 0.000006202 41 1 -0.000009955 -0.000005809 0.000007699 42 1 0.000004543 -0.000000123 -0.000009944 43 1 0.000005245 0.000000261 -0.000002359 44 1 0.000004606 -0.000056081 0.000027650 45 1 -0.000047535 0.000026568 -0.000037712 46 1 -0.000000976 0.000006864 0.000008233 47 1 0.000028906 0.000032034 -0.000005462 48 1 -0.000003197 0.000004284 -0.000035766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348015 RMS 0.000066237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311479 RMS 0.000043310 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= -1.48D-05 DEPred=-1.60D-05 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 3.58D-02 DXNew= 3.3966D-01 1.0743D-01 Trust test= 9.25D-01 RLast= 3.58D-02 DXMaxT set to 2.02D-01 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00251 0.00302 0.00504 0.00739 0.00814 Eigenvalues --- 0.01081 0.01116 0.01282 0.01490 0.01597 Eigenvalues --- 0.01657 0.01792 0.01811 0.01993 0.02069 Eigenvalues --- 0.02126 0.02135 0.02177 0.02183 0.02211 Eigenvalues --- 0.02213 0.02214 0.02228 0.02238 0.02242 Eigenvalues --- 0.02245 0.02261 0.02263 0.02274 0.02283 Eigenvalues --- 0.02297 0.02302 0.02387 0.02458 0.02501 Eigenvalues --- 0.02559 0.02872 0.03516 0.04431 0.04734 Eigenvalues --- 0.05104 0.05400 0.05488 0.05583 0.05613 Eigenvalues --- 0.05880 0.06870 0.08029 0.09572 0.12718 Eigenvalues --- 0.15674 0.15921 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16015 0.16063 0.16351 0.17578 Eigenvalues --- 0.18517 0.18985 0.20786 0.21901 0.22017 Eigenvalues --- 0.22368 0.22870 0.23035 0.23549 0.23663 Eigenvalues --- 0.23789 0.24107 0.24556 0.24898 0.24992 Eigenvalues --- 0.24999 0.24999 0.25155 0.25186 0.25315 Eigenvalues --- 0.26424 0.27754 0.28971 0.29508 0.29967 Eigenvalues --- 0.30610 0.32032 0.33023 0.34565 0.34644 Eigenvalues --- 0.34702 0.34713 0.34933 0.35002 0.35311 Eigenvalues --- 0.35465 0.35531 0.35537 0.35577 0.35619 Eigenvalues --- 0.35649 0.35831 0.35920 0.36038 0.36132 Eigenvalues --- 0.38190 0.39974 0.40368 0.42174 0.42795 Eigenvalues --- 0.43400 0.43435 0.43942 0.46064 0.46727 Eigenvalues --- 0.46949 0.47085 0.47205 0.47299 0.47440 Eigenvalues --- 0.48209 0.48549 0.48623 0.50436 0.52215 Eigenvalues --- 0.52530 0.53304 0.54074 0.55956 0.60074 Eigenvalues --- 0.64007 0.65026 1.29884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-6.87940492D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20155 -0.19975 0.17177 -0.07154 -0.03849 RFO-DIIS coefs: -0.04266 -0.02088 Iteration 1 RMS(Cart)= 0.00495667 RMS(Int)= 0.00000989 Iteration 2 RMS(Cart)= 0.00001210 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27810 0.00002 -0.00026 0.00005 -0.00022 3.27788 R2 3.24737 -0.00003 0.00004 0.00003 0.00006 3.24743 R3 2.56420 0.00001 0.00000 0.00015 0.00016 2.56436 R4 2.54430 -0.00005 0.00007 -0.00033 -0.00026 2.54403 R5 2.65950 -0.00008 0.00006 -0.00053 -0.00047 2.65903 R6 1.84688 -0.00005 0.00018 -0.00025 -0.00006 1.84682 R7 2.55595 0.00002 -0.00010 0.00013 0.00003 2.55598 R8 2.53883 0.00003 -0.00001 0.00009 0.00008 2.53891 R9 2.73843 0.00005 -0.00003 -0.00025 -0.00028 2.73816 R10 2.48974 0.00002 0.00003 0.00005 0.00008 2.48983 R11 2.56689 0.00002 -0.00005 -0.00004 -0.00010 2.56679 R12 2.49351 0.00005 -0.00006 0.00002 -0.00004 2.49348 R13 2.45765 0.00006 0.00008 0.00003 0.00011 2.45776 R14 2.61101 0.00003 -0.00004 0.00000 -0.00004 2.61096 R15 2.18710 0.00007 -0.00003 -0.00002 -0.00005 2.18705 R16 2.04289 0.00001 -0.00002 0.00007 0.00004 2.04293 R17 2.04164 -0.00002 0.00001 0.00002 0.00004 2.04167 R18 2.93209 0.00008 -0.00015 0.00011 -0.00004 2.93206 R19 2.05929 -0.00004 0.00009 -0.00006 0.00003 2.05932 R20 2.05850 -0.00004 0.00005 0.00000 0.00005 2.05855 R21 2.95340 0.00012 0.00009 0.00010 0.00020 2.95360 R22 2.88237 0.00011 -0.00014 0.00037 0.00024 2.88261 R23 2.90105 0.00000 0.00004 -0.00003 0.00001 2.90107 R24 2.84761 0.00008 0.00004 0.00016 0.00020 2.84781 R25 2.06326 -0.00007 0.00000 -0.00002 -0.00002 2.06324 R26 2.06225 -0.00000 0.00001 -0.00002 -0.00001 2.06224 R27 2.06340 -0.00004 0.00004 -0.00007 -0.00003 2.06337 R28 2.06204 0.00004 -0.00003 0.00009 0.00007 2.06210 R29 2.57679 -0.00001 -0.00000 -0.00000 -0.00001 2.57679 R30 2.03954 0.00002 -0.00002 0.00003 0.00002 2.03955 R31 2.78461 -0.00001 -0.00000 -0.00006 -0.00006 2.78454 R32 2.71003 -0.00008 0.00008 -0.00008 0.00001 2.71004 R33 2.64374 0.00009 -0.00007 0.00009 0.00002 2.64376 R34 2.64219 0.00014 -0.00011 0.00016 0.00006 2.64224 R35 2.61470 -0.00008 0.00004 -0.00016 -0.00012 2.61458 R36 2.04827 -0.00001 0.00001 0.00002 0.00003 2.04830 R37 2.64201 0.00015 -0.00010 0.00021 0.00011 2.64212 R38 2.04776 0.00001 -0.00001 0.00005 0.00005 2.04780 R39 2.64063 0.00006 -0.00005 0.00005 0.00000 2.64063 R40 2.61640 -0.00008 0.00005 -0.00016 -0.00010 2.61630 R41 2.04796 0.00003 -0.00002 0.00008 0.00006 2.04802 R42 2.04627 -0.00000 0.00001 0.00001 0.00002 2.04628 R43 2.63152 0.00001 -0.00006 0.00000 -0.00005 2.63147 R44 2.63182 0.00005 0.00003 0.00007 0.00009 2.63192 R45 2.61459 0.00005 -0.00003 0.00015 0.00012 2.61471 R46 2.04328 -0.00000 0.00001 -0.00003 -0.00002 2.04326 R47 2.61324 0.00003 -0.00006 0.00005 -0.00001 2.61324 R48 2.62506 -0.00004 0.00006 -0.00004 0.00002 2.62508 R49 2.04674 0.00001 -0.00002 0.00001 -0.00000 2.04673 R50 2.61196 -0.00002 -0.00001 -0.00009 -0.00010 2.61186 R51 2.04720 -0.00000 0.00001 0.00001 0.00002 2.04722 A1 1.56230 0.00006 0.00004 0.00022 0.00025 1.56255 A2 1.86290 -0.00008 0.00024 -0.00058 -0.00034 1.86256 A3 1.90985 -0.00006 0.00018 -0.00051 -0.00033 1.90951 A4 2.11255 0.00006 0.00021 0.00053 0.00073 2.11328 A5 2.26040 -0.00000 -0.00036 0.00002 -0.00035 2.26005 A6 1.79125 0.00011 -0.00033 0.00093 0.00060 1.79185 A7 1.78779 0.00007 -0.00024 0.00076 0.00052 1.78831 A8 1.96062 -0.00004 0.00013 -0.00007 0.00006 1.96067 A9 2.00667 -0.00011 0.00035 -0.00104 -0.00068 2.00598 A10 2.12456 0.00005 -0.00020 0.00050 0.00030 2.12485 A11 2.15194 0.00006 -0.00015 0.00054 0.00038 2.15232 A12 1.92921 -0.00001 0.00004 -0.00013 -0.00010 1.92912 A13 2.14598 -0.00002 0.00013 -0.00014 -0.00001 2.14597 A14 2.20794 0.00004 -0.00017 0.00029 0.00012 2.20806 A15 1.96765 -0.00006 0.00026 -0.00039 -0.00013 1.96752 A16 1.89753 0.00004 -0.00036 0.00022 -0.00014 1.89739 A17 1.85637 0.00004 0.00006 0.00050 0.00056 1.85693 A18 1.92706 0.00001 -0.00006 -0.00030 -0.00036 1.92670 A19 1.91593 0.00000 -0.00003 0.00018 0.00015 1.91608 A20 1.89688 -0.00003 0.00014 -0.00019 -0.00005 1.89683 A21 1.91503 0.00001 0.00005 0.00022 0.00027 1.91529 A22 1.92484 -0.00004 0.00047 -0.00048 -0.00001 1.92483 A23 1.86983 -0.00000 -0.00030 0.00010 -0.00020 1.86963 A24 1.91150 0.00004 -0.00004 0.00026 0.00022 1.91172 A25 1.91422 -0.00003 -0.00017 -0.00007 -0.00024 1.91398 A26 1.92806 0.00002 -0.00002 -0.00003 -0.00005 1.92801 A27 1.94821 -0.00009 0.00019 -0.00053 -0.00035 1.94786 A28 1.93307 -0.00001 0.00052 -0.00013 0.00038 1.93346 A29 1.88197 0.00005 -0.00028 0.00019 -0.00009 1.88188 A30 1.90751 0.00009 -0.00022 0.00022 -0.00001 1.90750 A31 1.90167 -0.00001 -0.00006 -0.00002 -0.00008 1.90160 A32 1.89014 -0.00003 -0.00016 0.00030 0.00015 1.89029 A33 1.92375 -0.00001 -0.00001 -0.00032 -0.00033 1.92342 A34 1.92598 -0.00001 0.00004 0.00007 0.00011 1.92609 A35 1.93362 0.00002 0.00004 0.00014 0.00018 1.93380 A36 1.89592 0.00001 -0.00005 0.00009 0.00004 1.89596 A37 1.89554 0.00000 -0.00004 -0.00006 -0.00011 1.89543 A38 1.88808 -0.00000 0.00002 0.00009 0.00011 1.88819 A39 1.98334 -0.00004 -0.00006 -0.00013 -0.00019 1.98315 A40 2.14105 0.00009 0.00021 0.00054 0.00074 2.14180 A41 2.15836 -0.00005 -0.00015 -0.00035 -0.00051 2.15785 A42 1.92845 -0.00006 0.00004 -0.00033 -0.00028 1.92816 A43 2.10939 0.00003 -0.00008 0.00022 0.00014 2.10953 A44 2.24513 0.00004 0.00003 0.00013 0.00017 2.24529 A45 1.99000 0.00008 -0.00015 0.00030 0.00015 1.99015 A46 2.08655 -0.00005 0.00007 -0.00021 -0.00013 2.08641 A47 2.20657 -0.00003 0.00008 -0.00010 -0.00002 2.20655 A48 2.11244 -0.00001 0.00000 -0.00001 -0.00001 2.11243 A49 2.09419 -0.00004 0.00006 -0.00015 -0.00009 2.09411 A50 2.07655 0.00005 -0.00006 0.00016 0.00010 2.07665 A51 2.10768 -0.00004 0.00005 -0.00012 -0.00008 2.10760 A52 2.09784 0.00004 -0.00006 0.00010 0.00004 2.09788 A53 2.07752 0.00000 0.00001 0.00003 0.00004 2.07756 A54 2.08961 -0.00003 0.00004 -0.00001 0.00003 2.08964 A55 2.09940 -0.00002 0.00004 -0.00004 0.00000 2.09941 A56 2.09414 0.00005 -0.00009 0.00005 -0.00004 2.09411 A57 2.09327 0.00003 0.00003 0.00012 0.00015 2.09342 A58 2.09462 -0.00011 0.00009 -0.00022 -0.00013 2.09448 A59 2.09529 0.00008 -0.00012 0.00010 -0.00002 2.09528 A60 2.08983 -0.00006 0.00009 -0.00006 0.00003 2.08986 A61 2.09387 0.00005 -0.00010 0.00006 -0.00004 2.09383 A62 2.09948 0.00000 0.00001 0.00001 0.00001 2.09949 A63 2.10736 -0.00000 -0.00001 -0.00006 -0.00006 2.10730 A64 2.08376 0.00003 -0.00001 0.00007 0.00007 2.08382 A65 2.09204 -0.00002 0.00001 -0.00002 -0.00000 2.09204 A66 2.10600 -0.00002 -0.00015 0.00009 -0.00005 2.10594 A67 2.13506 0.00006 0.00007 0.00001 0.00008 2.13514 A68 2.04202 -0.00004 0.00007 -0.00009 -0.00002 2.04200 A69 2.09163 0.00002 -0.00005 0.00008 0.00003 2.09166 A70 2.09080 -0.00002 0.00001 -0.00023 -0.00022 2.09058 A71 2.10075 0.00000 0.00004 0.00015 0.00019 2.10095 A72 2.06796 0.00001 -0.00004 0.00015 0.00011 2.06807 A73 2.07453 0.00002 -0.00003 0.00000 -0.00003 2.07450 A74 2.14069 -0.00003 0.00007 -0.00015 -0.00008 2.14061 A75 2.06125 0.00002 -0.00005 0.00012 0.00007 2.06132 A76 2.09977 -0.00002 0.00006 -0.00019 -0.00013 2.09964 A77 2.12217 -0.00001 -0.00001 0.00007 0.00006 2.12222 A78 2.07939 -0.00001 0.00003 -0.00006 -0.00003 2.07937 A79 2.12244 -0.00000 -0.00001 0.00009 0.00008 2.12252 A80 2.08135 0.00001 -0.00002 -0.00003 -0.00005 2.08130 A81 2.07799 0.00002 0.00003 -0.00000 0.00003 2.07802 A82 2.05380 -0.00005 0.00003 -0.00010 -0.00007 2.05374 A83 2.15139 0.00004 -0.00007 0.00010 0.00003 2.15142 A84 3.14492 -0.00031 0.00245 -0.01379 -0.01135 3.13357 A85 3.14319 -0.00009 -0.00036 -0.00298 -0.00335 3.13985 D1 0.00196 -0.00008 0.00014 -0.00207 -0.00193 0.00003 D2 3.11299 -0.00003 -0.00048 0.00019 -0.00029 3.11270 D3 0.00524 0.00008 -0.00006 0.00209 0.00203 0.00728 D4 -3.11547 0.00003 -0.00004 0.00106 0.00102 -3.11445 D5 1.26785 0.00004 0.00214 -0.00044 0.00170 1.26955 D6 -0.83925 0.00001 0.00186 -0.00059 0.00126 -0.83799 D7 -2.93838 0.00002 0.00179 -0.00035 0.00145 -2.93693 D8 0.00141 0.00000 -0.00010 -0.00026 -0.00036 0.00105 D9 3.11566 0.00001 0.00066 0.00083 0.00150 3.11716 D10 -0.00203 -0.00000 0.00006 0.00025 0.00031 -0.00172 D11 -3.13392 -0.00000 -0.00007 -0.00061 -0.00068 -3.13460 D12 -3.11325 -0.00002 -0.00080 -0.00097 -0.00177 -3.11503 D13 0.03804 -0.00002 -0.00093 -0.00184 -0.00276 0.03528 D14 -1.56457 0.00002 0.00068 0.00049 0.00117 -1.56339 D15 2.57582 0.00001 0.00085 0.00097 0.00182 2.57765 D16 0.53602 0.00001 0.00084 0.00082 0.00165 0.53768 D17 1.54360 0.00003 0.00162 0.00183 0.00345 1.54705 D18 -0.59920 0.00003 0.00179 0.00231 0.00410 -0.59510 D19 -2.63899 0.00002 0.00178 0.00215 0.00393 -2.63506 D20 -0.00039 0.00000 0.00011 0.00020 0.00031 -0.00009 D21 3.13417 -0.00000 0.00007 -0.00005 0.00003 3.13419 D22 -0.00077 -0.00000 -0.00008 -0.00005 -0.00013 -0.00090 D23 -3.13520 0.00000 -0.00004 0.00020 0.00015 -3.13505 D24 0.00165 0.00000 0.00001 -0.00012 -0.00011 0.00154 D25 3.13311 0.00000 0.00014 0.00078 0.00092 3.13403 D26 -0.00860 0.00005 -0.00018 0.00145 0.00127 -0.00733 D27 -3.11927 0.00001 0.00044 -0.00086 -0.00042 -3.11969 D28 0.01292 0.00001 0.00014 0.00022 0.00036 0.01328 D29 -3.14012 -0.00001 0.00012 -0.00049 -0.00037 -3.14050 D30 0.92421 0.00000 0.00040 0.00222 0.00262 0.92683 D31 3.03936 -0.00002 0.00099 0.00193 0.00292 3.04227 D32 -1.12521 0.00001 0.00083 0.00201 0.00284 -1.12237 D33 3.05040 0.00002 0.00007 0.00202 0.00209 3.05249 D34 -1.11764 0.00000 0.00066 0.00173 0.00238 -1.11525 D35 1.00098 0.00003 0.00050 0.00181 0.00231 1.00329 D36 -1.14184 -0.00001 0.00018 0.00171 0.00190 -1.13995 D37 0.97330 -0.00003 0.00077 0.00142 0.00220 0.97550 D38 3.09192 0.00000 0.00061 0.00150 0.00212 3.09404 D39 -1.05648 -0.00001 0.00160 -0.00009 0.00151 -1.05497 D40 1.07327 0.00004 0.00180 -0.00028 0.00153 1.07480 D41 3.13854 0.00002 0.00174 0.00013 0.00187 3.14041 D42 3.11750 -0.00003 0.00126 -0.00022 0.00104 3.11854 D43 -1.03593 0.00002 0.00147 -0.00041 0.00106 -1.03487 D44 1.02934 0.00001 0.00140 -0.00000 0.00140 1.03074 D45 1.00725 -0.00003 0.00151 -0.00028 0.00123 1.00848 D46 3.13701 0.00002 0.00171 -0.00047 0.00125 3.13825 D47 -1.08091 0.00000 0.00165 -0.00006 0.00159 -1.07932 D48 -0.01058 -0.00000 0.00382 -0.00098 0.00284 -0.00774 D49 -3.13581 -0.00001 0.00460 -0.00178 0.00281 -3.13300 D50 2.06690 -0.00000 0.00361 -0.00069 0.00292 2.06981 D51 -1.05833 -0.00001 0.00439 -0.00150 0.00289 -1.05544 D52 -2.10766 0.00004 0.00344 -0.00044 0.00300 -2.10466 D53 1.05030 0.00003 0.00422 -0.00125 0.00297 1.05327 D54 1.00303 -0.00000 0.00001 -0.00031 -0.00030 1.00273 D55 3.09709 -0.00000 -0.00003 -0.00037 -0.00040 3.09669 D56 -1.09547 -0.00000 0.00005 -0.00012 -0.00007 -1.09553 D57 -1.14138 0.00001 -0.00062 0.00007 -0.00055 -1.14193 D58 0.95267 0.00000 -0.00065 0.00001 -0.00064 0.95203 D59 3.04330 0.00000 -0.00058 0.00026 -0.00031 3.04299 D60 3.07952 0.00001 -0.00026 -0.00041 -0.00067 3.07885 D61 -1.10961 0.00000 -0.00030 -0.00047 -0.00077 -1.11038 D62 0.98102 0.00000 -0.00023 -0.00021 -0.00044 0.98058 D63 2.39370 -0.00000 -0.00110 -0.00386 -0.00496 2.38873 D64 -0.78154 0.00005 -0.00178 -0.00136 -0.00315 -0.78469 D65 -1.73608 -0.00005 -0.00067 -0.00448 -0.00515 -1.74123 D66 1.37186 -0.00001 -0.00136 -0.00198 -0.00334 1.36853 D67 0.33340 -0.00004 -0.00096 -0.00421 -0.00517 0.32824 D68 -2.84184 0.00001 -0.00164 -0.00171 -0.00335 -2.84519 D69 -0.01118 -0.00007 -0.00003 -0.00177 -0.00180 -0.01298 D70 -3.14040 -0.00005 -0.00001 -0.00099 -0.00100 -3.14140 D71 3.10746 -0.00002 -0.00005 -0.00064 -0.00069 3.10678 D72 -0.02175 0.00001 -0.00003 0.00014 0.00011 -0.02164 D73 2.84156 0.00002 0.00004 0.00085 0.00088 2.84244 D74 -0.30171 0.00002 0.00005 0.00079 0.00084 -0.30087 D75 -0.31303 -0.00001 0.00001 0.00003 0.00005 -0.31298 D76 2.82688 -0.00001 0.00002 -0.00002 0.00000 2.82688 D77 3.12966 -0.00000 0.00006 -0.00016 -0.00010 3.12956 D78 -0.02972 0.00000 0.00000 -0.00014 -0.00014 -0.02987 D79 -0.01027 -0.00000 0.00005 -0.00010 -0.00005 -0.01032 D80 3.11353 0.00000 -0.00001 -0.00009 -0.00010 3.11344 D81 -3.13282 0.00000 -0.00005 0.00012 0.00007 -3.13275 D82 0.00089 -0.00000 -0.00003 0.00016 0.00013 0.00102 D83 0.00713 -0.00000 -0.00004 0.00006 0.00003 0.00715 D84 3.14083 -0.00000 -0.00002 0.00011 0.00009 3.14092 D85 0.00655 -0.00000 -0.00003 0.00002 -0.00002 0.00653 D86 3.13899 0.00000 -0.00004 0.00011 0.00006 3.13905 D87 -3.11746 -0.00000 0.00003 0.00000 0.00003 -3.11743 D88 0.01498 -0.00000 0.00002 0.00009 0.00011 0.01509 D89 3.13839 0.00001 -0.00002 0.00030 0.00028 3.13867 D90 0.00042 0.00000 0.00000 0.00011 0.00011 0.00053 D91 0.00592 0.00000 -0.00001 0.00021 0.00020 0.00612 D92 -3.13205 -0.00000 0.00001 0.00002 0.00003 -3.13202 D93 -3.14148 -0.00001 0.00003 -0.00034 -0.00031 3.14139 D94 0.00341 -0.00000 -0.00000 -0.00025 -0.00025 0.00316 D95 -0.00352 -0.00000 0.00001 -0.00015 -0.00014 -0.00365 D96 3.14137 0.00000 -0.00002 -0.00006 -0.00007 3.14130 D97 -0.00032 0.00000 0.00001 0.00006 0.00007 -0.00025 D98 -3.13399 0.00000 -0.00001 0.00002 0.00001 -3.13398 D99 3.13797 -0.00000 0.00004 -0.00003 0.00000 3.13797 D100 0.00430 -0.00000 0.00002 -0.00008 -0.00006 0.00424 D101 -3.12614 -0.00001 0.00018 -0.00043 -0.00025 -3.12638 D102 0.01531 -0.00000 0.00037 -0.00064 -0.00027 0.01504 D103 -0.00006 0.00000 -0.00055 0.00034 -0.00022 -0.00028 D104 3.14138 0.00001 -0.00037 0.00013 -0.00024 3.14114 D105 -0.01272 0.00002 0.00035 0.00022 0.00057 -0.01215 D106 3.12630 -0.00000 -0.00017 0.00030 0.00012 3.12642 D107 -3.13852 0.00001 0.00110 -0.00056 0.00054 -3.13797 D108 0.00050 -0.00001 0.00058 -0.00048 0.00010 0.00060 D109 3.14098 -0.00000 0.00021 -0.00013 0.00008 3.14106 D110 -0.00038 0.00000 0.00017 0.00009 0.00026 -0.00012 D111 -0.00047 -0.00001 0.00002 0.00008 0.00010 -0.00037 D112 3.14135 0.00000 -0.00001 0.00030 0.00028 -3.14155 D113 -3.14097 -0.00000 0.00019 -0.00017 0.00002 -3.14095 D114 0.00045 0.00000 -0.00006 0.00012 0.00006 0.00051 D115 0.00040 -0.00001 0.00023 -0.00039 -0.00016 0.00023 D116 -3.14138 -0.00000 -0.00002 -0.00010 -0.00012 -3.14150 D117 0.00004 0.00000 -0.00022 0.00025 0.00004 0.00007 D118 -3.14105 0.00000 -0.00038 0.00036 -0.00002 -3.14107 D119 -3.14137 -0.00000 0.00004 -0.00005 -0.00001 -3.14138 D120 0.00073 -0.00000 -0.00012 0.00006 -0.00007 0.00066 D121 3.13856 -0.00001 -0.00071 0.00027 -0.00045 3.13811 D122 -0.00049 0.00001 -0.00020 0.00019 -0.00001 -0.00050 D123 -0.00353 -0.00001 -0.00055 0.00016 -0.00039 -0.00392 D124 3.14060 0.00001 -0.00004 0.00009 0.00005 3.14065 Item Value Threshold Converged? Maximum Force 0.000311 0.000002 NO RMS Force 0.000043 0.000001 NO Maximum Displacement 0.022133 0.000006 NO RMS Displacement 0.004956 0.000004 NO Predicted change in Energy=-3.415623D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978407 7.922421 6.672262 2 9 0 -1.986879 10.824736 2.825009 3 9 0 2.363713 9.374061 -0.057347 4 8 0 1.085103 8.418907 4.468734 5 7 0 1.125946 11.197356 5.088597 6 7 0 2.142236 10.921427 5.937390 7 7 0 2.703743 12.619868 4.562670 8 7 0 -0.491862 7.381495 6.490445 9 7 0 3.765164 4.259400 11.998964 10 6 0 3.060349 11.797567 5.583255 11 6 0 1.482076 12.209313 4.279771 12 6 0 -0.101414 10.427710 5.115926 13 6 0 -0.054820 9.191459 4.179494 14 6 0 -1.350556 8.339341 4.374071 15 6 0 -1.368940 7.118134 3.443971 16 6 0 -1.477847 7.878629 5.803257 17 6 0 -2.194494 7.224158 8.032792 18 6 0 -0.874539 7.010862 7.765271 19 6 0 2.985878 4.723307 11.279981 20 6 0 0.121143 6.428794 8.682369 21 6 0 -0.114688 6.370319 10.060126 22 6 0 0.818095 5.809704 10.914469 23 6 0 2.014230 5.302153 10.398249 24 6 0 2.264998 5.362357 9.024890 25 6 0 1.323036 5.922135 8.178630 26 6 0 0.069372 9.649955 2.729928 27 6 0 1.177059 9.293805 1.964887 28 6 0 1.281089 9.734066 0.657284 29 6 0 0.319524 10.527207 0.058424 30 6 0 -0.790687 10.890003 0.810418 31 6 0 -0.892147 10.449267 2.116466 32 1 0 4.018201 11.850660 6.081673 33 1 0 0.828662 12.611672 3.519223 34 1 0 0.914497 7.974768 5.322394 35 1 0 -2.206907 8.975359 4.141237 36 1 0 -2.745201 6.996473 8.932646 37 1 0 -1.028135 6.780810 10.474835 38 1 0 0.628604 5.770503 11.980703 39 1 0 3.192740 4.968774 8.626226 40 1 0 1.512203 5.963427 7.113235 41 1 0 1.951256 8.674627 2.396550 42 1 0 0.439615 10.850298 -0.968350 43 1 0 -1.578230 11.509115 0.397983 44 1 0 -0.929708 11.080664 4.841840 45 1 0 -0.238583 10.104237 6.147043 46 1 0 -0.486117 6.500095 3.615929 47 1 0 -2.259283 6.513579 3.628415 48 1 0 -1.378450 7.428032 2.397724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920154 0.000000 3 F 8.713963 5.416649 0.000000 4 O 4.649102 4.234019 4.799226 0.000000 5 N 5.484424 3.866828 5.597965 2.847047 0.000000 6 N 5.979553 5.171640 6.195181 3.088217 1.352565 7 N 7.668325 5.314499 5.656451 4.502987 2.188512 8 N 2.551189 5.246561 7.416077 2.765927 4.375302 9 N 9.341693 12.662980 13.171121 9.010470 10.141689 10 C 7.257360 5.833424 6.178598 4.069287 2.084912 11 C 6.633051 4.008371 5.256094 3.815818 1.343535 12 C 4.120163 2.993478 5.826644 2.421150 1.448969 13 C 4.046197 2.869682 4.881953 1.407097 2.498859 14 C 2.846999 2.996946 5.874003 2.438796 3.848617 15 C 3.695826 3.808393 5.592953 2.960486 5.056609 16 C 1.734580 4.220026 7.165234 2.939653 4.278366 17 C 1.718468 6.334688 9.531510 4.988556 5.956501 18 C 2.540053 6.339489 8.790013 4.085332 5.356608 19 C 8.187679 11.551722 12.269947 7.978940 9.149092 20 C 3.984804 7.620809 9.491383 4.758622 6.055081 21 C 4.699737 8.700221 10.841042 6.074526 7.039570 22 C 6.072341 9.922590 11.639344 6.958932 7.941181 23 C 6.758343 10.191258 11.225954 6.762882 7.983411 24 C 6.291430 9.292716 9.929277 5.611881 7.130151 25 C 4.977218 7.978238 8.990557 4.478148 6.116788 26 C 5.274024 2.370089 3.620638 2.360219 3.012328 27 C 6.427127 3.618572 2.346065 2.653894 3.658372 28 C 7.589817 4.070406 1.346245 4.036732 4.669242 29 C 7.836078 3.614140 2.349864 4.947917 5.138294 30 C 6.924874 2.343867 3.605737 4.796684 4.697953 31 C 5.611836 1.357000 4.059822 3.683076 3.669591 32 H 8.045644 6.907921 6.823374 4.793909 3.127003 33 H 6.813553 3.406222 5.062644 4.306578 2.133449 34 H 4.120629 4.772550 5.744551 0.977293 3.237969 35 H 2.847803 2.280584 6.219134 3.354731 4.116147 36 H 2.453793 7.248026 10.610085 6.051533 6.885485 37 H 4.423392 8.705881 11.364701 6.574373 7.290919 38 H 6.769108 10.780201 12.685065 7.978227 8.786307 39 H 7.115129 9.735239 9.772322 5.799163 7.455313 40 H 4.919115 7.366463 7.985908 3.633893 5.625154 41 H 6.568798 4.507267 2.584751 2.260434 3.780532 42 H 8.867597 4.503121 2.590629 5.990843 6.105580 43 H 7.361484 2.554569 4.506074 5.763137 5.423248 44 H 4.185942 2.291444 6.145010 3.359111 2.073697 45 H 3.541583 3.822508 6.767537 2.721985 2.043809 46 H 4.192338 4.645467 5.465726 2.622566 5.179938 47 H 3.430303 4.393829 6.568050 3.939711 5.960676 48 H 4.590856 3.477118 4.880388 3.367493 5.265035 6 7 8 9 10 6 N 0.000000 7 N 2.256069 0.000000 8 N 4.446960 6.431854 0.000000 9 N 9.152003 11.239328 7.629778 0.000000 10 C 1.317561 1.358286 5.739589 9.923811 0.000000 11 C 2.200492 1.319491 5.664921 11.313688 2.087954 12 C 2.439779 3.602853 3.364695 10.018716 3.477305 13 C 3.303036 4.417067 2.967738 10.003079 4.297281 14 C 4.616355 5.898798 2.476664 10.047661 5.733894 15 C 5.745479 6.935943 3.181137 10.378790 6.789126 16 C 4.730920 6.442367 1.300591 8.886774 6.000142 17 C 6.071881 8.071441 2.302726 7.748408 7.384422 18 C 5.266364 7.383881 1.381663 6.857225 6.569405 19 C 8.226280 10.370995 6.488473 1.157339 9.083137 20 C 5.639457 7.872175 2.467376 5.383768 6.860552 21 C 6.542418 8.787629 3.729257 4.823725 7.718695 22 C 7.256334 9.501545 4.874270 3.502111 8.324906 23 C 7.175784 9.385007 5.086756 2.591407 8.152848 24 C 6.360109 8.530848 4.254481 3.508863 7.340937 25 C 5.539600 7.735706 2.876378 4.829454 6.653941 26 C 4.025074 4.372555 4.427457 11.341603 4.658289 27 C 4.400171 4.487977 5.188728 11.520686 4.786250 28 C 5.480047 5.060023 6.534807 12.836521 5.629297 29 C 6.167652 5.509262 7.205883 13.918848 6.296801 30 C 5.906680 5.411364 6.682935 13.780574 6.199526 31 C 4.902028 4.860643 5.357531 12.556622 5.427593 32 H 2.098461 2.151011 6.362483 9.628374 1.081073 33 H 3.229542 2.145875 6.158465 12.259261 3.146971 34 H 3.250902 5.035428 1.922020 8.155173 4.391642 35 H 5.091993 6.129807 3.316709 10.938453 6.147216 36 H 6.947220 8.967176 3.345165 7.699268 8.244595 37 H 6.912623 9.109072 4.064945 5.626383 8.112405 38 H 8.083608 10.307629 5.830409 3.481634 9.119552 39 H 6.615699 8.677030 4.894801 3.493742 7.477273 40 H 5.134327 7.227264 2.532797 5.643570 6.226940 41 H 4.197873 4.563249 4.939736 10.723378 4.597601 42 H 7.112891 6.232963 8.278518 14.921475 7.119627 43 H 6.698677 6.075663 7.438786 14.686489 6.963237 44 H 3.265337 3.955888 4.073507 10.945131 4.121190 45 H 2.525877 4.182812 2.755975 9.188965 3.750757 46 H 5.643191 6.965856 3.006617 9.662783 6.671657 47 H 6.643331 7.924091 3.473942 10.556579 7.748575 48 H 6.093297 6.950284 4.187907 11.343755 6.995954 11 12 13 14 15 11 C 0.000000 12 C 2.526006 0.000000 13 C 3.388148 1.551578 0.000000 14 C 4.796809 2.544011 1.562977 0.000000 15 C 5.894654 3.918590 2.562534 1.535178 0.000000 16 C 5.462323 2.977382 2.526882 1.506994 2.481219 17 C 7.242521 4.811636 4.826633 3.916899 4.663696 18 C 6.687767 4.392220 4.276066 3.673103 4.350813 19 C 10.358795 8.948025 8.923404 8.920311 9.279153 20 C 7.392524 5.362870 5.285752 4.937359 5.489659 21 C 8.369947 6.395913 6.522595 6.142934 6.775388 22 C 9.242029 7.469577 7.586709 7.340226 7.893254 23 C 9.242717 7.658342 7.621062 7.539032 7.943904 24 C 8.367194 6.821855 6.597079 6.600363 6.887302 25 C 7.399662 5.631111 5.346032 5.240767 5.576212 26 C 3.308785 2.515364 1.525412 2.537146 2.998118 27 C 3.735225 3.584589 2.536234 3.619946 3.661057 28 C 4.391998 4.719316 3.805921 4.762911 4.650954 29 C 4.690499 5.075965 4.348284 5.118666 5.092603 30 C 4.352291 4.384770 3.844115 4.418026 4.636482 31 C 3.662592 3.102013 2.557201 3.123893 3.617464 32 H 3.131679 4.464155 5.222943 6.638435 7.640390 33 H 1.080405 2.860803 3.593655 4.871609 5.917269 34 H 4.397792 2.663011 1.930320 2.482477 3.078373 35 H 4.907774 2.737233 2.163247 1.091818 2.153520 36 H 8.166567 5.773244 5.886304 4.952669 5.659899 37 H 8.610959 6.548022 6.811013 6.304942 7.047198 38 H 10.074276 8.327524 8.545693 8.269029 8.870292 39 H 8.616464 7.278299 6.939103 7.076940 7.230799 40 H 6.858608 5.150031 4.634931 4.619889 4.806020 41 H 4.032451 3.831679 2.733193 3.863285 3.813588 42 H 5.520545 6.122884 5.431068 6.168556 6.055451 43 H 4.992397 5.060574 4.689577 5.090047 5.348135 44 H 2.721483 1.089745 2.184772 2.812610 4.224761 45 H 3.298290 1.089335 2.176737 2.737658 4.183433 46 H 6.075331 4.221866 2.783355 2.169070 1.091292 47 H 6.845685 4.710574 3.512034 2.171449 1.091887 48 H 5.880931 4.244703 2.834849 2.176513 1.091219 16 17 18 19 20 16 C 0.000000 17 C 2.431613 0.000000 18 C 2.228564 1.363578 0.000000 19 C 7.737919 6.605660 5.699904 0.000000 20 C 3.598344 2.533127 1.473518 4.226462 0.000000 21 C 4.717429 3.027329 2.500805 3.716746 1.399018 22 C 5.972964 4.402322 3.771636 2.452170 2.418943 23 C 6.320346 5.196426 4.265822 1.434090 2.792372 24 C 5.542512 4.933319 3.763097 2.452241 2.418827 25 C 4.161155 3.753605 2.487072 3.717608 1.398214 26 C 3.869991 6.255393 5.762851 10.289862 6.768316 27 C 4.876918 7.243637 6.562418 10.532438 7.378876 28 C 6.126615 8.530969 7.911134 11.868264 8.756271 29 C 6.576368 8.990048 8.554879 12.911934 9.550329 30 C 5.871030 8.220205 7.963965 12.724084 9.094032 31 C 4.532510 6.862969 6.613012 11.480230 7.765439 32 H 6.786832 7.988052 7.084987 8.881850 7.165704 33 H 5.739207 7.650954 7.231797 11.274273 8.086201 34 H 2.442085 4.192314 3.177642 7.096158 3.782708 35 H 2.120532 4.267442 4.332214 9.798297 5.703218 36 H 3.489622 1.079285 2.205074 6.597160 2.932717 37 H 4.819864 2.742358 2.723647 4.581907 2.158168 38 H 6.858729 5.066458 4.644114 2.672896 3.401451 39 H 6.184723 5.870368 4.631860 2.673099 3.401399 40 H 3.784764 4.021770 2.686784 4.590358 2.147975 41 H 4.898777 7.145511 6.290977 9.777460 6.921315 42 H 7.639511 10.055246 9.630389 13.930006 10.620146 43 H 6.512103 8.776727 8.660623 13.612352 9.865525 44 H 3.387892 5.162800 5.011266 9.858877 6.123222 45 H 2.570466 3.959355 3.548531 8.105468 4.479527 46 H 2.769168 4.790772 4.198666 8.599385 5.103201 47 H 2.684016 4.461799 4.390716 9.447923 5.587134 48 H 3.436651 5.697497 5.407265 10.259501 6.537890 21 22 23 24 25 21 C 0.000000 22 C 1.383574 0.000000 23 C 2.405743 1.398152 0.000000 24 C 2.783991 2.421602 1.397362 0.000000 25 C 2.409968 2.784317 2.406000 1.384486 0.000000 26 C 8.032539 9.071650 9.027125 7.926589 6.719871 27 C 8.703348 9.610559 9.367802 8.153744 7.071072 28 C 10.083472 10.992035 10.726869 9.491931 8.432272 29 C 10.839848 11.847242 11.708338 10.528916 9.388901 30 C 10.317054 11.423199 11.446314 10.361932 9.134444 31 C 8.963481 10.092340 10.174857 9.141693 7.883640 32 H 7.933662 8.371963 8.095163 7.337188 6.841678 33 H 9.089984 10.047714 10.107207 9.215639 8.167276 34 H 5.106817 5.997341 5.840940 4.728322 3.540945 35 H 6.796827 8.065277 8.394083 7.543327 6.171160 36 H 2.929655 4.246543 5.260313 5.270763 4.274727 37 H 1.083915 2.131875 3.383530 3.867696 3.396746 38 H 2.144965 1.083650 2.154872 3.403116 3.867944 39 H 3.867749 3.403257 2.154087 1.083765 2.145934 40 H 3.390650 3.867144 3.388308 2.140657 1.082846 41 H 8.264887 9.057969 8.683590 7.416500 6.434542 42 H 11.916574 12.913258 12.746014 11.546184 10.427581 43 H 11.041113 12.199268 12.305992 11.268388 10.008504 44 H 7.076872 8.228892 8.540002 7.771943 6.543657 45 H 5.410149 6.502918 6.797641 6.085668 4.904690 46 H 6.456197 7.446227 7.327118 6.174135 4.942197 47 H 6.781351 7.940547 8.096982 7.135571 5.821277 48 H 7.837618 8.943083 8.946397 7.839710 6.556265 26 27 28 29 30 26 C 0.000000 27 C 1.392515 0.000000 28 C 2.402329 1.383646 0.000000 29 C 2.822957 2.427190 1.382865 0.000000 30 C 2.441708 2.784361 2.377372 1.389131 0.000000 31 C 1.392751 2.374801 2.713610 2.389510 1.382137 32 H 5.627659 5.617608 6.433952 7.191055 7.199610 33 H 3.157733 3.680433 4.083626 4.072020 3.595005 34 H 3.200213 3.616856 4.999277 5.880333 5.635971 35 H 2.761941 4.035979 4.987953 5.045834 4.094617 36 H 7.310027 8.319346 9.601408 10.030476 9.216848 37 H 8.331872 9.143152 10.508974 11.151381 10.504418 38 H 10.046876 10.631605 12.014798 12.839879 12.369273 39 H 8.150780 8.194041 9.479792 10.609373 10.583737 40 H 5.906405 6.140783 7.480002 8.486514 8.324659 41 H 2.145668 1.081247 2.143963 3.400211 3.865482 42 H 3.905786 3.401525 2.144001 1.083085 2.163154 43 H 3.407204 3.867093 3.375462 2.163542 1.083341 44 H 2.739574 3.988507 4.920514 4.974733 4.038321 45 H 3.460908 4.489016 5.708229 6.128758 5.422343 46 H 3.318913 3.646492 4.726009 5.433464 5.218711 47 H 4.008337 4.722861 5.633239 5.958547 5.408416 48 H 2.672730 3.193600 3.926840 4.237962 3.853602 31 32 33 34 35 31 C 0.000000 32 H 6.465159 0.000000 33 H 3.099179 4.161544 0.000000 34 H 4.434533 5.023149 4.975910 0.000000 35 H 2.828550 7.126332 4.777484 3.484175 0.000000 36 H 7.862309 8.799704 8.579517 5.233008 5.211848 37 H 9.128987 8.394567 9.264296 5.634448 6.805881 38 H 11.023007 9.124485 10.882934 7.019515 8.931318 39 H 9.439231 7.383529 9.491272 5.014150 8.082329 40 H 7.132416 6.481023 7.588367 2.758596 5.633496 41 H 3.363441 5.285791 4.245108 3.182018 4.519368 42 H 3.383859 7.969305 4.836539 6.933083 6.052053 43 H 2.132410 7.983797 4.092787 6.554015 4.563672 44 H 2.797809 5.158671 2.680516 3.643984 2.560155 45 H 4.097772 4.601574 3.785721 2.558179 3.028518 46 H 4.243726 7.416018 6.252150 2.654883 3.060065 47 H 4.432233 8.597075 6.836232 3.882977 2.515171 48 H 3.073021 7.890181 5.744495 3.756357 2.473943 36 37 38 39 40 36 H 0.000000 37 H 2.318011 0.000000 38 H 4.709162 2.456245 0.000000 39 H 6.282086 4.951426 4.297683 0.000000 40 H 4.743725 4.292061 4.950779 2.470361 0.000000 41 H 8.221525 8.816009 10.101452 7.354149 5.458066 42 H 11.091652 12.233622 13.911074 11.585677 9.504944 43 H 9.724517 11.144614 13.113397 11.543059 9.241214 44 H 6.058988 7.087247 9.032691 8.286819 6.108050 45 H 4.868359 5.513469 7.318801 6.655322 4.598379 46 H 5.798046 6.886014 8.470204 6.401720 4.063551 47 H 5.348287 6.961365 8.868639 7.555733 5.164372 48 H 6.690251 8.110569 9.930213 8.107895 5.721624 41 42 43 44 45 41 H 0.000000 42 H 4.282657 0.000000 43 H 4.948319 2.524402 0.000000 44 H 4.479779 5.973811 4.511321 0.000000 45 H 4.572240 7.186471 6.067950 1.770485 0.000000 46 H 3.486583 6.387242 6.052947 4.762484 4.411083 47 H 4.890425 6.871784 5.987896 4.909016 4.829030 48 H 3.555410 5.133003 4.549078 4.417781 4.745393 46 47 48 46 H 0.000000 47 H 1.773261 0.000000 48 H 1.772385 1.768245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300320 0.0724296 0.0654660 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4373236162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.007053 0.000678 0.000764 Rot= 1.000000 0.000016 -0.000052 0.000177 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2235. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2235. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3105 1485. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817076 A.U. after 8 cycles NFock= 8 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 -0.000047784 -0.000029823 0.000028279 2 9 -0.000007943 -0.000044702 -0.000039598 3 9 0.000044953 -0.000016773 -0.000014155 4 8 0.000033732 -0.000089065 0.000172038 5 7 0.000258290 0.000076483 0.000041747 6 7 -0.000016946 -0.000132177 0.000066793 7 7 0.000052681 0.000120111 -0.000114918 8 7 0.000149862 0.000001263 -0.000060508 9 7 0.000253469 -0.000191179 -0.000168332 10 6 -0.000204527 -0.000038510 -0.000024332 11 6 0.000056469 0.000055990 -0.000008528 12 6 -0.000095723 0.000045722 0.000072063 13 6 0.000010418 0.000026830 -0.000009425 14 6 -0.000145290 -0.000034407 -0.000048633 15 6 0.000039973 -0.000004998 -0.000019396 16 6 -0.000008061 0.000080170 0.000044732 17 6 -0.000003605 0.000054138 -0.000007740 18 6 -0.000038978 0.000007538 -0.000073206 19 6 -0.000493008 0.000357404 0.000399285 20 6 -0.000032670 0.000001239 -0.000017506 21 6 -0.000020800 0.000020525 0.000081825 22 6 -0.000037323 -0.000013859 0.000165285 23 6 0.000226754 -0.000148158 -0.000314437 24 6 0.000028377 -0.000011901 -0.000064447 25 6 0.000093408 -0.000021298 -0.000054432 26 6 -0.000028457 0.000060985 0.000018530 27 6 -0.000026796 0.000008717 -0.000024975 28 6 0.000010368 -0.000008667 0.000006294 29 6 -0.000066695 0.000023740 0.000049351 30 6 -0.000009682 0.000024807 -0.000033013 31 6 -0.000005852 -0.000073085 -0.000022135 32 1 -0.000016605 -0.000012326 -0.000004930 33 1 0.000011250 0.000001279 0.000041178 34 1 0.000018665 -0.000014752 -0.000042518 35 1 -0.000005948 -0.000047540 0.000018886 36 1 -0.000011242 0.000004879 0.000002387 37 1 0.000023930 -0.000022211 0.000009071 38 1 -0.000027779 0.000007454 -0.000006637 39 1 -0.000005855 -0.000001661 -0.000030493 40 1 0.000001063 -0.000004629 0.000012361 41 1 0.000006595 -0.000011508 -0.000014457 42 1 -0.000003144 0.000005427 -0.000012351 43 1 0.000016137 -0.000000486 -0.000005737 44 1 0.000048906 -0.000051819 0.000063609 45 1 -0.000019368 0.000012364 -0.000043467 46 1 -0.000014618 -0.000019225 -0.000003822 47 1 0.000019129 0.000031507 -0.000005072 48 1 -0.000009732 0.000016189 -0.000004515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493008 RMS 0.000093105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000696776 RMS 0.000063814 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 1.98D-06 DEPred=-3.42D-06 R=-5.79D-01 Trust test=-5.79D-01 RLast= 2.17D-02 DXMaxT set to 1.01D-01 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00242 0.00297 0.00346 0.00746 0.00899 Eigenvalues --- 0.01080 0.01116 0.01282 0.01548 0.01558 Eigenvalues --- 0.01743 0.01799 0.01811 0.02009 0.02118 Eigenvalues --- 0.02127 0.02177 0.02182 0.02193 0.02213 Eigenvalues --- 0.02213 0.02227 0.02236 0.02240 0.02244 Eigenvalues --- 0.02255 0.02262 0.02272 0.02278 0.02286 Eigenvalues --- 0.02300 0.02307 0.02386 0.02477 0.02536 Eigenvalues --- 0.02582 0.03202 0.04409 0.04510 0.05065 Eigenvalues --- 0.05409 0.05430 0.05561 0.05612 0.05875 Eigenvalues --- 0.06861 0.07643 0.08006 0.09556 0.12733 Eigenvalues --- 0.15547 0.15929 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16020 0.16093 0.16332 0.17927 Eigenvalues --- 0.18558 0.19165 0.20783 0.21869 0.22007 Eigenvalues --- 0.22338 0.22796 0.23015 0.23467 0.23644 Eigenvalues --- 0.23805 0.24335 0.24553 0.24873 0.24993 Eigenvalues --- 0.24999 0.25013 0.25171 0.25275 0.25760 Eigenvalues --- 0.26458 0.27848 0.28977 0.29583 0.30252 Eigenvalues --- 0.30716 0.32306 0.33060 0.34561 0.34651 Eigenvalues --- 0.34713 0.34751 0.34996 0.35043 0.35337 Eigenvalues --- 0.35466 0.35526 0.35536 0.35579 0.35623 Eigenvalues --- 0.35653 0.35833 0.35932 0.36082 0.36148 Eigenvalues --- 0.37938 0.40250 0.40488 0.42164 0.42795 Eigenvalues --- 0.43211 0.43439 0.43842 0.46079 0.46921 Eigenvalues --- 0.47046 0.47100 0.47236 0.47345 0.47526 Eigenvalues --- 0.48216 0.48562 0.48971 0.50537 0.52246 Eigenvalues --- 0.52558 0.53402 0.54142 0.55857 0.60129 Eigenvalues --- 0.64170 0.65098 1.30120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.53911523D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.50154 0.72843 0.00989 -0.13714 -0.04378 RFO-DIIS coefs: -0.01315 -0.01951 -0.02629 Iteration 1 RMS(Cart)= 0.00286016 RMS(Int)= 0.00000551 Iteration 2 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00003 -0.00024 0.00023 -0.00002 3.27787 R2 3.24743 -0.00004 0.00007 -0.00013 -0.00007 3.24737 R3 2.56436 -0.00003 -0.00000 -0.00004 -0.00004 2.56431 R4 2.54403 0.00005 0.00010 -0.00001 0.00009 2.54412 R5 2.65903 0.00013 0.00016 -0.00002 0.00014 2.65917 R6 1.84682 -0.00003 0.00015 -0.00013 0.00002 1.84684 R7 2.55598 -0.00009 -0.00010 0.00004 -0.00006 2.55592 R8 2.53891 0.00008 -0.00002 0.00003 0.00002 2.53893 R9 2.73816 0.00015 -0.00007 0.00028 0.00021 2.73837 R10 2.48983 -0.00002 0.00001 -0.00002 -0.00001 2.48982 R11 2.56679 0.00007 -0.00007 0.00012 0.00005 2.56684 R12 2.49348 -0.00006 -0.00009 0.00011 0.00002 2.49350 R13 2.45776 0.00002 -0.00002 0.00007 0.00005 2.45781 R14 2.61096 -0.00001 -0.00011 0.00011 0.00001 2.61097 R15 2.18705 0.00014 -0.00005 0.00010 0.00005 2.18711 R16 2.04293 -0.00002 -0.00004 0.00003 -0.00001 2.04292 R17 2.04167 -0.00003 0.00003 -0.00007 -0.00004 2.04163 R18 2.93206 0.00011 -0.00029 0.00046 0.00017 2.93223 R19 2.05932 -0.00008 0.00009 -0.00019 -0.00010 2.05922 R20 2.05855 -0.00004 0.00013 -0.00019 -0.00007 2.05848 R21 2.95360 0.00002 -0.00054 0.00066 0.00012 2.95371 R22 2.88261 0.00007 -0.00020 0.00032 0.00011 2.88272 R23 2.90107 0.00000 0.00002 -0.00001 0.00002 2.90108 R24 2.84781 -0.00008 -0.00035 0.00032 -0.00003 2.84778 R25 2.06324 -0.00003 0.00015 -0.00022 -0.00008 2.06316 R26 2.06224 -0.00000 0.00002 -0.00002 0.00000 2.06225 R27 2.06337 -0.00003 0.00009 -0.00014 -0.00005 2.06332 R28 2.06210 0.00001 -0.00008 0.00010 0.00002 2.06212 R29 2.57679 0.00003 0.00005 -0.00004 0.00002 2.57681 R30 2.03955 0.00001 -0.00003 0.00005 0.00001 2.03957 R31 2.78454 0.00003 0.00000 0.00002 0.00002 2.78456 R32 2.71004 -0.00009 0.00017 -0.00028 -0.00011 2.70993 R33 2.64376 0.00010 -0.00016 0.00027 0.00011 2.64387 R34 2.64224 0.00010 -0.00025 0.00037 0.00012 2.64236 R35 2.61458 -0.00003 0.00012 -0.00015 -0.00003 2.61454 R36 2.04830 -0.00002 0.00002 -0.00006 -0.00003 2.04827 R37 2.64212 0.00008 -0.00023 0.00034 0.00011 2.64223 R38 2.04780 -0.00000 -0.00002 0.00002 -0.00000 2.04780 R39 2.64063 0.00008 -0.00011 0.00019 0.00008 2.64071 R40 2.61630 -0.00002 0.00013 -0.00017 -0.00004 2.61626 R41 2.04802 0.00001 -0.00005 0.00007 0.00001 2.04803 R42 2.04628 -0.00001 0.00002 -0.00003 -0.00001 2.04627 R43 2.63147 0.00003 -0.00005 0.00007 0.00002 2.63149 R44 2.63192 0.00001 -0.00002 0.00005 0.00003 2.63195 R45 2.61471 0.00000 -0.00007 0.00007 0.00000 2.61472 R46 2.04326 0.00001 -0.00000 0.00001 0.00001 2.04327 R47 2.61324 0.00004 -0.00008 0.00010 0.00002 2.61326 R48 2.62508 -0.00005 0.00009 -0.00013 -0.00004 2.62504 R49 2.04673 0.00001 -0.00003 0.00004 0.00001 2.04675 R50 2.61186 0.00001 0.00001 0.00000 0.00001 2.61187 R51 2.04722 -0.00001 0.00001 -0.00002 -0.00001 2.04721 A1 1.56255 -0.00005 -0.00021 0.00019 -0.00002 1.56253 A2 1.86256 0.00005 0.00053 -0.00054 -0.00001 1.86256 A3 1.90951 0.00008 0.00025 -0.00015 0.00010 1.90962 A4 2.11328 -0.00012 0.00004 -0.00011 -0.00008 2.11320 A5 2.26005 0.00004 -0.00028 0.00026 -0.00002 2.26003 A6 1.79185 -0.00012 -0.00049 0.00031 -0.00017 1.79167 A7 1.78831 -0.00013 -0.00035 0.00017 -0.00018 1.78813 A8 1.96067 -0.00010 0.00000 -0.00014 -0.00014 1.96053 A9 2.00598 0.00016 0.00053 -0.00031 0.00022 2.00620 A10 2.12485 -0.00009 -0.00026 0.00012 -0.00014 2.12471 A11 2.15232 -0.00007 -0.00026 0.00019 -0.00007 2.15225 A12 1.92912 0.00002 0.00006 -0.00003 0.00003 1.92915 A13 2.14597 -0.00001 0.00022 -0.00025 -0.00003 2.14594 A14 2.20806 -0.00001 -0.00028 0.00027 -0.00000 2.20806 A15 1.96752 0.00001 0.00032 -0.00026 0.00006 1.96758 A16 1.89739 0.00001 -0.00035 0.00051 0.00016 1.89756 A17 1.85693 -0.00001 -0.00019 0.00012 -0.00007 1.85686 A18 1.92670 0.00004 0.00007 0.00017 0.00024 1.92694 A19 1.91608 -0.00004 -0.00015 -0.00009 -0.00024 1.91584 A20 1.89683 -0.00002 0.00029 -0.00048 -0.00018 1.89665 A21 1.91529 -0.00008 -0.00029 0.00007 -0.00023 1.91507 A22 1.92483 -0.00000 0.00006 -0.00022 -0.00016 1.92467 A23 1.86963 0.00006 0.00030 -0.00021 0.00009 1.86972 A24 1.91172 0.00004 -0.00037 0.00048 0.00011 1.91183 A25 1.91398 0.00009 0.00040 -0.00012 0.00028 1.91426 A26 1.92801 -0.00010 -0.00008 -0.00001 -0.00009 1.92792 A27 1.94786 -0.00000 0.00038 -0.00047 -0.00009 1.94777 A28 1.93346 -0.00016 -0.00059 0.00026 -0.00033 1.93312 A29 1.88188 0.00007 -0.00010 0.00038 0.00027 1.88215 A30 1.90750 0.00012 -0.00041 0.00062 0.00020 1.90770 A31 1.90160 -0.00005 0.00036 -0.00041 -0.00005 1.90154 A32 1.89029 0.00001 0.00040 -0.00040 0.00000 1.89029 A33 1.92342 0.00004 0.00004 0.00008 0.00013 1.92354 A34 1.92609 -0.00002 0.00006 -0.00016 -0.00010 1.92599 A35 1.93380 -0.00002 -0.00001 -0.00001 -0.00003 1.93377 A36 1.89596 -0.00001 -0.00008 0.00005 -0.00002 1.89594 A37 1.89543 0.00000 -0.00006 0.00012 0.00006 1.89549 A38 1.88819 0.00001 0.00004 -0.00008 -0.00004 1.88815 A39 1.98315 0.00008 0.00022 -0.00013 0.00009 1.98325 A40 2.14180 0.00005 0.00021 -0.00005 0.00016 2.14196 A41 2.15785 -0.00013 -0.00045 0.00022 -0.00023 2.15762 A42 1.92816 0.00002 0.00022 -0.00023 -0.00001 1.92815 A43 2.10953 -0.00002 -0.00017 0.00013 -0.00004 2.10948 A44 2.24529 -0.00000 -0.00007 0.00013 0.00006 2.24535 A45 1.99015 0.00004 -0.00022 0.00030 0.00008 1.99022 A46 2.08641 -0.00001 0.00010 -0.00014 -0.00004 2.08638 A47 2.20655 -0.00003 0.00013 -0.00017 -0.00004 2.20651 A48 2.11243 -0.00001 0.00004 -0.00007 -0.00003 2.11239 A49 2.09411 -0.00002 0.00011 -0.00015 -0.00004 2.09407 A50 2.07665 0.00003 -0.00015 0.00023 0.00008 2.07673 A51 2.10760 0.00000 0.00011 -0.00014 -0.00003 2.10757 A52 2.09788 0.00002 -0.00015 0.00024 0.00009 2.09797 A53 2.07756 -0.00002 0.00004 -0.00009 -0.00005 2.07751 A54 2.08964 -0.00005 0.00010 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0.00146 D25 3.13403 -0.00002 -0.00003 -0.00028 -0.00030 3.13373 D26 -0.00733 -0.00000 -0.00067 0.00135 0.00068 -0.00665 D27 -3.11969 -0.00001 -0.00006 -0.00005 -0.00011 -3.11981 D28 0.01328 -0.00001 -0.00038 0.00034 -0.00004 0.01324 D29 -3.14050 -0.00000 0.00022 -0.00045 -0.00023 -3.14073 D30 0.92683 0.00000 -0.00115 -0.00020 -0.00135 0.92548 D31 3.04227 -0.00003 -0.00150 -0.00012 -0.00162 3.04065 D32 -1.12237 -0.00007 -0.00158 0.00009 -0.00149 -1.12386 D33 3.05249 0.00005 -0.00132 0.00041 -0.00092 3.05157 D34 -1.11525 0.00002 -0.00167 0.00048 -0.00119 -1.11644 D35 1.00329 -0.00002 -0.00175 0.00069 -0.00106 1.00223 D36 -1.13995 0.00003 -0.00101 -0.00013 -0.00114 -1.14109 D37 0.97550 -0.00001 -0.00136 -0.00005 -0.00142 0.97408 D38 3.09404 -0.00005 -0.00144 0.00016 -0.00128 3.09276 D39 -1.05497 -0.00005 -0.00035 -0.00029 -0.00064 -1.05561 D40 1.07480 -0.00001 -0.00104 0.00036 -0.00068 1.07412 D41 3.14041 -0.00004 -0.00095 0.00025 -0.00070 3.13971 D42 3.11854 0.00003 0.00022 -0.00054 -0.00032 3.11821 D43 -1.03487 0.00007 -0.00047 0.00011 -0.00036 -1.03524 D44 1.03074 0.00004 -0.00039 0.00000 -0.00038 1.03036 D45 1.00848 -0.00005 0.00000 -0.00069 -0.00069 1.00779 D46 3.13825 -0.00000 -0.00068 -0.00004 -0.00073 3.13753 D47 -1.07932 -0.00003 -0.00060 -0.00015 -0.00074 -1.08007 D48 -0.00774 -0.00004 -0.00197 -0.00030 -0.00227 -0.01001 D49 -3.13300 -0.00007 -0.00173 -0.00127 -0.00301 -3.13600 D50 2.06981 -0.00006 -0.00193 -0.00041 -0.00234 2.06748 D51 -1.05544 -0.00009 -0.00169 -0.00138 -0.00307 -1.05851 D52 -2.10466 -0.00001 -0.00217 0.00010 -0.00208 -2.10673 D53 1.05327 -0.00005 -0.00194 -0.00087 -0.00281 1.05046 D54 1.00273 -0.00005 -0.00082 0.00111 0.00029 1.00302 D55 3.09669 -0.00005 -0.00084 0.00113 0.00029 3.09698 D56 -1.09553 -0.00007 -0.00076 0.00092 0.00015 -1.09538 D57 -1.14193 0.00006 -0.00003 0.00066 0.00064 -1.14129 D58 0.95203 0.00007 -0.00005 0.00068 0.00063 0.95266 D59 3.04299 0.00005 0.00002 0.00047 0.00050 3.04349 D60 3.07885 0.00001 -0.00048 0.00102 0.00054 3.07939 D61 -1.11038 0.00001 -0.00050 0.00104 0.00054 -1.10984 D62 0.98058 -0.00000 -0.00043 0.00083 0.00041 0.98099 D63 2.38873 0.00001 0.00091 -0.00105 -0.00014 2.38859 D64 -0.78469 0.00002 0.00024 0.00048 0.00072 -0.78397 D65 -1.74123 -0.00001 0.00071 -0.00104 -0.00034 -1.74157 D66 1.36853 -0.00000 0.00004 0.00048 0.00052 1.36905 D67 0.32824 0.00001 0.00113 -0.00142 -0.00028 0.32795 D68 -2.84519 0.00001 0.00047 0.00011 0.00058 -2.84461 D69 -0.01298 0.00002 0.00123 -0.00184 -0.00060 -0.01359 D70 -3.14140 0.00001 0.00058 -0.00099 -0.00040 3.14139 D71 3.10678 0.00000 0.00043 -0.00054 -0.00011 3.10666 D72 -0.02164 -0.00000 -0.00022 0.00031 0.00009 -0.02155 D73 2.84244 0.00000 -0.00045 0.00081 0.00037 2.84281 D74 -0.30087 0.00000 -0.00039 0.00078 0.00039 -0.30048 D75 -0.31298 0.00001 0.00023 -0.00008 0.00015 -0.31283 D76 2.82688 0.00001 0.00029 -0.00011 0.00018 2.82707 D77 3.12956 -0.00000 0.00009 -0.00007 0.00002 3.12958 D78 -0.02987 0.00000 -0.00004 0.00019 0.00015 -0.02972 D79 -0.01032 -0.00000 0.00003 -0.00003 -0.00001 -0.01033 D80 3.11344 0.00000 -0.00010 0.00022 0.00012 3.11355 D81 -3.13275 -0.00000 -0.00006 0.00002 -0.00004 -3.13278 D82 0.00102 -0.00000 0.00002 -0.00010 -0.00007 0.00095 D83 0.00715 0.00000 0.00000 -0.00001 -0.00001 0.00714 D84 3.14092 -0.00000 0.00008 -0.00013 -0.00005 3.14088 D85 0.00653 0.00000 -0.00001 0.00006 0.00004 0.00657 D86 3.13905 0.00000 -0.00011 0.00017 0.00006 3.13911 D87 -3.11743 -0.00000 0.00012 -0.00020 -0.00008 -3.11751 D88 0.01509 -0.00000 0.00002 -0.00009 -0.00007 0.01502 D89 3.13867 -0.00001 -0.00016 0.00008 -0.00008 3.13859 D90 0.00053 -0.00001 -0.00002 -0.00004 -0.00007 0.00047 D91 0.00612 -0.00001 -0.00007 -0.00002 -0.00009 0.00603 D92 -3.13202 -0.00000 0.00007 -0.00015 -0.00008 -3.13210 D93 3.14139 0.00001 0.00019 -0.00012 0.00006 3.14146 D94 0.00316 0.00001 0.00006 0.00002 0.00009 0.00325 D95 -0.00365 0.00000 0.00005 0.00000 0.00005 -0.00360 D96 3.14130 0.00000 -0.00007 0.00015 0.00007 3.14137 D97 -0.00025 -0.00000 -0.00004 0.00003 -0.00001 -0.00026 D98 -3.13398 -0.00000 -0.00012 0.00014 0.00002 -3.13396 D99 3.13797 -0.00000 0.00009 -0.00012 -0.00003 3.13794 D100 0.00424 0.00000 0.00000 -0.00000 0.00000 0.00424 D101 -3.12638 -0.00001 0.00011 -0.00033 -0.00022 -3.12660 D102 0.01504 -0.00001 -0.00004 -0.00018 -0.00022 0.01482 D103 -0.00028 0.00003 -0.00011 0.00059 0.00048 0.00020 D104 3.14114 0.00002 -0.00027 0.00075 0.00048 -3.14156 D105 -0.01215 -0.00002 -0.00057 0.00079 0.00023 -0.01193 D106 3.12642 0.00001 0.00009 0.00011 0.00020 3.12663 D107 -3.13797 -0.00005 -0.00034 -0.00014 -0.00048 -3.13846 D108 0.00060 -0.00003 0.00032 -0.00082 -0.00051 0.00009 D109 3.14106 -0.00001 0.00003 -0.00020 -0.00017 3.14088 D110 -0.00012 -0.00001 -0.00015 -0.00001 -0.00016 -0.00029 D111 -0.00037 -0.00000 0.00018 -0.00036 -0.00018 -0.00054 D112 -3.14155 -0.00000 0.00001 -0.00017 -0.00017 3.14147 D113 -3.14095 -0.00001 0.00004 -0.00018 -0.00015 -3.14109 D114 0.00051 0.00000 -0.00004 0.00007 0.00003 0.00054 D115 0.00023 -0.00001 0.00022 -0.00037 -0.00016 0.00008 D116 -3.14150 0.00000 0.00014 -0.00011 0.00002 -3.14147 D117 0.00007 0.00001 -0.00002 0.00016 0.00014 0.00021 D118 -3.14107 0.00002 0.00003 0.00015 0.00018 -3.14089 D119 -3.14138 -0.00000 0.00006 -0.00010 -0.00004 -3.14143 D120 0.00066 0.00000 0.00011 -0.00011 -0.00000 0.00066 D121 3.13811 0.00003 0.00040 -0.00022 0.00017 3.13829 D122 -0.00050 0.00001 -0.00025 0.00045 0.00020 -0.00030 D123 -0.00392 0.00003 0.00035 -0.00021 0.00013 -0.00379 D124 3.14065 0.00000 -0.00030 0.00046 0.00016 3.14081 Item Value Threshold Converged? Maximum Force 0.000697 0.000002 NO RMS Force 0.000064 0.000001 NO Maximum Displacement 0.017296 0.000006 NO RMS Displacement 0.002861 0.000004 NO Predicted change in Energy=-4.208876D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979110 7.923600 6.672763 2 9 0 -1.990013 10.819842 2.821462 3 9 0 2.366762 9.375972 -0.054961 4 8 0 1.083756 8.418885 4.469641 5 7 0 1.126421 11.196416 5.090398 6 7 0 2.141510 10.918271 5.939853 7 7 0 2.706313 12.617805 4.567548 8 7 0 -0.492539 7.382669 6.490083 9 7 0 3.771705 4.258845 11.989811 10 6 0 3.060846 11.793871 5.587573 11 6 0 1.484438 12.208920 4.283073 12 6 0 -0.102078 10.428315 5.115918 13 6 0 -0.055774 9.191852 4.179602 14 6 0 -1.351862 8.340103 4.373944 15 6 0 -1.370479 7.119107 3.443558 16 6 0 -1.478941 7.879362 5.803123 17 6 0 -2.194883 7.224816 8.032799 18 6 0 -0.874900 7.011988 7.764994 19 6 0 2.986686 4.725440 11.278804 20 6 0 0.121106 6.430099 8.681870 21 6 0 -0.114632 6.371213 10.059684 22 6 0 0.818448 5.810799 10.913805 23 6 0 2.014786 5.303946 10.397220 24 6 0 2.265511 5.364510 9.023827 25 6 0 1.323213 5.924071 8.177828 26 6 0 0.069053 9.649713 2.729828 27 6 0 1.178129 9.295020 1.966104 28 6 0 1.282626 9.734422 0.658247 29 6 0 0.320079 10.525157 0.057759 30 6 0 -0.791700 10.886181 0.808247 31 6 0 -0.893605 10.446281 2.114547 32 1 0 4.018271 11.845242 6.086976 33 1 0 0.832095 12.613003 3.522552 34 1 0 0.912139 7.974285 5.322872 35 1 0 -2.208138 8.976218 4.141299 36 1 0 -2.745387 6.996912 8.932731 37 1 0 -1.028240 6.781090 10.474601 38 1 0 0.628971 5.771250 11.980029 39 1 0 3.193358 4.971412 8.624909 40 1 0 1.512271 5.965649 7.112432 41 1 0 1.953081 8.677615 2.398961 42 1 0 0.440533 10.847655 -0.969167 43 1 0 -1.580114 11.503232 0.394407 44 1 0 -0.929242 11.082284 4.841038 45 1 0 -0.240998 10.104865 6.146771 46 1 0 -0.488037 6.500538 3.615585 47 1 0 -2.261165 6.514995 3.627636 48 1 0 -1.379629 7.429275 2.397378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.919253 0.000000 3 F 8.714930 5.416646 0.000000 4 O 4.648219 4.234282 4.799390 0.000000 5 N 5.483666 3.873247 5.597069 2.846373 0.000000 6 N 5.977120 5.177213 6.194128 3.086632 1.352532 7 N 7.667563 5.323247 5.656179 4.502577 2.188555 8 N 2.551278 5.245510 7.415286 2.764170 4.373193 9 N 9.342106 12.661070 13.161892 9.004664 10.135548 10 C 7.255185 5.840487 6.177879 4.068070 2.084739 11 C 6.633087 4.017170 5.255724 3.815720 1.343545 12 C 4.120034 2.997019 5.825855 2.421092 1.449083 13 C 4.046012 2.869873 4.882018 1.407171 2.499082 14 C 2.847101 2.994419 5.875065 2.438770 3.848860 15 C 3.696305 3.803455 5.594644 2.960665 5.056782 16 C 1.734572 4.218758 7.165642 2.938822 4.277703 17 C 1.718432 6.334368 9.531419 4.987121 5.955032 18 C 2.540021 6.338907 8.789112 4.083509 5.354269 19 C 8.187464 11.551446 12.266458 7.976678 9.144971 20 C 3.984771 7.620437 9.489645 4.756558 6.052034 21 C 4.699614 8.700529 10.839370 6.072699 7.036803 22 C 6.072216 9.922902 11.637078 6.956993 7.937997 23 C 6.758193 10.190959 11.222895 6.760611 7.979521 24 C 6.291463 9.291904 9.926051 5.609489 7.126046 25 C 4.977281 7.977262 8.987961 4.475723 6.112985 26 C 5.274230 2.370095 3.620697 2.360404 3.013737 27 C 6.427758 3.618542 2.346083 2.654094 3.657758 28 C 7.590513 4.070357 1.346292 4.036943 4.669667 29 C 7.836519 3.614059 2.349944 4.948160 5.140840 30 C 6.924897 2.343798 3.605792 4.796945 4.702367 31 C 5.611648 1.356977 4.059842 3.683308 3.674085 32 H 8.042747 6.914804 6.822622 4.792398 3.126810 33 H 6.814661 3.416320 5.062822 4.307079 2.133421 34 H 4.119053 4.772498 5.744714 0.977305 3.237606 35 H 2.847932 2.277828 6.220780 3.354846 4.116959 36 H 2.453738 7.247965 10.610024 6.050084 6.884059 37 H 4.423256 8.706726 11.363588 6.572857 7.288849 38 H 6.768894 10.780849 12.682859 7.976386 8.783331 39 H 7.115171 9.734037 9.768498 5.796702 7.450885 40 H 4.919288 7.364890 7.983232 3.631300 5.621248 41 H 6.569660 4.507287 2.584680 2.260615 3.777771 42 H 8.868097 4.503020 2.590749 5.991101 6.108224 43 H 7.361298 2.554532 4.506107 5.763413 5.428794 44 H 4.187416 2.296258 6.143773 3.359135 2.073876 45 H 3.540034 3.824647 6.767065 2.722180 2.043831 46 H 4.192480 4.641438 5.467258 2.622976 5.180041 47 H 3.431096 4.388069 6.569963 3.939831 5.960799 48 H 4.591473 3.471075 4.882524 3.367769 5.265358 6 7 8 9 10 6 N 0.000000 7 N 2.256245 0.000000 8 N 4.443134 6.429265 0.000000 9 N 9.143712 11.229304 7.628175 0.000000 10 C 1.317557 1.358313 5.735833 9.913153 0.000000 11 C 2.200555 1.319504 5.663217 11.306153 2.087834 12 C 2.439797 3.603004 3.364038 10.015935 3.477254 13 C 3.302584 4.417780 2.966856 9.999176 4.297233 14 C 4.615481 5.899576 2.476522 10.045348 5.733534 15 C 5.744493 6.936805 3.181440 10.376010 6.788731 16 C 4.728776 6.441726 1.300618 8.885524 5.998293 17 C 6.068471 8.069326 2.302796 7.749523 7.380928 18 C 5.262025 7.380646 1.381667 6.857100 6.564881 19 C 8.220090 10.363832 6.488275 1.157366 9.075149 20 C 5.634215 7.867570 2.467363 5.383650 6.854692 21 C 6.537500 8.783006 3.729330 4.826086 7.712889 22 C 7.250997 9.496018 4.874298 3.505436 8.318308 23 C 7.169715 9.378477 5.086598 2.591399 8.145310 24 C 6.353781 8.524261 4.254370 3.505449 7.333287 25 C 5.533550 7.730018 2.876273 4.826935 6.647056 26 C 4.025988 4.375149 4.426555 11.336594 4.659931 27 C 4.399288 4.488180 5.187929 11.513661 4.785805 28 C 5.480378 5.061957 6.533932 12.828944 5.630423 29 C 6.170185 5.514661 7.204886 13.912378 6.300817 30 C 5.910849 5.419129 6.681867 13.775835 6.205480 31 C 4.905881 4.867457 5.356481 12.552702 5.432826 32 H 2.098370 2.150989 6.358023 9.615492 1.081066 33 H 3.229556 2.145864 6.157701 12.252663 3.146844 34 H 3.249472 5.035062 1.919769 8.150441 4.390473 35 H 5.091738 6.131449 3.316544 10.936694 6.147607 36 H 6.943784 8.964948 3.345245 7.701638 8.240949 37 H 6.908511 9.105351 4.065127 5.630014 8.107506 38 H 8.078571 10.302211 5.830434 3.487727 9.113148 39 H 6.609163 8.669875 4.894637 3.487808 7.469198 40 H 5.128289 7.221728 2.532691 5.639774 6.220246 41 H 4.194515 4.560178 4.939152 10.715285 4.594066 42 H 7.115678 6.238782 8.277509 14.914564 7.124059 43 H 6.704076 6.085296 7.437683 14.682524 6.970794 44 H 3.265549 3.955993 4.073967 10.943636 4.121223 45 H 2.526022 4.182757 2.755266 9.187973 3.750682 46 H 5.642083 6.966424 3.006811 9.659102 6.671034 47 H 6.642193 7.924870 3.474838 10.555174 7.748012 48 H 6.092671 6.951647 4.187999 11.340311 6.996061 11 12 13 14 15 11 C 0.000000 12 C 2.526107 0.000000 13 C 3.389050 1.551668 0.000000 14 C 4.797979 2.544232 1.563038 0.000000 15 C 5.895892 3.918736 2.562515 1.535186 0.000000 16 C 5.462348 2.977443 2.526629 1.506978 2.481390 17 C 7.241488 4.811490 4.826194 3.916857 4.663898 18 C 6.685682 4.391600 4.275256 3.672955 4.351078 19 C 10.353718 8.946754 8.922112 8.919970 9.279310 20 C 7.389375 5.362048 5.284789 4.937203 5.489943 21 C 8.366904 6.395393 6.521873 6.142873 6.775663 22 C 9.238295 7.468890 7.585861 7.340123 7.893520 23 C 9.238113 7.657181 7.619830 7.538728 7.944069 24 C 8.362463 6.820510 6.595714 6.600072 6.887557 25 C 7.395569 5.629828 5.344700 5.240493 5.576504 26 C 3.311409 2.515737 1.525471 2.537163 2.997604 27 C 3.735370 3.583939 2.536284 3.620831 3.662359 28 C 4.393545 4.719081 3.806000 4.763513 4.651537 29 C 4.695112 5.076669 4.348397 5.118526 5.091444 30 C 4.359456 4.386485 3.844264 4.417068 4.633648 31 C 3.669399 3.104040 2.557343 3.122637 3.614384 32 H 3.131556 4.464069 5.222682 6.637681 7.639545 33 H 1.080383 2.860831 3.595037 4.873624 5.919499 34 H 4.397822 2.663406 1.930387 2.481932 3.077904 35 H 4.909743 2.737509 2.163477 1.091776 2.153457 36 H 8.165523 5.773186 5.885917 4.952637 5.660064 37 H 8.608711 6.547940 6.810615 6.305019 7.047478 38 H 10.070678 8.326987 8.544944 8.268931 8.870504 39 H 8.611241 7.276724 6.937560 7.076567 7.231016 40 H 6.854523 5.148551 4.633427 4.619589 4.806386 41 H 4.029841 3.830207 2.733244 3.864857 3.816567 42 H 5.525288 6.123604 5.431189 6.168414 6.054253 43 H 5.001120 5.062875 4.689753 5.088635 5.344326 44 H 2.721486 1.089695 2.184988 2.813599 4.225448 45 H 3.298112 1.089301 2.176615 2.737027 4.183042 46 H 6.076333 4.222250 2.783548 2.169170 1.091294 47 H 6.846891 4.710702 3.511977 2.171365 1.091859 48 H 5.882494 4.244625 2.834712 2.176509 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431555 0.000000 18 C 2.228484 1.363587 0.000000 19 C 7.737708 6.605459 5.699738 0.000000 20 C 3.598291 2.533116 1.473528 4.226284 0.000000 21 C 4.717431 3.027267 2.500840 3.716584 1.399075 22 C 5.972940 4.402250 3.771643 2.452037 2.418957 23 C 6.320176 5.196301 4.265713 1.434032 2.792252 24 C 5.542412 4.933355 3.763114 2.452228 2.418861 25 C 4.161064 3.753661 2.487106 3.717514 1.398279 26 C 3.869828 6.255161 5.762077 10.288150 6.767232 27 C 4.877174 7.243462 6.561577 10.529878 7.377438 28 C 6.126765 8.530839 7.910273 11.865494 8.754782 29 C 6.576163 8.989914 8.554052 12.909662 9.549052 30 C 5.870438 8.220016 7.963204 12.722558 9.093064 31 C 4.531808 6.862716 6.612282 11.479037 7.764605 32 H 6.784403 7.983599 7.079492 8.871913 7.158572 33 H 5.740143 7.650979 7.230734 11.270109 8.084081 34 H 2.440679 4.190346 3.175451 7.094496 3.780624 35 H 2.120491 4.267476 4.332076 9.797922 5.703059 36 H 3.489563 1.079292 2.205121 6.596992 2.932744 37 H 4.819963 2.742325 2.723747 4.581710 2.158257 38 H 6.858687 5.066324 4.644091 2.672873 3.401449 39 H 6.184580 5.870398 4.631860 2.673270 3.401433 40 H 3.784697 4.021886 2.686866 4.590280 2.148067 41 H 4.899418 7.145373 6.290159 9.774438 6.919712 42 H 7.639309 10.055136 9.629552 13.927570 10.618821 43 H 6.511289 8.776549 8.659916 13.611180 9.864729 44 H 3.389172 5.164227 5.011963 9.858437 6.123565 45 H 2.569720 3.958466 3.547727 8.105179 4.479035 46 H 2.769182 4.790582 4.198671 8.599395 5.103260 47 H 2.684421 4.462477 4.391636 9.448959 5.588176 48 H 3.436792 5.697755 5.407420 10.259394 6.537997 21 22 23 24 25 21 C 0.000000 22 C 1.383556 0.000000 23 C 2.405704 1.398208 0.000000 24 C 2.784158 2.421815 1.397405 0.000000 25 C 2.410128 2.784455 2.405936 1.384467 0.000000 26 C 8.031755 9.070630 9.025545 7.924760 6.718187 27 C 8.702064 9.608877 9.365489 8.151243 7.068937 28 C 10.082188 10.990303 10.724401 9.489211 8.429978 29 C 10.838945 11.845982 11.706303 10.526508 9.386789 30 C 10.316609 11.422538 11.444916 10.360075 9.132695 31 C 8.963156 10.091866 10.173742 9.140162 7.882135 32 H 7.926430 8.363710 8.085834 7.327834 6.833394 33 H 9.087922 10.044938 10.103570 9.211914 8.164227 34 H 5.105045 5.995664 5.839139 4.726480 3.538804 35 H 6.796771 8.065168 8.393760 7.543013 6.170868 36 H 2.929572 4.246461 5.260238 5.270876 4.274853 37 H 1.083898 2.131811 3.383482 3.867847 3.396907 38 H 2.144907 1.083650 2.155026 3.403355 3.868081 39 H 3.867922 3.403501 2.154228 1.083772 2.145899 40 H 3.390809 3.867274 3.388245 2.140600 1.082839 41 H 8.263268 9.055860 8.680875 7.413712 6.432266 42 H 11.915632 12.911923 12.743851 11.543628 10.425369 43 H 11.040961 12.198960 12.304906 11.266749 10.006897 44 H 7.077573 8.229305 8.539768 7.771429 6.543308 45 H 5.409899 6.502772 6.797331 6.085311 4.904181 46 H 6.456204 7.446252 7.327109 6.174275 4.942369 47 H 6.782294 7.941547 8.098004 7.136757 5.822474 48 H 7.837770 8.943184 8.946315 7.839651 6.556264 26 27 28 29 30 26 C 0.000000 27 C 1.392527 0.000000 28 C 2.402370 1.383649 0.000000 29 C 2.823007 2.427193 1.382875 0.000000 30 C 2.441766 2.784359 2.377368 1.389109 0.000000 31 C 1.392768 2.374767 2.713584 2.389483 1.382142 32 H 5.629131 5.617084 6.435093 7.195187 7.205595 33 H 3.160970 3.681206 4.085762 4.077506 3.603620 34 H 3.200270 3.617041 4.999407 5.880383 5.635960 35 H 2.762507 4.037315 4.989184 5.046424 4.094324 36 H 7.309886 8.319205 9.601351 10.030490 9.216862 37 H 8.331540 9.142343 10.508239 11.151081 10.504576 38 H 10.046004 10.630015 12.013190 12.838831 12.368894 39 H 8.148605 8.191118 9.476543 10.606407 10.581370 40 H 5.904441 6.138490 7.477492 8.484035 8.322419 41 H 2.145695 1.081251 2.143930 3.400196 3.865483 42 H 3.905845 3.401549 2.144035 1.083093 2.163118 43 H 3.407268 3.867084 3.375439 2.163493 1.083334 44 H 2.739719 3.987552 4.919841 4.975033 4.039898 45 H 3.461039 4.488624 5.708113 6.129235 5.423427 46 H 3.318466 3.647743 4.726426 5.432195 5.216054 47 H 4.007796 4.724190 5.633865 5.957201 5.405140 48 H 2.671993 3.195172 3.927579 4.236426 3.849830 31 32 33 34 35 31 C 0.000000 32 H 6.470225 0.000000 33 H 3.107282 4.161424 0.000000 34 H 4.434504 5.021576 4.976471 0.000000 35 H 2.827862 7.126369 4.780383 3.483692 0.000000 36 H 7.862244 8.794982 8.579562 5.231046 5.211920 37 H 9.129198 8.388335 9.262993 5.632859 6.805987 38 H 11.022790 9.116403 10.880246 7.017926 8.931220 39 H 9.437281 7.373678 9.487019 5.012450 8.081917 40 H 7.130439 6.473115 7.585327 2.756321 5.633169 41 H 3.363435 5.282076 4.243388 3.182371 4.521133 42 H 3.383831 7.973992 4.842036 6.933139 6.052651 43 H 2.132445 7.991510 4.103125 6.553973 4.562829 44 H 2.799915 5.158717 2.680264 3.644517 2.561390 45 H 4.098938 4.601506 3.785341 2.558888 3.027441 46 H 4.241048 7.414881 6.254089 2.654666 3.060084 47 H 4.428845 8.596000 6.838493 3.882423 2.514812 48 H 3.068964 7.889945 5.747066 3.756029 2.474009 36 37 38 39 40 36 H 0.000000 37 H 2.317873 0.000000 38 H 4.708988 2.456102 0.000000 39 H 6.282205 4.951584 4.297982 0.000000 40 H 4.743906 4.292240 4.950910 2.470252 0.000000 41 H 8.221345 8.814820 10.099361 7.350963 5.455812 42 H 11.091703 12.233318 13.909963 11.582511 9.502360 43 H 9.724595 11.145111 13.113440 11.540879 9.239022 44 H 6.060577 7.088519 9.033288 8.285908 6.107386 45 H 4.867537 5.513379 7.318741 6.654947 4.597778 46 H 5.797763 6.885974 8.470153 6.401892 4.063900 47 H 5.348902 6.962173 8.869527 7.556931 5.165695 48 H 6.690521 8.110805 9.930293 8.107740 5.721628 41 42 43 44 45 41 H 0.000000 42 H 4.282658 0.000000 43 H 4.948315 2.524308 0.000000 44 H 4.478164 5.974095 4.513686 0.000000 45 H 4.571335 7.186987 6.069460 1.770301 0.000000 46 H 3.489828 6.385892 6.049427 4.763275 4.411248 47 H 4.893510 6.870349 5.983319 4.909836 4.828487 48 H 3.558836 5.131465 4.544140 4.418008 4.744809 46 47 48 46 H 0.000000 47 H 1.773227 0.000000 48 H 1.772433 1.768205 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298825 0.0724782 0.0654884 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5157919763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000999 0.000171 -0.000552 Rot= 1.000000 -0.000016 -0.000008 -0.000030 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 567. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3131 1531. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817465 A.U. after 8 cycles NFock= 8 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 -0.000048100 -0.000097785 -0.000027814 2 9 0.000021054 -0.000003234 0.000004331 3 9 0.000016014 -0.000007395 -0.000003106 4 8 0.000011489 -0.000044274 0.000052160 5 7 0.000112054 0.000034346 -0.000008215 6 7 -0.000012570 -0.000054848 0.000036481 7 7 0.000010953 0.000061022 -0.000062787 8 7 0.000032993 -0.000061464 -0.000011368 9 7 0.000019253 -0.000055049 0.000067028 10 6 -0.000098877 -0.000039851 -0.000001164 11 6 0.000039983 0.000043421 -0.000005787 12 6 -0.000032077 0.000008116 0.000033692 13 6 0.000043353 0.000000133 -0.000020012 14 6 -0.000102424 -0.000024357 -0.000015902 15 6 0.000030022 -0.000004472 -0.000005738 16 6 0.000017584 0.000142505 0.000031749 17 6 0.000024301 0.000104784 0.000018290 18 6 -0.000023665 -0.000043108 -0.000042550 19 6 -0.000013481 0.000088816 -0.000121017 20 6 -0.000021013 -0.000003973 0.000000626 21 6 -0.000022365 0.000014376 0.000029830 22 6 -0.000012112 -0.000005429 0.000046226 23 6 -0.000025169 -0.000025227 0.000028405 24 6 0.000054362 -0.000025708 -0.000019664 25 6 0.000037572 -0.000006842 -0.000010964 26 6 -0.000039191 0.000038944 0.000013366 27 6 -0.000008289 0.000023723 -0.000012835 28 6 0.000025307 -0.000005193 0.000000820 29 6 -0.000046821 0.000005972 0.000026769 30 6 -0.000001557 0.000012832 -0.000021500 31 6 0.000017227 -0.000023160 0.000010968 32 1 -0.000007566 -0.000006771 -0.000003568 33 1 -0.000006332 -0.000007474 0.000017832 34 1 0.000026429 -0.000002484 -0.000007721 35 1 -0.000001752 -0.000040270 0.000016530 36 1 0.000000307 0.000010695 0.000002367 37 1 0.000010515 -0.000009325 -0.000002259 38 1 -0.000010961 0.000002815 -0.000007546 39 1 -0.000005464 -0.000000890 -0.000009176 40 1 -0.000002466 -0.000004421 0.000009843 41 1 0.000003827 -0.000010047 -0.000007982 42 1 0.000001331 0.000003483 -0.000007796 43 1 0.000009356 0.000000144 -0.000000864 44 1 0.000010487 -0.000014704 0.000009475 45 1 -0.000019527 0.000017216 -0.000017046 46 1 -0.000010507 -0.000009413 -0.000005588 47 1 0.000004097 0.000014535 -0.000002945 48 1 -0.000007586 0.000009289 0.000006124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142505 RMS 0.000035054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076593 RMS 0.000020922 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= -3.89D-06 DEPred=-4.21D-06 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-02 DXNew= 1.6983D-01 3.7582D-02 Trust test= 9.23D-01 RLast= 1.25D-02 DXMaxT set to 1.01D-01 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00249 0.00304 0.00347 0.00736 0.00924 Eigenvalues --- 0.01069 0.01115 0.01297 0.01566 0.01580 Eigenvalues --- 0.01729 0.01811 0.01870 0.02013 0.02121 Eigenvalues --- 0.02127 0.02177 0.02183 0.02212 0.02213 Eigenvalues --- 0.02221 0.02228 0.02237 0.02242 0.02245 Eigenvalues --- 0.02255 0.02263 0.02273 0.02283 0.02296 Eigenvalues --- 0.02302 0.02386 0.02479 0.02527 0.02570 Eigenvalues --- 0.03017 0.03589 0.04417 0.04573 0.05103 Eigenvalues --- 0.05378 0.05551 0.05613 0.05756 0.05879 Eigenvalues --- 0.06895 0.08031 0.08542 0.09569 0.12743 Eigenvalues --- 0.15676 0.15962 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16016 0.16020 0.16047 0.16375 0.17554 Eigenvalues --- 0.18676 0.19279 0.20762 0.21974 0.22039 Eigenvalues --- 0.22341 0.22910 0.22969 0.23436 0.23650 Eigenvalues --- 0.23829 0.24229 0.24610 0.24932 0.24994 Eigenvalues --- 0.25000 0.25011 0.25185 0.25549 0.25884 Eigenvalues --- 0.26193 0.27737 0.28980 0.29574 0.30137 Eigenvalues --- 0.30714 0.32833 0.33598 0.34560 0.34678 Eigenvalues --- 0.34692 0.34717 0.34963 0.35031 0.35408 Eigenvalues --- 0.35482 0.35533 0.35551 0.35579 0.35618 Eigenvalues --- 0.35657 0.35838 0.35925 0.36100 0.36351 Eigenvalues --- 0.38438 0.39991 0.40376 0.42186 0.42794 Eigenvalues --- 0.43283 0.43486 0.44372 0.46081 0.46443 Eigenvalues --- 0.46979 0.47084 0.47210 0.47327 0.47506 Eigenvalues --- 0.48242 0.48524 0.48586 0.50554 0.52356 Eigenvalues --- 0.52542 0.53319 0.54114 0.55972 0.60195 Eigenvalues --- 0.64560 0.65334 1.30029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.17550156D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79537 0.10686 0.33738 -0.07708 -0.09418 RFO-DIIS coefs: -0.02577 -0.00669 -0.01888 -0.01701 Iteration 1 RMS(Cart)= 0.00132632 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00001 -0.00025 0.00021 -0.00004 3.27783 R2 3.24737 -0.00001 0.00007 -0.00010 -0.00003 3.24733 R3 2.56431 -0.00002 0.00004 -0.00004 -0.00000 2.56431 R4 2.54412 0.00002 0.00001 -0.00001 0.00000 2.54412 R5 2.65917 0.00007 -0.00004 0.00009 0.00005 2.65922 R6 1.84684 -0.00001 0.00011 -0.00013 -0.00002 1.84682 R7 2.55592 -0.00005 -0.00003 -0.00006 -0.00008 2.55583 R8 2.53893 0.00004 -0.00003 0.00009 0.00006 2.53900 R9 2.73837 0.00004 -0.00015 0.00024 0.00009 2.73846 R10 2.48982 -0.00002 0.00004 -0.00004 -0.00001 2.48982 R11 2.56684 0.00005 -0.00009 0.00015 0.00006 2.56690 R12 2.49350 -0.00004 -0.00003 -0.00001 -0.00004 2.49347 R13 2.45781 0.00003 0.00003 0.00005 0.00008 2.45789 R14 2.61097 -0.00000 -0.00007 0.00005 -0.00002 2.61095 R15 2.18711 0.00008 -0.00006 0.00010 0.00005 2.18715 R16 2.04292 -0.00001 -0.00000 -0.00001 -0.00001 2.04291 R17 2.04163 -0.00001 0.00004 -0.00006 -0.00003 2.04160 R18 2.93223 0.00003 -0.00025 0.00036 0.00011 2.93234 R19 2.05922 -0.00002 0.00009 -0.00015 -0.00006 2.05917 R20 2.05848 -0.00002 0.00011 -0.00015 -0.00004 2.05844 R21 2.95371 0.00007 -0.00028 0.00049 0.00021 2.95392 R22 2.88272 0.00001 -0.00010 0.00022 0.00012 2.88284 R23 2.90108 -0.00000 0.00001 -0.00000 0.00001 2.90109 R24 2.84778 -0.00002 -0.00011 0.00007 -0.00004 2.84773 R25 2.06316 -0.00003 0.00011 -0.00019 -0.00008 2.06308 R26 2.06225 -0.00000 0.00001 -0.00002 -0.00000 2.06224 R27 2.06332 -0.00001 0.00006 -0.00011 -0.00005 2.06327 R28 2.06212 -0.00000 -0.00004 0.00005 0.00001 2.06214 R29 2.57681 0.00001 0.00002 0.00000 0.00002 2.57683 R30 2.03957 -0.00000 -0.00002 0.00003 0.00001 2.03957 R31 2.78456 0.00003 -0.00002 0.00006 0.00004 2.78461 R32 2.70993 -0.00004 0.00013 -0.00023 -0.00010 2.70983 R33 2.64387 0.00003 -0.00012 0.00020 0.00009 2.64395 R34 2.64236 0.00005 -0.00017 0.00028 0.00012 2.64248 R35 2.61454 0.00000 0.00005 -0.00008 -0.00003 2.61451 R36 2.04827 -0.00001 0.00003 -0.00006 -0.00003 2.04824 R37 2.64223 0.00003 -0.00014 0.00025 0.00010 2.64234 R38 2.04780 -0.00001 -0.00000 0.00000 -0.00000 2.04780 R39 2.64071 0.00002 -0.00008 0.00014 0.00006 2.64077 R40 2.61626 -0.00000 0.00006 -0.00010 -0.00003 2.61623 R41 2.04803 -0.00000 -0.00002 0.00004 0.00001 2.04805 R42 2.04627 -0.00001 0.00002 -0.00004 -0.00002 2.04625 R43 2.63149 0.00002 -0.00005 0.00007 0.00002 2.63151 R44 2.63195 -0.00003 0.00000 -0.00002 -0.00002 2.63193 R45 2.61472 -0.00000 -0.00001 0.00004 0.00003 2.61474 R46 2.04327 0.00001 -0.00001 0.00002 0.00001 2.04328 R47 2.61326 0.00002 -0.00006 0.00010 0.00004 2.61329 R48 2.62504 -0.00002 0.00007 -0.00011 -0.00004 2.62500 R49 2.04675 0.00001 -0.00002 0.00004 0.00002 2.04677 R50 2.61187 0.00001 -0.00002 0.00002 -0.00001 2.61186 R51 2.04721 -0.00001 0.00001 -0.00003 -0.00001 2.04719 A1 1.56253 -0.00002 -0.00002 0.00001 -0.00001 1.56252 A2 1.86256 0.00005 0.00016 -0.00001 0.00015 1.86270 A3 1.90962 0.00005 0.00003 0.00007 0.00009 1.90971 A4 2.11320 -0.00005 0.00032 -0.00032 0.00000 2.11321 A5 2.26003 0.00001 -0.00033 0.00025 -0.00008 2.25995 A6 1.79167 -0.00007 -0.00006 -0.00008 -0.00014 1.79154 A7 1.78813 -0.00006 -0.00000 -0.00011 -0.00012 1.78801 A8 1.96053 -0.00003 0.00008 -0.00019 -0.00011 1.96042 A9 2.00620 0.00008 0.00004 0.00012 0.00016 2.00636 A10 2.12471 -0.00004 -0.00002 -0.00010 -0.00012 2.12459 A11 2.15225 -0.00003 -0.00002 -0.00002 -0.00004 2.15221 A12 1.92915 0.00000 -0.00000 0.00001 0.00000 1.92915 A13 2.14594 -0.00002 0.00014 -0.00021 -0.00007 2.14586 A14 2.20806 0.00001 -0.00013 0.00020 0.00007 2.20813 A15 1.96758 -0.00001 0.00014 -0.00013 0.00000 1.96759 A16 1.89756 0.00000 -0.00038 0.00039 0.00001 1.89757 A17 1.85686 0.00001 0.00011 0.00008 0.00019 1.85705 A18 1.92694 0.00001 -0.00012 0.00013 0.00001 1.92695 A19 1.91584 0.00000 0.00004 -0.00009 -0.00005 1.91579 A20 1.89665 -0.00001 0.00022 -0.00039 -0.00017 1.89648 A21 1.91507 0.00001 -0.00004 0.00004 0.00000 1.91507 A22 1.92467 -0.00001 0.00018 -0.00028 -0.00010 1.92457 A23 1.86972 0.00002 0.00009 0.00009 0.00018 1.86990 A24 1.91183 0.00001 -0.00021 0.00025 0.00004 1.91187 A25 1.91426 -0.00003 0.00007 -0.00018 -0.00011 1.91415 A26 1.92792 0.00000 -0.00009 0.00007 -0.00001 1.92790 A27 1.94777 -0.00001 0.00019 -0.00029 -0.00010 1.94767 A28 1.93312 -0.00004 -0.00001 -0.00029 -0.00031 1.93281 A29 1.88215 0.00003 -0.00024 0.00053 0.00029 1.88244 A30 1.90770 0.00004 -0.00033 0.00052 0.00019 1.90789 A31 1.90154 -0.00002 0.00017 -0.00021 -0.00004 1.90150 A32 1.89029 -0.00001 0.00024 -0.00027 -0.00003 1.89026 A33 1.92354 0.00003 -0.00009 0.00020 0.00011 1.92365 A34 1.92599 -0.00001 0.00008 -0.00016 -0.00008 1.92591 A35 1.93377 -0.00002 0.00005 -0.00010 -0.00004 1.93373 A36 1.89594 -0.00000 -0.00004 0.00004 -0.00000 1.89593 A37 1.89549 0.00000 -0.00007 0.00011 0.00004 1.89553 A38 1.88815 0.00000 0.00006 -0.00009 -0.00003 1.88812 A39 1.98325 0.00002 0.00003 0.00004 0.00007 1.98331 A40 2.14196 -0.00001 0.00031 -0.00011 0.00019 2.14215 A41 2.15762 -0.00001 -0.00035 0.00007 -0.00027 2.15734 A42 1.92815 0.00002 0.00005 -0.00006 -0.00001 1.92815 A43 2.10948 -0.00001 -0.00007 0.00003 -0.00004 2.10944 A44 2.24535 -0.00001 0.00000 0.00003 0.00003 2.24538 A45 1.99022 0.00000 -0.00013 0.00020 0.00007 1.99029 A46 2.08638 0.00001 0.00005 -0.00007 -0.00002 2.08636 A47 2.20651 -0.00001 0.00008 -0.00013 -0.00005 2.20646 A48 2.11239 -0.00000 0.00002 -0.00004 -0.00002 2.11237 A49 2.09407 0.00000 0.00007 -0.00010 -0.00003 2.09403 A50 2.07673 0.00000 -0.00008 0.00014 0.00005 2.07678 A51 2.10757 -0.00000 0.00006 -0.00009 -0.00003 2.10754 A52 2.09797 0.00001 -0.00010 0.00015 0.00006 2.09802 A53 2.07751 -0.00000 0.00004 -0.00006 -0.00002 2.07749 A54 2.08954 -0.00001 0.00009 -0.00016 -0.00007 2.08947 A55 2.09934 -0.00001 0.00008 -0.00013 -0.00005 2.09928 A56 2.09428 0.00002 -0.00017 0.00029 0.00012 2.09440 A57 2.09324 -0.00000 0.00009 -0.00014 -0.00005 2.09319 A58 2.09449 -0.00003 0.00011 -0.00021 -0.00009 2.09439 A59 2.09546 0.00003 -0.00020 0.00034 0.00014 2.09560 A60 2.08974 -0.00003 0.00015 -0.00026 -0.00011 2.08963 A61 2.09399 0.00002 -0.00017 0.00029 0.00012 2.09411 A62 2.09945 0.00000 0.00002 -0.00003 -0.00001 2.09944 A63 2.10729 0.00001 -0.00001 0.00002 0.00001 2.10730 A64 2.08389 -0.00000 -0.00005 0.00007 0.00002 2.08391 A65 2.09198 -0.00001 0.00006 -0.00009 -0.00003 2.09195 A66 2.10593 0.00003 -0.00000 0.00007 0.00007 2.10600 A67 2.13524 -0.00002 -0.00009 0.00008 -0.00001 2.13524 A68 2.04192 -0.00001 0.00009 -0.00015 -0.00006 2.04186 A69 2.09170 0.00001 -0.00007 0.00011 0.00004 2.09174 A70 2.09060 0.00000 -0.00000 -0.00001 -0.00001 2.09059 A71 2.10088 -0.00001 0.00007 -0.00010 -0.00003 2.10085 A72 2.06804 -0.00000 -0.00002 0.00002 0.00000 2.06804 A73 2.07455 0.00002 -0.00006 0.00011 0.00005 2.07460 A74 2.14060 -0.00002 0.00007 -0.00013 -0.00005 2.14054 A75 2.06133 0.00001 -0.00005 0.00009 0.00004 2.06137 A76 2.09967 -0.00000 0.00004 -0.00007 -0.00003 2.09965 A77 2.12219 -0.00000 0.00001 -0.00002 -0.00001 2.12217 A78 2.07935 -0.00001 0.00003 -0.00007 -0.00004 2.07931 A79 2.12248 -0.00000 0.00002 -0.00003 -0.00001 2.12247 A80 2.08136 0.00001 -0.00005 0.00010 0.00005 2.08141 A81 2.07804 -0.00002 -0.00002 -0.00003 -0.00005 2.07799 A82 2.05366 0.00001 0.00009 -0.00011 -0.00002 2.05364 A83 2.15148 0.00002 -0.00007 0.00014 0.00007 2.15155 A84 3.14220 -0.00007 0.00030 -0.00109 -0.00079 3.14141 A85 3.14107 0.00005 0.00046 0.00155 0.00200 3.14308 D1 -0.00083 0.00006 0.00087 0.00060 0.00146 0.00063 D2 3.11262 0.00004 0.00033 0.00064 0.00097 3.11358 D3 0.00807 -0.00006 -0.00088 -0.00065 -0.00152 0.00655 D4 -3.11410 -0.00002 -0.00035 -0.00013 -0.00049 -3.11459 D5 1.27056 0.00001 0.00136 -0.00059 0.00077 1.27133 D6 -0.83686 -0.00000 0.00154 -0.00075 0.00079 -0.83608 D7 -2.93566 -0.00001 0.00148 -0.00073 0.00075 -2.93491 D8 0.00111 -0.00000 -0.00011 0.00002 -0.00009 0.00102 D9 3.11752 0.00000 0.00057 0.00002 0.00059 3.11812 D10 -0.00170 0.00000 0.00014 0.00002 0.00016 -0.00154 D11 -3.13436 0.00001 -0.00025 0.00036 0.00011 -3.13426 D12 -3.11535 -0.00000 -0.00064 0.00004 -0.00060 -3.11595 D13 0.03517 0.00000 -0.00103 0.00037 -0.00065 0.03452 D14 -1.56222 0.00001 0.00035 0.00080 0.00114 -1.56107 D15 2.57836 0.00000 0.00067 0.00044 0.00111 2.57947 D16 0.53855 0.00001 0.00054 0.00066 0.00121 0.53976 D17 1.54861 0.00001 0.00119 0.00079 0.00198 1.55059 D18 -0.59401 0.00001 0.00152 0.00044 0.00196 -0.59205 D19 -2.63381 0.00002 0.00139 0.00066 0.00205 -2.63176 D20 -0.00019 -0.00000 0.00006 -0.00007 -0.00001 -0.00020 D21 3.13424 0.00000 0.00007 0.00005 0.00012 3.13435 D22 -0.00079 0.00000 0.00002 0.00008 0.00010 -0.00068 D23 -3.13509 -0.00000 0.00001 -0.00004 -0.00002 -3.13511 D24 0.00146 -0.00000 -0.00010 -0.00006 -0.00015 0.00131 D25 3.13373 -0.00001 0.00031 -0.00041 -0.00010 3.13363 D26 -0.00665 -0.00004 -0.00060 -0.00037 -0.00098 -0.00763 D27 -3.11981 -0.00002 -0.00008 -0.00041 -0.00049 -3.12030 D28 0.01324 -0.00001 -0.00010 -0.00014 -0.00024 0.01300 D29 -3.14073 0.00000 0.00023 -0.00001 0.00022 -3.14051 D30 0.92548 0.00001 0.00080 -0.00033 0.00047 0.92595 D31 3.04065 0.00001 0.00086 -0.00049 0.00038 3.04103 D32 -1.12386 -0.00000 0.00067 -0.00036 0.00031 -1.12355 D33 3.05157 0.00001 0.00033 0.00017 0.00050 3.05207 D34 -1.11644 0.00001 0.00039 0.00001 0.00040 -1.11604 D35 1.00223 -0.00000 0.00020 0.00014 0.00034 1.00257 D36 -1.14109 -0.00000 0.00055 -0.00029 0.00026 -1.14082 D37 0.97408 -0.00000 0.00061 -0.00044 0.00017 0.97425 D38 3.09276 -0.00001 0.00042 -0.00031 0.00010 3.09286 D39 -1.05561 -0.00001 0.00059 -0.00008 0.00051 -1.05510 D40 1.07412 0.00001 0.00029 0.00018 0.00047 1.07459 D41 3.13971 -0.00001 0.00043 0.00001 0.00043 3.14015 D42 3.11821 -0.00002 0.00066 -0.00012 0.00054 3.11876 D43 -1.03524 0.00000 0.00037 0.00014 0.00050 -1.03473 D44 1.03036 -0.00001 0.00050 -0.00003 0.00047 1.03082 D45 1.00779 0.00001 0.00077 -0.00010 0.00067 1.00846 D46 3.13753 0.00003 0.00047 0.00016 0.00063 3.13816 D47 -1.08007 0.00001 0.00060 -0.00001 0.00059 -1.07947 D48 -0.01001 0.00000 0.00021 0.00030 0.00051 -0.00950 D49 -3.13600 0.00000 0.00053 -0.00016 0.00036 -3.13564 D50 2.06748 0.00000 0.00026 0.00030 0.00056 2.06804 D51 -1.05851 0.00001 0.00057 -0.00016 0.00042 -1.05810 D52 -2.10673 0.00000 -0.00001 0.00054 0.00053 -2.10621 D53 1.05046 0.00000 0.00030 0.00008 0.00038 1.05084 D54 1.00302 -0.00001 -0.00056 0.00068 0.00012 1.00315 D55 3.09698 -0.00001 -0.00061 0.00075 0.00014 3.09712 D56 -1.09538 -0.00002 -0.00045 0.00047 0.00003 -1.09535 D57 -1.14129 0.00001 -0.00044 0.00088 0.00044 -1.14085 D58 0.95266 0.00002 -0.00049 0.00095 0.00046 0.95312 D59 3.04349 0.00000 -0.00033 0.00068 0.00035 3.04384 D60 3.07939 0.00001 -0.00063 0.00102 0.00039 3.07978 D61 -1.10984 0.00001 -0.00068 0.00109 0.00041 -1.10943 D62 0.98099 0.00000 -0.00052 0.00082 0.00030 0.98128 D63 2.38859 0.00001 -0.00076 -0.00002 -0.00079 2.38781 D64 -0.78397 -0.00001 -0.00134 0.00002 -0.00132 -0.78529 D65 -1.74157 0.00001 -0.00076 -0.00023 -0.00099 -1.74256 D66 1.36905 -0.00002 -0.00133 -0.00019 -0.00152 1.36753 D67 0.32795 0.00001 -0.00061 -0.00034 -0.00094 0.32701 D68 -2.84461 -0.00002 -0.00118 -0.00029 -0.00148 -2.84609 D69 -0.01359 0.00005 0.00074 0.00058 0.00133 -0.01226 D70 3.14139 0.00004 0.00039 0.00045 0.00083 -3.14097 D71 3.10666 0.00001 0.00017 0.00002 0.00019 3.10685 D72 -0.02155 -0.00001 -0.00019 -0.00012 -0.00031 -0.02186 D73 2.84281 -0.00001 -0.00022 0.00031 0.00009 2.84290 D74 -0.30048 -0.00000 -0.00019 0.00032 0.00013 -0.30036 D75 -0.31283 0.00001 0.00015 0.00046 0.00061 -0.31222 D76 2.82707 0.00001 0.00018 0.00047 0.00065 2.82771 D77 3.12958 0.00000 0.00004 -0.00004 0.00000 3.12958 D78 -0.02972 0.00000 -0.00008 0.00017 0.00010 -0.02962 D79 -0.01033 -0.00000 0.00002 -0.00005 -0.00003 -0.01036 D80 3.11355 0.00000 -0.00010 0.00017 0.00006 3.11362 D81 -3.13278 -0.00000 -0.00003 0.00001 -0.00003 -3.13281 D82 0.00095 -0.00000 0.00003 -0.00009 -0.00006 0.00088 D83 0.00714 0.00000 -0.00000 0.00001 0.00001 0.00715 D84 3.14088 -0.00000 0.00006 -0.00009 -0.00003 3.14085 D85 0.00657 0.00000 -0.00002 0.00008 0.00006 0.00663 D86 3.13911 0.00000 -0.00007 0.00012 0.00005 3.13917 D87 -3.11751 -0.00000 0.00010 -0.00013 -0.00004 -3.11755 D88 0.01502 -0.00000 0.00005 -0.00010 -0.00004 0.01498 D89 3.13859 -0.00000 -0.00003 -0.00006 -0.00009 3.13851 D90 0.00047 -0.00000 0.00001 -0.00008 -0.00006 0.00040 D91 0.00603 -0.00000 0.00001 -0.00009 -0.00008 0.00595 D92 -3.13210 -0.00000 0.00006 -0.00011 -0.00006 -3.13216 D93 3.14146 0.00000 0.00004 0.00002 0.00006 3.14152 D94 0.00325 0.00000 -0.00002 0.00010 0.00008 0.00333 D95 -0.00360 0.00000 -0.00000 0.00004 0.00004 -0.00356 D96 3.14137 0.00000 -0.00006 0.00012 0.00005 3.14143 D97 -0.00026 -0.00000 -0.00000 -0.00001 -0.00001 -0.00028 D98 -3.13396 0.00000 -0.00006 0.00009 0.00003 -3.13393 D99 3.13794 -0.00000 0.00006 -0.00009 -0.00003 3.13791 D100 0.00424 0.00000 -0.00000 0.00001 0.00001 0.00425 D101 -3.12660 0.00000 0.00004 -0.00015 -0.00011 -3.12672 D102 0.01482 0.00000 -0.00003 0.00006 0.00003 0.01485 D103 0.00020 -0.00000 -0.00026 0.00028 0.00003 0.00022 D104 -3.14156 0.00000 -0.00033 0.00050 0.00017 -3.14139 D105 -0.01193 0.00000 -0.00028 0.00062 0.00034 -0.01159 D106 3.12663 0.00000 0.00007 0.00001 0.00007 3.12670 D107 -3.13846 0.00001 0.00002 0.00018 0.00019 -3.13826 D108 0.00009 0.00000 0.00037 -0.00044 -0.00007 0.00002 D109 3.14088 0.00000 0.00008 -0.00006 0.00001 3.14090 D110 -0.00029 -0.00000 0.00001 -0.00002 -0.00001 -0.00029 D111 -0.00054 -0.00000 0.00015 -0.00028 -0.00013 -0.00067 D112 3.14147 -0.00001 0.00009 -0.00024 -0.00015 3.14133 D113 -3.14109 0.00000 0.00007 -0.00007 0.00000 -3.14109 D114 0.00054 -0.00000 -0.00000 -0.00003 -0.00003 0.00051 D115 0.00008 0.00000 0.00014 -0.00012 0.00002 0.00010 D116 -3.14147 0.00000 0.00006 -0.00008 -0.00001 -3.14149 D117 0.00021 -0.00000 -0.00003 -0.00003 -0.00006 0.00015 D118 -3.14089 -0.00000 -0.00002 -0.00007 -0.00009 -3.14098 D119 -3.14143 -0.00000 0.00004 -0.00007 -0.00003 -3.14145 D120 0.00066 -0.00000 0.00005 -0.00011 -0.00006 0.00060 D121 3.13829 -0.00000 0.00012 -0.00029 -0.00017 3.13811 D122 -0.00030 0.00000 -0.00023 0.00032 0.00009 -0.00021 D123 -0.00379 -0.00000 0.00011 -0.00025 -0.00014 -0.00393 D124 3.14081 0.00000 -0.00024 0.00035 0.00012 3.14093 Item Value Threshold Converged? Maximum Force 0.000077 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.007247 0.000006 NO RMS Displacement 0.001326 0.000004 NO Predicted change in Energy=-5.613902D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978857 7.924282 6.672785 2 9 0 -1.989280 10.820346 2.821910 3 9 0 2.366703 9.375725 -0.055315 4 8 0 1.083967 8.418449 4.469779 5 7 0 1.125993 11.196365 5.090391 6 7 0 2.141766 10.917704 5.938788 7 7 0 2.704391 12.619801 4.568542 8 7 0 -0.492591 7.381817 6.489563 9 7 0 3.770126 4.256811 11.989896 10 6 0 3.060130 11.794575 5.587144 11 6 0 1.482626 12.210438 4.284370 12 6 0 -0.102250 10.427765 5.115990 13 6 0 -0.055586 9.191354 4.179526 14 6 0 -1.351649 8.339289 4.373529 15 6 0 -1.369367 7.118014 3.443483 16 6 0 -1.478896 7.879175 5.802870 17 6 0 -2.194241 7.227215 8.033454 18 6 0 -0.874710 7.012446 7.764918 19 6 0 2.986476 4.725051 11.278422 20 6 0 0.121204 6.430285 8.681757 21 6 0 -0.114009 6.372551 10.059755 22 6 0 0.818954 5.811894 10.913819 23 6 0 2.014661 5.303708 10.396931 24 6 0 2.264912 5.363080 9.023370 25 6 0 1.322697 5.922880 8.177464 26 6 0 0.069341 9.649558 2.729805 27 6 0 1.178239 9.294736 1.965865 28 6 0 1.282735 9.734345 0.658063 29 6 0 0.320286 10.525444 0.057854 30 6 0 -0.791299 10.886630 0.808518 31 6 0 -0.893161 10.446455 2.114724 32 1 0 4.017857 11.845849 6.085962 33 1 0 0.829360 12.615132 3.524986 34 1 0 0.912017 7.973125 5.322556 35 1 0 -2.208132 8.974872 4.140393 36 1 0 -2.744458 7.000747 8.933928 37 1 0 -1.027088 6.783420 10.474818 38 1 0 0.629855 5.773207 11.980141 39 1 0 3.192225 4.968910 8.624249 40 1 0 1.511297 5.963549 7.111962 41 1 0 1.953025 8.676942 2.398474 42 1 0 0.440712 10.848118 -0.969030 43 1 0 -1.579547 11.504024 0.394889 44 1 0 -0.929687 11.081416 4.841302 45 1 0 -0.241130 10.104139 6.146770 46 1 0 -0.486925 6.499635 3.616175 47 1 0 -2.260038 6.513816 3.627204 48 1 0 -1.378014 7.427923 2.397216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918911 0.000000 3 F 8.714874 5.416635 0.000000 4 O 4.648008 4.234316 4.799818 0.000000 5 N 5.482726 3.871992 5.597533 2.846707 0.000000 6 N 5.976630 5.175901 6.193349 3.085968 1.352489 7 N 7.666489 5.321590 5.658455 4.504097 2.188570 8 N 2.551345 5.245497 7.415299 2.763995 4.373588 9 N 9.341883 12.661071 13.162826 9.004824 10.136668 10 C 7.254457 5.838851 6.178108 4.068409 2.084588 11 C 6.631780 4.015630 5.258332 3.817393 1.343578 12 C 4.118969 2.996299 5.826225 2.421167 1.449131 13 C 4.045655 2.869827 4.882146 1.407199 2.499174 14 C 2.847212 2.994952 5.874946 2.438803 3.849089 15 C 3.697150 3.804985 5.594378 2.960281 5.056884 16 C 1.734552 4.218661 7.165655 2.938744 4.277478 17 C 1.718413 6.333466 9.531342 4.986529 5.953127 18 C 2.540006 6.338430 8.789077 4.083038 5.353604 19 C 8.187317 11.550903 12.266477 7.976111 9.145000 20 C 3.984767 7.620012 9.489694 4.756098 6.051696 21 C 4.699658 8.699765 10.839171 6.071959 7.035721 22 C 6.072225 9.922186 11.636938 6.956294 7.937199 23 C 6.758098 10.190475 11.222954 6.760099 7.979506 24 C 6.291432 9.291825 9.926439 5.609377 7.126898 25 C 4.977252 7.977238 8.988366 4.475688 6.113784 26 C 5.274010 2.370053 3.620738 2.360636 3.013551 27 C 6.427651 3.618491 2.346097 2.654496 3.658085 28 C 7.590414 4.070346 1.346292 4.037359 4.669861 29 C 7.836307 3.614010 2.349997 4.948507 5.140596 30 C 6.924634 2.343779 3.605831 4.797225 4.701742 31 C 5.611364 1.356976 4.059833 3.683494 3.673410 32 H 8.042205 6.913132 6.822251 4.792372 3.126639 33 H 6.812873 3.414719 5.067123 4.309247 2.133397 34 H 4.118787 4.772570 5.744988 0.977297 3.238667 35 H 2.847941 2.278611 6.220431 3.354999 4.117513 36 H 2.453697 7.246820 10.609947 6.049409 6.881597 37 H 4.423395 8.705722 11.363167 6.571938 7.287105 38 H 6.768896 10.779920 12.682546 7.975529 8.782110 39 H 7.115102 9.734189 9.769152 5.796869 7.452427 40 H 4.919231 7.365260 7.984016 3.631842 5.622950 41 H 6.569604 4.507244 2.584667 2.261058 3.778610 42 H 8.867898 4.502983 2.590803 5.991470 6.107984 43 H 7.361019 2.554551 4.506132 5.763662 5.427922 44 H 4.185801 2.295395 6.144300 3.359200 2.073904 45 H 3.538873 3.824092 6.767365 2.722082 2.043995 46 H 4.193115 4.642895 5.467625 2.622631 5.180163 47 H 3.432446 4.389534 6.569490 3.939535 5.960905 48 H 4.592338 3.473118 4.881777 3.367196 5.265396 6 7 8 9 10 6 N 0.000000 7 N 2.256382 0.000000 8 N 4.443611 6.430202 0.000000 9 N 9.145215 11.231737 7.628242 0.000000 10 C 1.317554 1.358345 5.736603 9.915504 0.000000 11 C 2.200620 1.319485 5.663916 11.307873 2.087745 12 C 2.439804 3.603049 3.364055 10.016315 3.477183 13 C 3.302066 4.418491 2.966761 9.999384 4.297189 14 C 4.615432 5.900194 2.476356 10.045311 5.733730 15 C 5.743888 6.937646 3.180713 10.375068 6.788663 16 C 4.728671 6.441816 1.300658 8.885553 5.998304 17 C 6.066983 8.067354 2.302849 7.749220 7.379270 18 C 5.261645 7.380326 1.381658 6.857002 6.564633 19 C 8.220351 10.364803 6.488103 1.157390 9.076025 20 C 5.634135 7.867751 2.467361 5.383532 6.854890 21 C 6.536765 8.782081 3.729371 4.825796 7.712181 22 C 7.250521 9.495527 4.874305 3.505088 8.317981 23 C 7.169948 9.379290 5.086489 2.591368 8.146067 24 C 6.354814 8.526350 4.254326 3.505678 7.335131 25 C 5.534511 7.731892 2.876243 4.827042 6.648701 26 C 4.025011 4.375705 4.426534 11.336967 4.659432 27 C 4.398469 4.489892 5.187946 11.514329 4.785851 28 C 5.479447 5.063478 6.533955 12.829690 5.630233 29 C 6.169040 5.515125 7.204863 13.912972 6.300039 30 C 5.909612 5.418627 6.681858 13.776223 6.204284 31 C 4.904725 4.866934 5.356462 12.552966 5.431725 32 H 2.098293 2.150990 6.358822 9.618280 1.081060 33 H 3.229568 2.145873 6.158235 12.254156 3.146767 34 H 3.250011 5.037137 1.919499 8.150657 4.391796 35 H 5.092194 6.132023 3.316551 10.936836 6.148040 36 H 6.941801 8.962161 3.345301 7.701164 8.238628 37 H 6.907207 9.103372 4.065221 5.629607 8.105947 38 H 8.077726 10.301037 5.830434 3.487242 9.112272 39 H 6.610848 8.673113 4.894575 3.488357 7.472025 40 H 5.130056 7.224829 2.532673 5.639992 6.222926 41 H 4.194099 4.562882 4.939170 10.716100 4.594882 42 H 7.114519 6.239216 8.277494 14.915231 7.123241 43 H 6.702743 6.084116 7.437682 14.682823 6.969256 44 H 3.265747 3.955698 4.073678 10.943760 4.121106 45 H 2.526526 4.182757 2.755318 9.188229 3.750875 46 H 5.641266 6.967636 3.005768 9.657741 6.671035 47 H 6.641802 7.925575 3.474248 10.554221 7.748030 48 H 6.091811 6.952431 4.187291 11.339260 6.995743 11 12 13 14 15 11 C 0.000000 12 C 2.526133 0.000000 13 C 3.389979 1.551726 0.000000 14 C 4.798632 2.544402 1.563148 0.000000 15 C 5.896927 3.918841 2.562522 1.535191 0.000000 16 C 5.462261 2.976956 2.526434 1.506954 2.481545 17 C 7.239303 4.809527 4.825396 3.916851 4.664780 18 C 6.685086 4.390662 4.274767 3.672806 4.350934 19 C 10.354195 8.946326 8.921677 8.919619 9.278249 20 C 7.389226 5.361387 5.284396 4.937046 5.489470 21 C 8.365719 6.394193 6.521208 6.142718 6.775447 22 C 9.237502 7.467912 7.585267 7.339935 7.893074 23 C 9.238474 7.656737 7.619438 7.538446 7.943160 24 C 8.363995 6.820712 6.595697 6.599875 6.886429 25 C 7.396969 5.630016 5.344726 5.240332 5.575493 26 C 3.312425 2.515736 1.525533 2.537291 2.997988 27 C 3.737571 3.584228 2.536397 3.620782 3.662209 28 C 4.395577 4.719335 3.806133 4.763491 4.651602 29 C 4.696135 5.076693 4.348478 5.118563 5.091954 30 C 4.359444 4.386304 3.844338 4.417266 4.634617 31 C 3.669246 3.103786 2.557385 3.122909 3.615369 32 H 3.131462 4.463977 5.222431 6.637770 7.639195 33 H 1.080369 2.860728 3.596361 4.874389 5.921094 34 H 4.399801 2.663957 1.930506 2.481716 3.076823 35 H 4.910328 2.738143 2.163759 1.091733 2.153401 36 H 8.162568 5.770821 5.884992 4.952661 5.661238 37 H 8.606558 6.546267 6.809748 6.304903 7.047608 38 H 10.069263 8.325711 8.544188 8.268718 8.870170 39 H 8.613769 7.277399 6.937786 7.076360 7.229599 40 H 6.857093 5.149433 4.633900 4.619482 4.805075 41 H 4.032800 3.830721 2.733365 3.864676 3.815834 42 H 5.526275 6.123640 5.431281 6.168445 6.054778 43 H 5.000399 5.062562 4.689816 5.088915 5.345577 44 H 2.721051 1.089663 2.185025 2.813562 4.225609 45 H 3.297934 1.089279 2.176615 2.737214 4.183016 46 H 6.077738 4.222277 2.783662 2.169253 1.091292 47 H 6.847694 4.710789 3.511963 2.171295 1.091835 48 H 5.883627 4.244804 2.834631 2.176487 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431518 0.000000 18 C 2.228428 1.363598 0.000000 19 C 7.737553 6.605336 5.699618 0.000000 20 C 3.598277 2.533116 1.473550 4.226142 0.000000 21 C 4.717405 3.027162 2.500882 3.716506 1.399120 22 C 5.972904 4.402156 3.771658 2.452002 2.418960 23 C 6.320077 5.196225 4.265647 1.433979 2.792164 24 C 5.542423 4.933454 3.763155 2.452141 2.418907 25 C 4.161095 3.753782 2.487156 3.717377 1.398341 26 C 3.869757 6.254618 5.761766 10.287823 6.766989 27 C 4.877170 7.243197 6.561437 10.529742 7.377371 28 C 6.126769 8.530619 7.910164 11.865403 8.754749 29 C 6.576093 8.989514 8.553829 12.909465 9.548909 30 C 5.870360 8.219445 7.962899 12.722245 9.092830 31 C 4.531713 6.862046 6.611916 11.478650 7.764308 32 H 6.784463 7.982147 7.079398 8.873057 7.158937 33 H 5.739868 7.648405 7.229866 11.270417 8.083693 34 H 2.440491 4.189772 3.174969 7.094061 3.780208 35 H 2.120416 4.267367 4.332010 9.797775 5.703044 36 H 3.489529 1.079296 2.205149 6.596897 2.932752 37 H 4.819950 2.742163 2.723827 4.581632 2.158320 38 H 6.858616 5.066162 4.644087 2.672958 3.401443 39 H 6.184594 5.870518 4.631895 2.673281 3.401484 40 H 3.784786 4.022065 2.686925 4.590143 2.148129 41 H 4.899431 7.145245 6.290099 9.774402 6.919731 42 H 7.639250 10.054782 9.629359 13.927417 10.618711 43 H 6.511214 8.775911 8.659583 13.610816 9.864459 44 H 3.388302 5.161764 5.010696 9.857800 6.122621 45 H 2.569202 3.956124 3.546603 8.104683 4.478241 46 H 2.769255 4.791311 4.198264 8.597889 5.102426 47 H 2.684755 4.464114 4.391861 9.448107 5.588005 48 H 3.436900 5.698569 5.407232 10.258173 6.537461 21 22 23 24 25 21 C 0.000000 22 C 1.383540 0.000000 23 C 2.405691 1.398264 0.000000 24 C 2.784312 2.421988 1.397434 0.000000 25 C 2.410259 2.784550 2.405873 1.384450 0.000000 26 C 8.031224 9.070153 9.025271 7.924859 6.718334 27 C 8.701731 9.608599 9.365404 8.151512 7.069246 28 C 10.081883 10.990053 10.724357 9.489520 8.430318 29 C 10.838504 11.845599 11.706151 10.526730 9.387038 30 C 10.316056 11.422039 11.444654 10.360204 9.132861 31 C 8.962549 10.091312 10.173408 9.140214 7.882231 32 H 7.925928 8.363600 8.086833 7.329903 6.835190 33 H 9.086417 10.043855 10.103737 9.213322 8.165486 34 H 5.104471 5.995149 5.838741 4.726382 3.538737 35 H 6.796784 8.065171 8.393670 7.542985 6.170847 36 H 2.929398 4.246321 5.260183 5.271028 4.275019 37 H 1.083883 2.131773 3.383467 3.867988 3.397036 38 H 2.144861 1.083650 2.155150 3.403544 3.868176 39 H 3.868084 3.403699 2.154333 1.083779 2.145882 40 H 3.390927 3.867358 3.388184 2.140556 1.082829 41 H 8.263055 9.055701 8.680889 7.414054 6.432643 42 H 11.915222 12.911574 12.743739 11.543891 10.425652 43 H 11.040355 12.198403 12.304597 11.266842 10.007030 44 H 7.076086 8.228067 8.539094 7.771392 6.543218 45 H 5.408545 6.501685 6.796808 6.085451 4.904304 46 H 6.455613 7.445396 7.325765 6.172692 4.940925 47 H 6.782559 7.941515 8.097322 7.135683 5.821517 48 H 7.837476 8.942637 8.945277 7.838393 6.555170 26 27 28 29 30 26 C 0.000000 27 C 1.392537 0.000000 28 C 2.402421 1.383663 0.000000 29 C 2.823025 2.427186 1.382894 0.000000 30 C 2.441801 2.784360 2.377396 1.389090 0.000000 31 C 1.392760 2.374725 2.713575 2.389437 1.382138 32 H 5.628345 5.616655 6.434395 7.193997 7.204131 33 H 3.163001 3.684781 4.089466 4.080069 3.604644 34 H 3.200451 3.617306 4.999682 5.880609 5.636163 35 H 2.762580 4.037128 4.988946 5.046216 4.094341 36 H 7.309228 8.318885 9.601083 10.029997 9.216139 37 H 8.330795 9.141798 10.507708 11.150395 10.503775 38 H 10.045347 10.629564 12.012757 12.838245 12.368183 39 H 8.148947 8.191641 9.477112 10.606896 10.581754 40 H 5.905015 6.139222 7.478232 8.484682 8.322985 41 H 2.145700 1.081255 2.143927 3.400191 3.865488 42 H 3.905873 3.401551 2.144044 1.083103 2.163102 43 H 3.407302 3.867079 3.375453 2.163464 1.083328 44 H 2.739835 3.987946 4.920254 4.975230 4.039856 45 H 3.461024 4.488843 5.708312 6.129240 5.423276 46 H 3.319202 3.648135 4.727100 5.433266 5.217404 47 H 4.008018 4.723909 5.633724 5.957474 5.405894 48 H 2.672286 3.194603 3.927318 4.236918 3.851084 31 32 33 34 35 31 C 0.000000 32 H 6.468937 0.000000 33 H 3.107906 4.161359 0.000000 34 H 4.434661 5.022651 4.978586 0.000000 35 H 2.828080 7.126759 4.780856 3.483725 0.000000 36 H 7.861409 8.792885 8.576139 5.230425 5.211794 37 H 9.128359 8.386997 9.260423 5.632170 6.806047 38 H 11.022036 9.115749 10.878483 7.017314 8.931208 39 H 9.437573 7.376779 9.489485 5.012567 8.081866 40 H 7.130936 6.475875 7.587818 2.756720 5.633156 41 H 3.363401 5.282336 4.247469 3.182657 4.520871 42 H 3.383798 7.972726 4.844540 6.933381 6.052407 43 H 2.132466 7.989749 4.103036 6.554162 4.562952 44 H 2.799774 5.158656 2.679406 3.644853 2.561879 45 H 4.098746 4.601762 3.784810 2.559356 3.028183 46 H 4.242260 7.414507 6.256216 2.653290 3.060092 47 H 4.429627 8.595815 6.839656 3.881460 2.514529 48 H 3.070247 7.889255 5.749044 3.754877 2.474028 36 37 38 39 40 36 H 0.000000 37 H 2.317528 0.000000 38 H 4.708743 2.456010 0.000000 39 H 6.282393 4.951732 4.298214 0.000000 40 H 4.744132 4.292364 4.950994 2.470190 0.000000 41 H 8.221200 8.814411 10.099049 7.351557 5.456610 42 H 11.091265 12.232656 13.909405 11.583044 9.503031 43 H 9.723771 11.144249 13.112657 11.541226 9.239548 44 H 6.057628 7.086520 9.031738 8.286349 6.107935 45 H 4.864766 5.511525 7.317363 6.655555 4.598595 46 H 5.798799 6.885732 8.469406 6.400005 4.062119 47 H 5.350990 6.962951 8.869698 7.555419 5.164233 48 H 6.691656 8.110869 9.929858 8.106156 5.720257 41 42 43 44 45 41 H 0.000000 42 H 4.282661 0.000000 43 H 4.948314 2.524269 0.000000 44 H 4.478720 5.974309 4.513480 0.000000 45 H 4.571754 7.187004 6.069199 1.770150 0.000000 46 H 3.489530 6.387012 6.050985 4.763370 4.410984 47 H 4.892728 6.870633 5.984405 4.909872 4.828523 48 H 3.557509 5.131969 4.545825 4.418435 4.744871 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772461 1.768171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298962 0.0724713 0.0654953 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5177462206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000270 0.000366 -0.000482 Rot= 1.000000 -0.000013 0.000005 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 2447 2180. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817501 A.U. after 8 cycles NFock= 8 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 -0.000008148 0.000031453 0.000008232 2 9 0.000001863 -0.000014715 -0.000000837 3 9 0.000009644 -0.000003862 -0.000003728 4 8 0.000001863 -0.000015052 -0.000017198 5 7 0.000005865 0.000031332 -0.000018308 6 7 0.000005297 -0.000000945 0.000007465 7 7 0.000002959 0.000026376 -0.000014659 8 7 -0.000020095 -0.000008073 0.000019200 9 7 0.000035285 0.000029099 0.000017533 10 6 -0.000018515 -0.000036295 0.000013059 11 6 0.000017178 -0.000001437 0.000000237 12 6 -0.000007001 -0.000026289 0.000013903 13 6 0.000016671 0.000028523 -0.000017270 14 6 -0.000048844 -0.000033194 -0.000017516 15 6 0.000025263 0.000007498 -0.000002425 16 6 0.000021443 0.000000505 -0.000017819 17 6 0.000000779 -0.000016414 -0.000027186 18 6 0.000011850 0.000008262 0.000012309 19 6 -0.000055284 -0.000069353 -0.000023864 20 6 0.000002213 0.000001260 0.000005474 21 6 -0.000005436 -0.000003314 -0.000020561 22 6 0.000027402 -0.000009877 0.000011823 23 6 0.000007472 0.000035265 0.000006408 24 6 0.000017815 -0.000008781 0.000014792 25 6 -0.000019252 0.000006718 0.000001538 26 6 -0.000021767 0.000004092 0.000020398 27 6 -0.000005380 0.000009955 -0.000011053 28 6 0.000005745 -0.000001493 0.000020046 29 6 -0.000017992 -0.000001355 0.000004272 30 6 0.000004114 0.000004162 -0.000015763 31 6 0.000010610 -0.000003419 0.000034971 32 1 0.000000527 0.000000620 -0.000003021 33 1 -0.000009133 -0.000001087 0.000007056 34 1 0.000013897 0.000010861 0.000007585 35 1 -0.000003870 -0.000000172 0.000001461 36 1 0.000002383 -0.000000769 -0.000003955 37 1 0.000001983 -0.000003872 -0.000003872 38 1 0.000004264 -0.000000595 -0.000006850 39 1 -0.000007330 0.000002775 0.000004256 40 1 -0.000008124 0.000000886 0.000001228 41 1 0.000006980 -0.000005946 -0.000003278 42 1 0.000000756 0.000002089 -0.000002202 43 1 0.000004242 0.000000790 0.000000714 44 1 0.000010426 0.000002243 -0.000005813 45 1 0.000001540 0.000014294 0.000000932 46 1 -0.000010586 -0.000002723 -0.000005390 47 1 -0.000008817 0.000001084 -0.000000759 48 1 -0.000002756 0.000008886 0.000008437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069353 RMS 0.000015856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080030 RMS 0.000010511 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= -3.55D-07 DEPred=-5.61D-07 R= 6.33D-01 Trust test= 6.33D-01 RLast= 7.07D-03 DXMaxT set to 1.01D-01 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00216 0.00302 0.00335 0.00740 0.00958 Eigenvalues --- 0.01047 0.01115 0.01292 0.01564 0.01611 Eigenvalues --- 0.01811 0.01815 0.01973 0.02116 0.02126 Eigenvalues --- 0.02152 0.02181 0.02185 0.02212 0.02213 Eigenvalues --- 0.02227 0.02228 0.02238 0.02244 0.02249 Eigenvalues --- 0.02263 0.02270 0.02277 0.02291 0.02302 Eigenvalues --- 0.02325 0.02401 0.02487 0.02528 0.02574 Eigenvalues --- 0.03083 0.04417 0.04550 0.04801 0.05133 Eigenvalues --- 0.05404 0.05538 0.05616 0.05841 0.06027 Eigenvalues --- 0.06932 0.08032 0.08429 0.09602 0.12751 Eigenvalues --- 0.15636 0.15837 0.15974 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16020 0.16134 0.16352 0.17315 Eigenvalues --- 0.18671 0.19245 0.20867 0.21957 0.22032 Eigenvalues --- 0.22352 0.22890 0.23191 0.23499 0.23710 Eigenvalues --- 0.23787 0.24352 0.24661 0.24928 0.24993 Eigenvalues --- 0.24995 0.25017 0.25188 0.25354 0.25851 Eigenvalues --- 0.26432 0.27775 0.28977 0.29636 0.30558 Eigenvalues --- 0.30757 0.32791 0.33546 0.34575 0.34645 Eigenvalues --- 0.34697 0.34747 0.34945 0.35044 0.35386 Eigenvalues --- 0.35468 0.35533 0.35576 0.35596 0.35614 Eigenvalues --- 0.35650 0.35839 0.35932 0.36100 0.36299 Eigenvalues --- 0.38364 0.40291 0.40413 0.42177 0.42795 Eigenvalues --- 0.43330 0.43512 0.44337 0.46079 0.46585 Eigenvalues --- 0.47032 0.47088 0.47237 0.47323 0.47686 Eigenvalues --- 0.48209 0.48571 0.49357 0.50537 0.52359 Eigenvalues --- 0.52429 0.53300 0.54069 0.55956 0.60215 Eigenvalues --- 0.64529 0.65056 1.29747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.92992959D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96637 0.30244 -0.07595 -0.09075 -0.06994 RFO-DIIS coefs: -0.05981 0.01463 0.00633 0.00363 0.00306 Iteration 1 RMS(Cart)= 0.00153675 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27783 0.00000 -0.00006 0.00004 -0.00002 3.27781 R2 3.24733 0.00000 0.00000 -0.00001 -0.00001 3.24732 R3 2.56431 -0.00001 0.00003 -0.00003 0.00001 2.56432 R4 2.54412 0.00001 -0.00005 0.00004 -0.00001 2.54411 R5 2.65922 0.00001 -0.00011 0.00012 0.00001 2.65923 R6 1.84682 -0.00000 -0.00001 -0.00000 -0.00002 1.84681 R7 2.55583 -0.00000 0.00003 -0.00007 -0.00004 2.55579 R8 2.53900 -0.00000 -0.00000 0.00004 0.00003 2.53903 R9 2.73846 0.00001 -0.00004 0.00006 0.00002 2.73848 R10 2.48982 -0.00002 0.00003 -0.00004 -0.00001 2.48980 R11 2.56690 0.00002 -0.00002 0.00007 0.00005 2.56695 R12 2.49347 -0.00000 0.00004 -0.00006 -0.00002 2.49344 R13 2.45789 0.00001 0.00004 0.00001 0.00005 2.45794 R14 2.61095 0.00000 -0.00000 -0.00001 -0.00001 2.61094 R15 2.18715 0.00002 -0.00000 0.00003 0.00002 2.18718 R16 2.04291 -0.00000 0.00002 -0.00003 -0.00001 2.04290 R17 2.04160 0.00000 0.00001 -0.00001 -0.00000 2.04160 R18 2.93234 0.00001 0.00001 0.00003 0.00004 2.93238 R19 2.05917 -0.00000 -0.00002 -0.00001 -0.00003 2.05914 R20 2.05844 -0.00000 0.00000 -0.00001 -0.00001 2.05843 R21 2.95392 0.00004 0.00005 0.00010 0.00015 2.95407 R22 2.88284 -0.00004 0.00010 -0.00012 -0.00003 2.88281 R23 2.90109 -0.00001 -0.00000 -0.00001 -0.00002 2.90107 R24 2.84773 0.00000 0.00007 -0.00009 -0.00003 2.84770 R25 2.06308 0.00000 -0.00001 -0.00002 -0.00002 2.06305 R26 2.06224 -0.00001 -0.00000 -0.00001 -0.00001 2.06223 R27 2.06327 0.00001 -0.00002 0.00001 -0.00001 2.06326 R28 2.06214 -0.00001 0.00002 -0.00003 -0.00001 2.06213 R29 2.57683 -0.00000 -0.00000 0.00001 0.00001 2.57683 R30 2.03957 -0.00000 0.00001 -0.00001 -0.00000 2.03957 R31 2.78461 0.00002 -0.00002 0.00006 0.00004 2.78465 R32 2.70983 -0.00000 -0.00002 -0.00002 -0.00004 2.70979 R33 2.64395 -0.00001 0.00003 -0.00001 0.00002 2.64397 R34 2.64248 -0.00002 0.00004 -0.00002 0.00002 2.64250 R35 2.61451 0.00002 -0.00004 0.00006 0.00001 2.61453 R36 2.04824 -0.00000 0.00000 -0.00002 -0.00002 2.04823 R37 2.64234 -0.00002 0.00005 -0.00004 0.00002 2.64235 R38 2.04780 -0.00001 0.00001 -0.00002 -0.00001 2.04779 R39 2.64077 -0.00001 0.00002 -0.00001 0.00001 2.64078 R40 2.61623 0.00002 -0.00004 0.00005 0.00001 2.61624 R41 2.04805 -0.00001 0.00002 -0.00003 -0.00001 2.04804 R42 2.04625 -0.00000 0.00000 -0.00001 -0.00001 2.04624 R43 2.63151 0.00000 -0.00000 0.00001 0.00001 2.63152 R44 2.63193 -0.00003 0.00002 -0.00007 -0.00005 2.63189 R45 2.61474 -0.00002 0.00004 -0.00004 -0.00000 2.61474 R46 2.04328 0.00001 -0.00001 0.00002 0.00001 2.04329 R47 2.61329 0.00001 0.00000 0.00002 0.00003 2.61332 R48 2.62500 -0.00000 -0.00000 -0.00001 -0.00002 2.62498 R49 2.04677 0.00000 0.00000 0.00001 0.00001 2.04678 R50 2.61186 0.00001 -0.00003 0.00003 0.00001 2.61187 R51 2.04719 -0.00000 0.00000 -0.00001 -0.00001 2.04718 A1 1.56252 -0.00000 0.00009 -0.00010 -0.00002 1.56250 A2 1.86270 0.00001 -0.00020 0.00034 0.00014 1.86284 A3 1.90971 0.00001 -0.00013 0.00017 0.00004 1.90975 A4 2.11321 -0.00002 0.00025 -0.00025 -0.00000 2.11320 A5 2.25995 0.00001 -0.00010 0.00007 -0.00003 2.25992 A6 1.79154 -0.00001 0.00025 -0.00030 -0.00005 1.79149 A7 1.78801 -0.00001 0.00020 -0.00025 -0.00004 1.78797 A8 1.96042 0.00001 -0.00001 -0.00001 -0.00002 1.96040 A9 2.00636 0.00001 -0.00029 0.00034 0.00005 2.00641 A10 2.12459 -0.00000 0.00013 -0.00016 -0.00003 2.12456 A11 2.15221 -0.00001 0.00016 -0.00018 -0.00002 2.15219 A12 1.92915 0.00000 -0.00004 0.00004 -0.00000 1.92915 A13 2.14586 -0.00001 -0.00003 -0.00005 -0.00007 2.14579 A14 2.20813 0.00001 0.00007 0.00001 0.00007 2.20820 A15 1.96759 0.00000 -0.00008 0.00009 0.00000 1.96759 A16 1.89757 -0.00001 -0.00004 -0.00006 -0.00010 1.89747 A17 1.85705 -0.00000 0.00020 -0.00007 0.00013 1.85717 A18 1.92695 -0.00000 -0.00007 0.00002 -0.00005 1.92690 A19 1.91579 0.00001 0.00005 0.00003 0.00008 1.91587 A20 1.89648 0.00000 -0.00005 -0.00001 -0.00006 1.89642 A21 1.91507 -0.00000 0.00004 0.00003 0.00007 1.91515 A22 1.92457 0.00002 -0.00003 0.00009 0.00005 1.92463 A23 1.86990 -0.00000 0.00002 0.00003 0.00005 1.86996 A24 1.91187 0.00001 0.00006 -0.00003 0.00003 1.91190 A25 1.91415 -0.00000 -0.00002 -0.00010 -0.00012 1.91403 A26 1.92790 -0.00002 -0.00007 -0.00002 -0.00009 1.92781 A27 1.94767 -0.00001 -0.00012 0.00008 -0.00004 1.94763 A28 1.93281 0.00001 0.00008 -0.00018 -0.00010 1.93271 A29 1.88244 -0.00000 -0.00002 0.00007 0.00005 1.88250 A30 1.90789 0.00001 0.00003 0.00013 0.00016 1.90805 A31 1.90150 -0.00000 -0.00004 -0.00000 -0.00004 1.90146 A32 1.89026 -0.00001 0.00007 -0.00011 -0.00004 1.89022 A33 1.92365 0.00002 -0.00008 0.00019 0.00011 1.92376 A34 1.92591 -0.00000 0.00001 -0.00005 -0.00004 1.92587 A35 1.93373 -0.00002 0.00005 -0.00013 -0.00008 1.93365 A36 1.89593 -0.00000 0.00001 -0.00000 0.00001 1.89594 A37 1.89553 0.00000 -0.00001 0.00004 0.00003 1.89556 A38 1.88812 0.00000 0.00003 -0.00005 -0.00002 1.88810 A39 1.98331 -0.00001 -0.00005 0.00007 0.00002 1.98333 A40 2.14215 -0.00003 0.00023 -0.00018 0.00005 2.14220 A41 2.15734 0.00004 -0.00017 0.00010 -0.00007 2.15727 A42 1.92815 0.00002 -0.00010 0.00013 0.00003 1.92818 A43 2.10944 -0.00001 0.00004 -0.00006 -0.00003 2.10941 A44 2.24538 -0.00001 0.00006 -0.00007 -0.00000 2.24538 A45 1.99029 -0.00002 0.00007 -0.00008 -0.00001 1.99028 A46 2.08636 0.00001 -0.00004 0.00006 0.00002 2.08638 A47 2.20646 0.00000 -0.00003 0.00002 -0.00001 2.20646 A48 2.11237 0.00001 -0.00002 0.00005 0.00003 2.11240 A49 2.09403 -0.00000 -0.00003 0.00001 -0.00002 2.09402 A50 2.07678 -0.00001 0.00005 -0.00006 -0.00001 2.07677 A51 2.10754 0.00001 -0.00003 0.00003 0.00001 2.10755 A52 2.09802 -0.00001 0.00003 -0.00003 0.00000 2.09803 A53 2.07749 -0.00000 -0.00001 -0.00000 -0.00001 2.07748 A54 2.08947 0.00000 -0.00002 -0.00000 -0.00002 2.08945 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-1.10910 D62 0.98128 -0.00000 -0.00010 0.00032 0.00023 0.98151 D63 2.38781 -0.00001 -0.00129 0.00005 -0.00124 2.38657 D64 -0.78529 -0.00001 -0.00095 -0.00030 -0.00125 -0.78654 D65 -1.74256 -0.00000 -0.00137 0.00012 -0.00124 -1.74380 D66 1.36753 -0.00001 -0.00103 -0.00023 -0.00125 1.36628 D67 0.32701 -0.00001 -0.00136 0.00014 -0.00123 0.32578 D68 -2.84609 -0.00001 -0.00102 -0.00021 -0.00124 -2.84732 D69 -0.01226 -0.00001 -0.00021 0.00030 0.00009 -0.01217 D70 -3.14097 -0.00001 -0.00011 0.00021 0.00010 -3.14087 D71 3.10685 -0.00000 -0.00013 0.00009 -0.00003 3.10682 D72 -0.02186 0.00000 -0.00002 0.00000 -0.00002 -0.02188 D73 2.84290 0.00001 0.00019 0.00016 0.00035 2.84325 D74 -0.30036 0.00000 0.00019 0.00015 0.00033 -0.30002 D75 -0.31222 0.00000 0.00008 0.00026 0.00034 -0.31188 D76 2.82771 -0.00000 0.00008 0.00024 0.00032 2.82803 D77 3.12958 0.00000 -0.00002 0.00003 0.00001 3.12960 D78 -0.02962 0.00000 -0.00001 0.00005 0.00004 -0.02958 D79 -0.01036 0.00000 -0.00002 0.00005 0.00003 -0.01033 D80 3.11362 0.00000 -0.00001 0.00006 0.00006 3.11367 D81 -3.13281 -0.00000 0.00001 -0.00001 -0.00000 -3.13281 D82 0.00088 -0.00000 0.00001 -0.00003 -0.00002 0.00087 D83 0.00715 -0.00000 0.00001 -0.00003 -0.00002 0.00713 D84 3.14085 -0.00000 0.00001 -0.00004 -0.00003 3.14081 D85 0.00663 -0.00000 0.00001 -0.00005 -0.00004 0.00659 D86 3.13917 -0.00000 0.00003 -0.00002 0.00001 3.13918 D87 -3.11755 -0.00000 0.00000 -0.00007 -0.00007 -3.11762 D88 0.01498 -0.00000 0.00002 -0.00003 -0.00002 0.01497 D89 3.13851 0.00000 0.00004 0.00005 0.00009 3.13859 D90 0.00040 0.00000 0.00001 0.00004 0.00004 0.00045 D91 0.00595 0.00000 0.00002 0.00001 0.00004 0.00599 D92 -3.13216 0.00000 -0.00001 0.00000 -0.00001 -3.13216 D93 3.14152 -0.00000 -0.00005 -0.00003 -0.00008 3.14144 D94 0.00333 -0.00000 -0.00003 -0.00001 -0.00005 0.00328 D95 -0.00356 -0.00000 -0.00002 -0.00002 -0.00003 -0.00360 D96 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D97 -0.00028 0.00000 0.00001 0.00001 0.00002 -0.00026 D98 -3.13393 0.00000 0.00001 0.00002 0.00004 -3.13390 D99 3.13791 -0.00000 -0.00001 -0.00000 -0.00001 3.13790 D100 0.00425 0.00000 -0.00001 0.00001 0.00000 0.00425 D101 -3.12672 0.00000 -0.00015 0.00010 -0.00006 -3.12678 D102 0.01485 0.00000 -0.00019 0.00019 -0.00000 0.01485 D103 0.00022 0.00000 0.00011 -0.00010 0.00001 0.00023 D104 -3.14139 0.00000 0.00007 -0.00001 0.00006 -3.14133 D105 -0.01159 -0.00001 0.00006 -0.00010 -0.00003 -0.01162 D106 3.12670 0.00000 0.00014 -0.00004 0.00009 3.12679 D107 -3.13826 -0.00001 -0.00020 0.00010 -0.00010 -3.13836 D108 0.00002 0.00000 -0.00013 0.00016 0.00003 0.00005 D109 3.14090 -0.00000 -0.00005 0.00006 0.00001 3.14090 D110 -0.00029 -0.00000 0.00001 -0.00007 -0.00006 -0.00035 D111 -0.00067 -0.00000 -0.00001 -0.00004 -0.00005 -0.00072 D112 3.14133 -0.00000 0.00005 -0.00016 -0.00012 3.14121 D113 -3.14109 0.00000 -0.00005 0.00006 0.00001 -3.14108 D114 0.00051 -0.00000 0.00005 -0.00008 -0.00003 0.00048 D115 0.00010 0.00000 -0.00010 0.00019 0.00008 0.00018 D116 -3.14149 0.00000 -0.00001 0.00004 0.00004 -3.14145 D117 0.00015 -0.00000 0.00008 -0.00013 -0.00005 0.00010 D118 -3.14098 0.00000 0.00012 -0.00015 -0.00003 -3.14101 D119 -3.14145 0.00000 -0.00002 0.00001 -0.00000 -3.14145 D120 0.00060 0.00000 0.00002 -0.00000 0.00001 0.00062 D121 3.13811 0.00001 0.00011 0.00001 0.00012 3.13823 D122 -0.00021 -0.00000 0.00004 -0.00004 -0.00000 -0.00022 D123 -0.00393 0.00001 0.00008 0.00003 0.00010 -0.00383 D124 3.14093 -0.00000 0.00000 -0.00002 -0.00002 3.14090 Item Value Threshold Converged? Maximum Force 0.000080 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.006476 0.000006 NO RMS Displacement 0.001537 0.000004 NO Predicted change in Energy=-1.918357D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978135 7.926440 6.673579 2 9 0 -1.989532 10.818813 2.821754 3 9 0 2.367676 9.376521 -0.054799 4 8 0 1.084633 8.418713 4.470252 5 7 0 1.125763 11.197503 5.089427 6 7 0 2.142559 10.919211 5.936687 7 7 0 2.702355 12.622713 4.566941 8 7 0 -0.492447 7.381398 6.489806 9 7 0 3.769687 4.255089 11.989669 10 6 0 3.059805 11.797081 5.584648 11 6 0 1.480679 12.212460 4.283730 12 6 0 -0.101951 10.428070 5.115979 13 6 0 -0.055015 9.191416 4.179813 14 6 0 -1.351080 8.339203 4.373791 15 6 0 -1.368448 7.117740 3.444000 16 6 0 -1.478470 7.879599 5.803268 17 6 0 -2.193796 7.229043 8.034232 18 6 0 -0.874571 7.012788 7.765370 19 6 0 2.985190 4.722076 11.278283 20 6 0 0.120992 6.429794 8.682095 21 6 0 -0.114028 6.372301 10.060147 22 6 0 0.818610 5.810877 10.914075 23 6 0 2.013775 5.301619 10.396966 24 6 0 2.263860 5.360727 9.023359 25 6 0 1.321964 5.921316 8.177609 26 6 0 0.069861 9.649449 2.730049 27 6 0 1.179059 9.295183 1.966276 28 6 0 1.283419 9.734602 0.658400 29 6 0 0.320466 10.524931 0.057952 30 6 0 -0.791400 10.885579 0.808441 31 6 0 -0.893071 10.445604 2.114734 32 1 0 4.017987 11.848840 6.082536 33 1 0 0.826221 12.617046 3.525319 34 1 0 0.912803 7.973405 5.323051 35 1 0 -2.207620 8.974572 4.140342 36 1 0 -2.743995 7.003388 8.934919 37 1 0 -1.026688 6.783931 10.475354 38 1 0 0.629652 5.772382 11.980424 39 1 0 3.190746 4.965728 8.624077 40 1 0 1.510372 5.961776 7.112072 41 1 0 1.954178 8.677913 2.399052 42 1 0 0.440774 10.847463 -0.968997 43 1 0 -1.580001 11.502377 0.394610 44 1 0 -0.929901 11.081125 4.841474 45 1 0 -0.240202 10.104725 6.146926 46 1 0 -0.486130 6.499308 3.617089 47 1 0 -2.259241 6.513657 3.627486 48 1 0 -1.376724 7.427517 2.397694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917286 0.000000 3 F 8.715015 5.416644 0.000000 4 O 4.647909 4.234208 4.799967 0.000000 5 N 5.481913 3.871797 5.596551 2.847235 0.000000 6 N 5.976721 5.175622 6.190999 3.085795 1.352468 7 N 7.665563 5.321046 5.657760 4.505551 2.188574 8 N 2.551370 5.245158 7.415704 2.764380 4.375194 9 N 9.341988 12.661032 13.162975 9.004827 10.139072 10 C 7.254264 5.838356 6.175882 4.068974 2.084527 11 C 6.630411 4.015220 5.258531 3.818921 1.343596 12 C 4.117851 2.996516 5.825955 2.421252 1.449143 13 C 4.045202 2.869687 4.882175 1.407203 2.499205 14 C 2.847227 2.994145 5.875167 2.438918 3.849256 15 C 3.698008 3.804060 5.594847 2.960292 5.056975 16 C 1.734540 4.217770 7.165931 2.938889 4.277860 17 C 1.718408 6.332306 9.531585 4.986519 5.953153 18 C 2.540029 6.337847 8.789451 4.083248 5.354798 19 C 8.187337 11.551231 12.267189 7.976624 9.148255 20 C 3.984806 7.619803 9.490211 4.756472 6.053749 21 C 4.699713 8.699616 10.839572 6.072192 7.037593 22 C 6.072289 9.922234 11.637423 6.956611 7.939560 23 C 6.758140 10.190669 11.223612 6.760586 7.982480 24 C 6.291491 9.292037 9.927252 5.610048 7.130150 25 C 4.977297 7.977259 8.989132 4.476362 6.116659 26 C 5.273563 2.370005 3.620748 2.360674 3.012983 27 C 6.427629 3.618461 2.346096 2.654622 3.657286 28 C 7.590301 4.070360 1.346286 4.037487 4.668934 29 C 7.835779 3.614009 2.350027 4.948585 5.139708 30 C 6.923738 2.343802 3.605856 4.797268 4.701027 31 C 5.610413 1.356978 4.059838 3.683485 3.672852 32 H 8.042405 6.912593 6.819293 4.792681 3.126573 33 H 6.810760 3.414251 5.068957 4.311110 2.133369 34 H 4.118923 4.772461 5.745142 0.977288 3.239559 35 H 2.847729 2.277600 6.220459 3.355108 4.117479 36 H 2.453672 7.245513 10.610182 6.049362 6.881384 37 H 4.423457 8.705454 11.363422 6.572019 7.288407 38 H 6.768951 10.779973 12.682946 7.975760 8.784298 39 H 7.115149 9.734517 9.770129 5.797679 7.456066 40 H 4.919236 7.365254 7.984954 3.632768 5.625998 41 H 6.569931 4.507214 2.584651 2.261230 3.777926 42 H 8.867371 4.503000 2.590826 5.991562 6.107065 43 H 7.359861 2.554605 4.506150 5.763689 5.427284 44 H 4.183767 2.295842 6.144361 3.359254 2.073832 45 H 3.538158 3.824506 6.767031 2.721959 2.044096 46 H 4.193915 4.642294 5.468576 2.622841 5.180638 47 H 3.433867 4.388202 6.569899 3.939668 5.961036 48 H 4.593107 3.472211 4.881994 3.366934 5.265043 6 7 8 9 10 6 N 0.000000 7 N 2.256434 0.000000 8 N 4.445820 6.432383 0.000000 9 N 9.148587 11.236246 7.628111 0.000000 10 C 1.317546 1.358370 5.738994 9.920174 0.000000 11 C 2.200647 1.319473 5.665611 11.311092 2.087718 12 C 2.439797 3.603059 3.364832 10.017130 3.477146 13 C 3.301699 4.418909 2.967082 9.999476 4.297110 14 C 4.615690 5.900517 2.476319 10.045090 5.734021 15 C 5.743852 6.938095 3.180224 10.374182 6.788816 16 C 4.729576 6.442432 1.300685 8.885481 5.999200 17 C 6.068032 8.067594 2.302837 7.749388 7.380227 18 C 5.263772 7.382114 1.381650 6.857021 6.566912 19 C 8.224789 10.370254 6.488102 1.157403 9.081780 20 C 5.637274 7.870843 2.467385 5.383527 6.858466 21 C 6.539839 8.784929 3.729453 4.825855 7.715669 22 C 7.254123 9.499248 4.874379 3.505172 8.322282 23 C 7.174121 9.384122 5.086505 2.591362 8.151295 24 C 6.359167 8.531611 4.254319 3.505559 7.340634 25 C 5.538417 7.736351 2.876214 4.826951 6.653431 26 C 4.023792 4.375442 4.426739 11.337036 4.658414 27 C 4.396586 4.489582 5.188336 11.514440 4.784278 28 C 5.477384 5.062732 6.534261 12.829819 5.628258 29 C 6.167253 5.514079 7.204954 13.913084 6.298152 30 C 5.908312 5.417589 6.681808 13.776311 6.202803 31 C 4.903741 4.866231 5.356408 12.553012 5.430655 32 H 2.098264 2.150999 6.361440 9.623977 1.081057 33 H 3.229565 2.145900 6.159471 12.256897 3.146757 34 H 3.250634 5.038875 1.920030 8.150549 4.393011 35 H 5.092399 6.131784 3.316625 10.936802 6.148036 36 H 6.942728 8.962074 3.345286 7.701474 8.239411 37 H 6.909715 9.105300 4.065339 5.629689 8.108644 38 H 8.081181 10.304507 5.830517 3.487418 9.116391 39 H 6.615491 8.679187 4.894536 3.488179 7.478145 40 H 5.133941 7.229564 2.532553 5.639879 6.227724 41 H 4.192107 4.562999 4.939756 10.716220 4.593434 42 H 7.112643 6.238018 8.277575 14.915364 7.121191 43 H 6.701653 6.082932 7.437517 14.682906 6.967865 44 H 3.265841 3.955394 4.073861 10.944294 4.121002 45 H 2.526883 4.182733 2.756394 9.188857 3.751036 46 H 5.641460 6.968840 3.005099 9.656531 6.671681 47 H 6.642075 7.925943 3.473817 10.553445 7.748374 48 H 6.091121 6.952307 4.186819 11.338246 6.995181 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390555 1.551748 0.000000 14 C 4.798863 2.544510 1.563227 0.000000 15 C 5.897359 3.918904 2.562549 1.535183 0.000000 16 C 5.462530 2.976890 2.526399 1.506940 2.481668 17 C 7.238955 4.808928 4.825126 3.916817 4.665171 18 C 6.686225 4.390942 4.274847 3.672771 4.350766 19 C 10.358242 8.947782 8.922226 8.919577 9.277357 20 C 7.391453 5.362191 5.284702 4.937035 5.489020 21 C 8.367648 6.394858 6.521443 6.142772 6.775150 22 C 9.240134 7.468857 7.585615 7.339979 7.892600 23 C 9.242054 7.658043 7.619935 7.538421 7.942384 24 C 8.368016 6.822217 6.596309 6.599817 6.885492 25 C 7.400404 5.631336 5.345278 5.240264 5.574657 26 C 3.312605 2.515638 1.525518 2.537264 2.998001 27 C 3.737923 3.583999 2.536425 3.620999 3.662611 28 C 4.395647 4.719127 3.806154 4.763598 4.651875 29 C 4.695854 5.076559 4.348446 5.118392 5.091827 30 C 4.358966 4.386289 3.844294 4.416899 4.634195 31 C 3.668925 3.103811 2.557318 3.122505 3.614915 32 H 3.131430 4.463934 5.222222 6.638090 7.639297 33 H 1.080367 2.860650 3.597205 4.874473 5.921617 34 H 4.401393 2.664205 1.930600 2.481949 3.076865 35 H 4.909992 2.738314 2.163859 1.091720 2.153353 36 H 8.161853 5.770021 5.884650 4.952625 5.661748 37 H 8.607672 6.546586 6.809844 6.305011 7.047565 38 H 10.071640 8.326540 8.544477 8.268780 8.869775 39 H 8.618472 7.279133 6.938507 7.076259 7.228457 40 H 6.860863 5.150898 4.634560 4.619334 4.804020 41 H 4.033514 3.830458 2.733432 3.865107 3.816530 42 H 5.525917 6.123510 5.431256 6.168265 6.054640 43 H 4.999723 5.062617 4.689764 5.088414 5.344958 44 H 2.720642 1.089649 2.184999 2.813228 4.225361 45 H 3.297798 1.089274 2.176686 2.737723 4.183400 46 H 6.078885 4.222491 2.783875 2.169320 1.091285 47 H 6.847920 4.710853 3.511989 2.171254 1.091831 48 H 5.883669 4.244695 2.834467 2.176417 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228430 1.363601 0.000000 19 C 7.737571 6.605350 5.699620 0.000000 20 C 3.598313 2.533135 1.473572 4.226124 0.000000 21 C 4.717486 3.027173 2.500930 3.716483 1.399131 22 C 5.972984 4.402191 3.771710 2.451979 2.418980 23 C 6.320112 5.196261 4.265670 1.433959 2.792165 24 C 5.542449 4.933526 3.763189 2.452116 2.418935 25 C 4.161106 3.753836 2.487171 3.717348 1.398353 26 C 3.869674 6.254348 5.761805 10.288365 6.767248 27 C 4.877381 7.243286 6.561724 10.530380 7.377818 28 C 6.126887 8.530637 7.910388 11.866060 8.755152 29 C 6.575911 8.989184 8.553804 12.910062 9.549124 30 C 5.869947 8.218821 7.962681 12.722774 9.092904 31 C 4.531264 6.861385 6.611675 11.479124 7.764359 32 H 6.785566 7.983601 7.082123 8.879934 7.163123 33 H 5.739691 7.647312 7.230383 11.273870 8.085281 34 H 2.440818 4.189933 3.175282 7.094414 3.780592 35 H 2.120365 4.267252 4.332025 9.797918 5.703143 36 H 3.489489 1.079294 2.205148 6.596916 2.932760 37 H 4.820061 2.742142 2.723881 4.581605 2.158324 38 H 6.858702 5.066177 4.644133 2.672957 3.401455 39 H 6.184592 5.870588 4.631915 2.673281 3.401506 40 H 3.784731 4.022091 2.686891 4.590127 2.148114 41 H 4.899904 7.145640 6.290615 9.775089 6.920349 42 H 7.639063 10.054455 9.629332 13.928040 10.618928 43 H 6.510638 8.775076 8.659223 13.611311 9.864425 44 H 3.387587 5.160394 5.010349 9.858902 6.122877 45 H 2.569552 3.955756 3.547093 8.105979 4.479136 46 H 2.769353 4.791638 4.197950 8.596657 5.101736 47 H 2.685038 4.464916 4.391870 9.447143 5.587630 48 H 3.436956 5.698909 5.407042 10.257220 6.536995 21 22 23 24 25 21 C 0.000000 22 C 1.383547 0.000000 23 C 2.405691 1.398272 0.000000 24 C 2.784343 2.422022 1.397438 0.000000 25 C 2.410272 2.784567 2.405862 1.384457 0.000000 26 C 8.031429 9.070477 9.025744 7.925435 6.718828 27 C 8.702073 9.609029 9.365995 8.152249 7.069941 28 C 10.082201 10.990475 10.724945 9.490237 8.430964 29 C 10.838682 11.845921 11.706643 10.527312 9.387497 30 C 10.316132 11.422284 11.445061 10.360670 9.133173 31 C 8.962605 10.091528 10.173774 9.140639 7.882513 32 H 7.930159 8.368798 8.093039 7.336281 6.840571 33 H 9.087623 10.045781 10.106695 9.216801 8.168376 34 H 5.104703 5.995411 5.839109 4.726914 3.539348 35 H 6.796987 8.065388 8.393813 7.543067 6.170888 36 H 2.929358 4.246328 5.260226 5.271126 4.275094 37 H 1.083875 2.131767 3.383460 3.868011 3.397044 38 H 2.144860 1.083645 2.155168 3.403576 3.868188 39 H 3.868110 3.403733 2.154349 1.083775 2.145886 40 H 3.390923 3.867368 3.388179 2.140566 1.082822 41 H 8.263516 9.056215 8.681563 7.414922 6.433525 42 H 11.915406 12.911908 12.744247 11.544483 10.426113 43 H 11.040352 12.198592 12.304948 11.267229 10.007233 44 H 7.076243 8.228565 8.539989 7.772466 6.544030 45 H 5.409271 6.502609 6.798020 6.086848 4.905604 46 H 6.455044 7.444615 7.324665 6.171431 4.939800 47 H 6.782407 7.941124 8.096515 7.134643 5.820611 48 H 7.837160 8.942134 8.944455 7.837405 6.554310 26 27 28 29 30 26 C 0.000000 27 C 1.392542 0.000000 28 C 2.402437 1.383662 0.000000 29 C 2.823007 2.427171 1.382909 0.000000 30 C 2.441795 2.784357 2.377422 1.389081 0.000000 31 C 1.392735 2.374705 2.713585 2.389418 1.382142 32 H 5.627094 5.614648 6.431882 7.191662 7.202371 33 H 3.164042 3.686445 4.091055 4.081098 3.605010 34 H 3.200522 3.617449 4.999815 5.880682 5.636202 35 H 2.762482 4.037196 4.988881 5.045864 4.093799 36 H 7.308888 8.318934 9.601061 10.029592 9.215404 37 H 8.330869 9.141998 10.507885 11.150434 10.503718 38 H 10.045619 10.629917 12.013111 12.838522 12.368402 39 H 8.149646 8.192520 9.477978 10.607626 10.582357 40 H 5.905602 6.140081 7.479011 8.485214 8.323325 41 H 2.145715 1.081263 2.143917 3.400182 3.865492 42 H 3.905861 3.401538 2.144045 1.083109 2.163098 43 H 3.407295 3.867072 3.375469 2.163450 1.083323 44 H 2.739952 3.987990 4.920368 4.975424 4.040145 45 H 3.460992 4.488597 5.708094 6.129154 5.423373 46 H 3.319541 3.648966 4.727819 5.433570 5.217381 47 H 4.007905 4.724237 5.633863 5.957078 5.405116 48 H 2.672088 3.194734 3.927359 4.236604 3.850523 31 32 33 34 35 31 C 0.000000 32 H 6.467689 0.000000 33 H 3.108195 4.161354 0.000000 34 H 4.434664 5.023742 4.980235 0.000000 35 H 2.827554 7.126831 4.780174 3.483988 0.000000 36 H 7.860641 8.794254 8.574577 5.230554 5.211643 37 H 9.128289 8.390406 9.260750 5.632291 6.806312 38 H 11.022228 9.120813 10.880113 7.017498 8.931461 39 H 9.438121 7.383833 9.493733 5.013174 8.081897 40 H 7.131243 6.481173 7.591145 2.757596 5.633079 41 H 3.363390 5.280354 4.249415 3.182855 4.521135 42 H 3.383790 7.970152 4.845499 6.933462 6.052030 43 H 2.132480 7.988116 4.102892 6.554178 4.562260 44 H 2.800063 5.158606 2.678672 3.644914 2.561585 45 H 4.098903 4.601984 3.784420 2.559437 3.028921 46 H 4.242159 7.415051 6.257587 2.653352 3.060106 47 H 4.428888 8.596222 6.839728 3.881709 2.514317 48 H 3.069664 7.888540 5.749410 3.754683 2.473983 36 37 38 39 40 36 H 0.000000 37 H 2.317380 0.000000 38 H 4.708712 2.455998 0.000000 39 H 6.282502 4.951751 4.298250 0.000000 40 H 4.744193 4.292352 4.950999 2.470208 0.000000 41 H 8.221582 8.814725 10.099463 7.352574 5.457739 42 H 11.090862 12.232699 13.909695 11.583791 9.503560 43 H 9.722791 11.144115 13.112837 11.541747 9.239749 44 H 6.056002 7.086314 9.032140 8.287695 6.108869 45 H 4.864173 5.511944 7.318165 6.657099 4.600005 46 H 5.799255 6.885420 8.468692 6.398532 4.060771 47 H 5.351977 6.963155 8.869428 7.554095 5.163031 48 H 6.692132 8.110815 9.929437 8.104938 5.719185 41 42 43 44 45 41 H 0.000000 42 H 4.282650 0.000000 43 H 4.948314 2.524256 0.000000 44 H 4.478701 5.974522 4.513832 0.000000 45 H 4.571396 7.186915 6.069401 1.770098 0.000000 46 H 3.490707 6.387314 6.050754 4.763307 4.411302 47 H 4.893460 6.870198 5.983326 4.909447 4.829065 48 H 3.557864 5.131660 4.545124 4.418208 4.745089 46 47 48 46 H 0.000000 47 H 1.773200 0.000000 48 H 1.772471 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299067 0.0724538 0.0654909 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4654032221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000869 0.000394 -0.000290 Rot= 1.000000 -0.000009 -0.000005 0.000025 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2389 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3131 1531. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817506 A.U. after 7 cycles NFock= 7 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 -0.000000977 0.000034966 0.000013211 2 9 0.000003995 0.000007745 -0.000006922 3 9 0.000008442 -0.000001974 -0.000005802 4 8 -0.000005999 -0.000007031 -0.000020188 5 7 -0.000029958 0.000032230 -0.000006020 6 7 0.000019483 0.000007233 -0.000007993 7 7 0.000006671 0.000002514 -0.000000012 8 7 -0.000026566 0.000014559 0.000009466 9 7 -0.000031846 -0.000039975 -0.000004163 10 6 0.000005725 -0.000016240 0.000019369 11 6 0.000002487 -0.000019456 0.000006621 12 6 0.000004071 -0.000039550 -0.000007327 13 6 -0.000015625 0.000032594 -0.000014466 14 6 -0.000014433 -0.000021582 0.000000673 15 6 0.000015487 0.000011631 0.000006183 16 6 0.000045584 -0.000034934 -0.000021347 17 6 -0.000007228 -0.000027211 -0.000020762 18 6 0.000011900 0.000009612 0.000018766 19 6 0.000066452 0.000068911 0.000008254 20 6 0.000005112 -0.000000198 0.000004259 21 6 0.000004619 0.000001255 -0.000026752 22 6 0.000021656 -0.000015109 -0.000010853 23 6 -0.000038752 -0.000029611 0.000004872 24 6 -0.000002179 -0.000009259 0.000015250 25 6 -0.000022806 0.000014740 0.000008251 26 6 -0.000003204 -0.000012313 0.000013226 27 6 0.000002953 0.000004362 -0.000004172 28 6 -0.000013148 0.000000525 0.000025879 29 6 0.000001791 0.000000954 -0.000006190 30 6 0.000005340 0.000000162 -0.000009061 31 6 -0.000004787 -0.000002190 0.000026329 32 1 0.000003438 0.000003449 -0.000002349 33 1 -0.000004920 0.000003867 0.000001991 34 1 -0.000002233 0.000010900 -0.000001062 35 1 0.000002537 0.000003151 0.000000283 36 1 0.000001728 -0.000000907 -0.000001164 37 1 -0.000001800 0.000000471 -0.000001949 38 1 0.000004224 -0.000003934 -0.000003712 39 1 -0.000005941 -0.000000840 0.000004907 40 1 -0.000005059 0.000003067 -0.000003177 41 1 0.000004351 -0.000002836 -0.000002453 42 1 -0.000001057 0.000001374 0.000001401 43 1 0.000000791 0.000001323 0.000000146 44 1 -0.000001018 0.000007981 -0.000012095 45 1 0.000007233 0.000005184 0.000007855 46 1 -0.000005820 -0.000000107 -0.000002776 47 1 -0.000009725 -0.000003833 0.000000713 48 1 -0.000000989 0.000004331 0.000004861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068911 RMS 0.000015944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084024 RMS 0.000009468 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= -5.27D-08 DEPred=-1.92D-07 R= 2.75D-01 Trust test= 2.75D-01 RLast= 5.64D-03 DXMaxT set to 1.01D-01 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00161 0.00295 0.00318 0.00732 0.00959 Eigenvalues --- 0.01037 0.01116 0.01284 0.01600 0.01638 Eigenvalues --- 0.01811 0.01869 0.02028 0.02119 0.02124 Eigenvalues --- 0.02176 0.02183 0.02211 0.02213 0.02220 Eigenvalues --- 0.02227 0.02237 0.02243 0.02245 0.02261 Eigenvalues --- 0.02264 0.02274 0.02283 0.02300 0.02302 Eigenvalues --- 0.02390 0.02477 0.02526 0.02571 0.03077 Eigenvalues --- 0.03724 0.04421 0.04602 0.05116 0.05390 Eigenvalues --- 0.05513 0.05606 0.05721 0.05991 0.06365 Eigenvalues --- 0.06901 0.08129 0.08525 0.09595 0.12743 Eigenvalues --- 0.15497 0.15726 0.15980 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16006 0.16021 0.16157 0.16495 0.17153 Eigenvalues --- 0.18659 0.19259 0.20868 0.22026 0.22073 Eigenvalues --- 0.22395 0.22893 0.23153 0.23543 0.23718 Eigenvalues --- 0.23876 0.24455 0.24734 0.24942 0.24974 Eigenvalues --- 0.24995 0.25019 0.25196 0.25848 0.26109 Eigenvalues --- 0.26694 0.27836 0.28978 0.29656 0.30600 Eigenvalues --- 0.30992 0.32750 0.33479 0.34573 0.34626 Eigenvalues --- 0.34697 0.34750 0.35019 0.35060 0.35378 Eigenvalues --- 0.35462 0.35532 0.35574 0.35592 0.35618 Eigenvalues --- 0.35653 0.35835 0.35940 0.36109 0.36261 Eigenvalues --- 0.38222 0.40262 0.40542 0.42178 0.42797 Eigenvalues --- 0.43386 0.43496 0.44661 0.46081 0.46711 Eigenvalues --- 0.47067 0.47097 0.47253 0.47333 0.47744 Eigenvalues --- 0.48173 0.48565 0.49973 0.50565 0.52337 Eigenvalues --- 0.52559 0.53305 0.54010 0.56074 0.60487 Eigenvalues --- 0.64481 0.65256 1.29706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.11811680D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72735 0.38045 0.02428 -0.04654 -0.09461 RFO-DIIS coefs: 0.00030 -0.00586 0.00378 0.00217 0.00869 Iteration 1 RMS(Cart)= 0.00028423 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 0.00001 0.00002 0.00001 0.00003 3.27784 R2 3.24732 -0.00000 -0.00001 0.00001 -0.00000 3.24732 R3 2.56432 -0.00001 0.00001 -0.00001 -0.00001 2.56431 R4 2.54411 0.00001 -0.00002 0.00002 0.00000 2.54412 R5 2.65923 -0.00001 -0.00003 0.00002 -0.00001 2.65922 R6 1.84681 -0.00001 -0.00003 0.00001 -0.00002 1.84679 R7 2.55579 0.00002 0.00002 -0.00000 0.00002 2.55581 R8 2.53903 -0.00001 0.00000 -0.00001 -0.00001 2.53902 R9 2.73848 0.00001 0.00001 -0.00000 0.00001 2.73849 R10 2.48980 -0.00001 0.00001 -0.00002 -0.00001 2.48979 R11 2.56695 0.00000 -0.00000 0.00002 0.00002 2.56696 R12 2.49344 0.00001 0.00002 -0.00001 0.00001 2.49345 R13 2.45794 -0.00001 0.00000 -0.00001 -0.00001 2.45793 R14 2.61094 0.00000 0.00001 -0.00000 0.00001 2.61095 R15 2.18718 -0.00001 0.00000 -0.00000 0.00000 2.18718 R16 2.04290 0.00000 0.00001 -0.00001 0.00000 2.04290 R17 2.04160 0.00000 -0.00001 0.00001 0.00000 2.04160 R18 2.93238 -0.00001 0.00003 -0.00004 -0.00001 2.93237 R19 2.05914 0.00001 -0.00002 0.00002 0.00001 2.05914 R20 2.05843 0.00000 -0.00001 0.00002 0.00000 2.05843 R21 2.95407 -0.00000 0.00001 0.00001 0.00002 2.95409 R22 2.88281 -0.00003 0.00008 -0.00014 -0.00006 2.88275 R23 2.90107 -0.00001 0.00000 -0.00003 -0.00003 2.90105 R24 2.84770 -0.00000 0.00001 -0.00002 -0.00001 2.84770 R25 2.06305 -0.00000 -0.00002 0.00002 -0.00000 2.06305 R26 2.06223 -0.00000 0.00000 -0.00001 -0.00001 2.06222 R27 2.06326 0.00001 -0.00002 0.00003 0.00001 2.06328 R28 2.06213 -0.00000 0.00002 -0.00002 -0.00001 2.06212 R29 2.57683 -0.00000 0.00000 -0.00001 -0.00000 2.57683 R30 2.03957 -0.00000 0.00001 -0.00001 -0.00000 2.03957 R31 2.78465 -0.00000 -0.00001 0.00002 0.00001 2.78466 R32 2.70979 0.00001 -0.00003 0.00004 0.00001 2.70980 R33 2.64397 -0.00002 0.00003 -0.00005 -0.00002 2.64396 R34 2.64250 -0.00003 0.00004 -0.00007 -0.00003 2.64248 R35 2.61453 0.00002 -0.00003 0.00005 0.00002 2.61455 R36 2.04823 0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64235 -0.00003 0.00005 -0.00007 -0.00003 2.64232 R38 2.04779 -0.00000 0.00001 -0.00002 -0.00001 2.04778 R39 2.64078 -0.00001 0.00002 -0.00004 -0.00001 2.64076 R40 2.61624 0.00002 -0.00003 0.00005 0.00002 2.61626 R41 2.04804 -0.00001 0.00001 -0.00003 -0.00001 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63152 0.00000 0.00001 -0.00000 0.00001 2.63153 R44 2.63189 -0.00000 0.00002 -0.00004 -0.00002 2.63187 R45 2.61474 -0.00002 0.00002 -0.00004 -0.00002 2.61472 R46 2.04329 0.00000 -0.00001 0.00001 0.00001 2.04330 R47 2.61332 -0.00000 0.00001 0.00000 0.00001 2.61333 R48 2.62498 -0.00000 -0.00001 0.00001 -0.00001 2.62498 R49 2.04678 -0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61187 0.00001 -0.00001 0.00003 0.00002 2.61189 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00002 -0.00003 -0.00001 1.56249 A2 1.86284 -0.00001 -0.00009 0.00010 0.00000 1.86285 A3 1.90975 -0.00001 -0.00005 0.00004 -0.00001 1.90974 A4 2.11320 -0.00000 0.00004 -0.00008 -0.00004 2.11316 A5 2.25992 0.00001 0.00001 0.00004 0.00005 2.25998 A6 1.79149 0.00001 0.00009 -0.00007 0.00002 1.79151 A7 1.78797 0.00000 0.00007 -0.00007 0.00001 1.78798 A8 1.96040 0.00001 -0.00004 0.00006 0.00002 1.96042 A9 2.00641 -0.00001 -0.00010 0.00008 -0.00002 2.00639 A10 2.12456 0.00001 0.00004 -0.00001 0.00003 2.12459 A11 2.15219 -0.00000 0.00006 -0.00007 -0.00001 2.15218 A12 1.92915 0.00000 -0.00001 0.00002 0.00000 1.92916 A13 2.14579 -0.00000 -0.00002 -0.00001 -0.00003 2.14576 A14 2.20820 0.00000 0.00003 -0.00000 0.00003 2.20823 A15 1.96759 0.00002 -0.00005 0.00007 0.00002 1.96761 A16 1.89747 -0.00001 0.00008 -0.00011 -0.00003 1.89744 A17 1.85717 -0.00001 0.00004 -0.00007 -0.00003 1.85714 A18 1.92690 -0.00001 0.00000 -0.00003 -0.00003 1.92687 A19 1.91587 0.00000 -0.00002 0.00007 0.00005 1.91592 A20 1.89642 0.00001 -0.00005 0.00007 0.00002 1.89644 A21 1.91515 0.00001 -0.00001 0.00005 0.00004 1.91519 A22 1.92463 -0.00001 -0.00013 0.00010 -0.00002 1.92460 A23 1.86996 -0.00001 0.00004 -0.00010 -0.00006 1.86990 A24 1.91190 -0.00001 0.00003 -0.00002 0.00001 1.91190 A25 1.91403 0.00000 0.00002 -0.00003 -0.00001 1.91402 A26 1.92781 0.00001 0.00005 -0.00001 0.00004 1.92785 A27 1.94763 0.00000 -0.00007 0.00008 0.00001 1.94764 A28 1.93271 0.00000 -0.00009 0.00008 -0.00001 1.93270 A29 1.88250 -0.00000 0.00009 -0.00011 -0.00002 1.88248 A30 1.90805 0.00000 0.00003 0.00002 0.00005 1.90811 A31 1.90146 0.00000 0.00000 -0.00001 -0.00001 1.90145 A32 1.89022 0.00000 0.00003 -0.00006 -0.00002 1.89020 A33 1.92376 0.00001 -0.00003 0.00008 0.00005 1.92381 A34 1.92587 0.00000 -0.00001 -0.00000 -0.00001 1.92586 A35 1.93365 -0.00001 0.00003 -0.00008 -0.00005 1.93359 A36 1.89594 -0.00000 0.00000 0.00000 0.00001 1.89595 A37 1.89556 0.00000 0.00000 0.00001 0.00001 1.89557 A38 1.88810 0.00000 0.00000 -0.00001 -0.00001 1.88809 A39 1.98333 -0.00001 0.00000 -0.00001 -0.00001 1.98332 A40 2.14220 -0.00003 0.00007 -0.00016 -0.00010 2.14210 A41 2.15727 0.00004 -0.00006 0.00017 0.00011 2.15739 A42 1.92818 0.00000 -0.00005 0.00007 0.00002 1.92820 A43 2.10941 -0.00000 0.00002 -0.00002 0.00000 2.10942 A44 2.24538 -0.00000 0.00002 -0.00004 -0.00002 2.24536 A45 1.99028 -0.00001 0.00006 -0.00008 -0.00002 1.99026 A46 2.08638 0.00000 -0.00004 0.00005 0.00001 2.08639 A47 2.20646 0.00001 -0.00002 0.00003 0.00001 2.20646 A48 2.11240 0.00001 -0.00002 0.00005 0.00003 2.11243 A49 2.09402 -0.00000 -0.00002 0.00002 -0.00000 2.09401 A50 2.07677 -0.00001 0.00004 -0.00006 -0.00003 2.07675 A51 2.10755 0.00001 -0.00002 0.00004 0.00001 2.10756 A52 2.09803 -0.00001 0.00003 -0.00005 -0.00002 2.09801 A53 2.07748 -0.00000 -0.00001 0.00001 0.00000 2.07748 A54 2.08945 0.00001 -0.00002 0.00003 0.00001 2.08946 A55 2.09928 0.00000 -0.00002 0.00003 0.00001 2.09929 A56 2.09442 -0.00001 0.00004 -0.00006 -0.00002 2.09440 A57 2.09317 0.00001 -0.00002 0.00003 0.00001 2.09318 A58 2.09438 0.00000 -0.00003 0.00004 0.00001 2.09439 A59 2.09564 -0.00001 0.00005 -0.00007 -0.00002 2.09561 A60 2.08960 0.00001 -0.00003 0.00004 0.00001 2.08962 A61 2.09413 -0.00001 0.00004 -0.00005 -0.00002 2.09412 A62 2.09944 0.00000 -0.00001 0.00001 0.00001 2.09945 A63 2.10732 0.00000 -0.00001 0.00002 0.00001 2.10733 A64 2.08388 -0.00001 0.00003 -0.00006 -0.00004 2.08384 A65 2.09196 0.00000 -0.00002 0.00004 0.00002 2.09198 A66 2.10605 -0.00002 0.00001 -0.00003 -0.00002 2.10603 A67 2.13519 0.00002 0.00002 -0.00001 0.00001 2.13520 A68 2.04185 0.00000 -0.00003 0.00004 0.00001 2.04186 A69 2.09176 0.00000 0.00002 -0.00001 0.00000 2.09176 A70 2.09060 0.00000 -0.00002 0.00004 0.00002 2.09062 A71 2.10083 -0.00000 0.00001 -0.00003 -0.00002 2.10080 A72 2.06805 -0.00000 0.00001 -0.00001 0.00000 2.06805 A73 2.07463 -0.00000 0.00000 -0.00000 0.00000 2.07464 A74 2.14050 0.00000 -0.00001 0.00001 -0.00000 2.14050 A75 2.06140 -0.00000 0.00001 -0.00001 0.00000 2.06140 A76 2.09962 0.00000 -0.00001 0.00001 -0.00000 2.09961 A77 2.12217 0.00000 0.00000 0.00000 0.00000 2.12217 A78 2.07929 0.00000 -0.00001 0.00001 0.00000 2.07929 A79 2.12246 -0.00000 0.00000 -0.00001 -0.00001 2.12246 A80 2.08143 -0.00000 0.00000 -0.00000 0.00000 2.08144 A81 2.07795 0.00002 0.00001 0.00001 0.00001 2.07796 A82 2.05366 -0.00001 -0.00003 0.00003 0.00000 2.05367 A83 2.15157 -0.00001 0.00002 -0.00004 -0.00001 2.15156 A84 3.14166 -0.00002 -0.00001 -0.00021 -0.00022 3.14144 A85 3.14063 0.00008 0.00073 0.00065 0.00138 3.14202 D1 0.00072 -0.00002 -0.00016 -0.00026 -0.00042 0.00030 D2 3.11366 -0.00001 0.00013 -0.00036 -0.00023 3.11344 D3 0.00645 0.00002 0.00014 0.00028 0.00043 0.00688 D4 -3.11457 0.00001 0.00008 0.00006 0.00014 -3.11443 D5 1.27145 -0.00001 0.00008 -0.00042 -0.00034 1.27112 D6 -0.83607 -0.00000 0.00014 -0.00049 -0.00036 -0.83643 D7 -2.93486 -0.00001 0.00013 -0.00048 -0.00036 -2.93522 D8 0.00090 0.00000 0.00001 0.00001 0.00002 0.00091 D9 3.11841 -0.00000 0.00007 -0.00018 -0.00011 3.11830 D10 -0.00145 -0.00000 0.00002 -0.00005 -0.00003 -0.00148 D11 -3.13415 0.00000 -0.00005 0.00011 0.00006 -3.13409 D12 -3.11632 0.00000 -0.00005 0.00016 0.00010 -3.11621 D13 0.03417 0.00000 -0.00011 0.00031 0.00020 0.03437 D14 -1.56032 0.00000 0.00004 0.00009 0.00013 -1.56018 D15 2.58036 0.00000 0.00002 0.00016 0.00018 2.58054 D16 0.54070 0.00001 0.00002 0.00017 0.00019 0.54089 D17 1.55185 -0.00000 0.00012 -0.00014 -0.00002 1.55183 D18 -0.59066 0.00000 0.00009 -0.00006 0.00003 -0.59063 D19 -2.63032 0.00000 0.00009 -0.00005 0.00004 -2.63029 D20 -0.00009 -0.00000 -0.00003 0.00004 0.00000 -0.00008 D21 3.13443 -0.00000 -0.00001 0.00000 -0.00001 3.13442 D22 -0.00075 0.00000 0.00004 -0.00007 -0.00002 -0.00077 D23 -3.13513 -0.00000 0.00002 -0.00003 -0.00001 -3.13514 D24 0.00129 0.00000 -0.00004 0.00007 0.00003 0.00132 D25 3.13360 -0.00000 0.00003 -0.00010 -0.00007 3.13353 D26 -0.00768 0.00001 0.00013 0.00016 0.00029 -0.00739 D27 -3.12034 0.00001 -0.00017 0.00027 0.00010 -3.12024 D28 0.01298 0.00000 -0.00001 0.00006 0.00005 0.01303 D29 -3.14054 -0.00000 -0.00005 -0.00005 -0.00009 -3.14063 D30 0.92679 -0.00000 0.00007 -0.00001 0.00005 0.92684 D31 3.04199 -0.00001 -0.00008 0.00014 0.00006 3.04205 D32 -1.12275 0.00001 0.00001 0.00009 0.00011 -1.12265 D33 3.05274 -0.00000 0.00013 -0.00013 0.00001 3.05275 D34 -1.11523 -0.00001 -0.00001 0.00002 0.00001 -1.11523 D35 1.00320 0.00001 0.00008 -0.00002 0.00006 1.00326 D36 -1.14020 -0.00000 0.00006 -0.00001 0.00004 -1.14016 D37 0.97501 -0.00001 -0.00009 0.00013 0.00005 0.97505 D38 3.09345 0.00001 0.00000 0.00009 0.00010 3.09354 D39 -1.05497 0.00000 -0.00002 0.00001 -0.00001 -1.05498 D40 1.07484 0.00001 -0.00009 0.00014 0.00006 1.07490 D41 3.14032 0.00000 -0.00004 0.00005 0.00001 3.14033 D42 3.11874 -0.00000 0.00006 -0.00010 -0.00005 3.11870 D43 -1.03463 0.00000 -0.00001 0.00003 0.00002 -1.03462 D44 1.03085 0.00000 0.00004 -0.00007 -0.00003 1.03082 D45 1.00864 -0.00001 -0.00002 -0.00005 -0.00007 1.00857 D46 3.13844 -0.00001 -0.00009 0.00008 -0.00000 3.13844 D47 -1.07926 -0.00001 -0.00004 -0.00001 -0.00005 -1.07931 D48 -0.00995 -0.00000 0.00009 -0.00016 -0.00006 -0.01001 D49 -3.13616 0.00000 -0.00003 0.00005 0.00002 -3.13613 D50 2.06764 0.00000 0.00011 -0.00016 -0.00005 2.06759 D51 -1.05856 0.00000 -0.00001 0.00004 0.00004 -1.05853 D52 -2.10670 0.00000 0.00019 -0.00022 -0.00002 -2.10672 D53 1.05027 0.00001 0.00008 -0.00001 0.00007 1.05034 D54 1.00341 0.00000 -0.00006 0.00020 0.00014 1.00355 D55 3.09743 0.00000 -0.00008 0.00025 0.00018 3.09761 D56 -1.09515 0.00000 -0.00006 0.00018 0.00012 -1.09502 D57 -1.14055 -0.00000 0.00008 0.00004 0.00012 -1.14043 D58 0.95347 0.00000 0.00006 0.00009 0.00015 0.95363 D59 3.04408 -0.00000 0.00008 0.00002 0.00010 3.04418 D60 3.08006 -0.00000 0.00001 0.00010 0.00012 3.08018 D61 -1.10910 0.00000 -0.00001 0.00016 0.00015 -1.10895 D62 0.98151 -0.00000 0.00001 0.00009 0.00010 0.98161 D63 2.38657 -0.00001 -0.00005 -0.00017 -0.00022 2.38635 D64 -0.78654 0.00000 0.00027 -0.00028 -0.00001 -0.78655 D65 -1.74380 -0.00000 -0.00017 -0.00001 -0.00018 -1.74398 D66 1.36628 0.00000 0.00015 -0.00012 0.00003 1.36631 D67 0.32578 -0.00000 -0.00013 -0.00004 -0.00017 0.32561 D68 -2.84732 0.00000 0.00019 -0.00015 0.00004 -2.84728 D69 -0.01217 -0.00002 -0.00011 -0.00026 -0.00036 -0.01253 D70 -3.14087 -0.00001 -0.00007 -0.00014 -0.00021 -3.14108 D71 3.10682 -0.00000 -0.00004 -0.00001 -0.00005 3.10677 D72 -0.02188 0.00000 -0.00000 0.00011 0.00011 -0.02177 D73 2.84325 0.00001 0.00004 0.00019 0.00023 2.84348 D74 -0.30002 0.00000 0.00004 0.00017 0.00021 -0.29981 D75 -0.31188 0.00000 -0.00000 0.00007 0.00007 -0.31181 D76 2.82803 -0.00000 0.00001 0.00004 0.00005 2.82808 D77 3.12960 -0.00000 -0.00002 0.00002 -0.00000 3.12959 D78 -0.02958 -0.00000 0.00001 -0.00001 -0.00000 -0.02959 D79 -0.01033 0.00000 -0.00002 0.00004 0.00002 -0.01031 D80 3.11367 0.00000 0.00000 0.00002 0.00002 3.11369 D81 -3.13281 0.00000 0.00001 0.00001 0.00002 -3.13280 D82 0.00087 0.00000 0.00000 0.00001 0.00001 0.00088 D83 0.00713 -0.00000 0.00001 -0.00002 -0.00001 0.00713 D84 3.14081 0.00000 0.00001 -0.00002 -0.00001 3.14081 D85 0.00659 0.00000 0.00003 -0.00003 -0.00000 0.00659 D86 3.13918 -0.00000 0.00002 -0.00005 -0.00002 3.13915 D87 -3.11762 0.00000 0.00000 -0.00000 -0.00000 -3.11762 D88 0.01497 -0.00000 -0.00000 -0.00002 -0.00002 0.01494 D89 3.13859 -0.00000 -0.00001 -0.00005 -0.00007 3.13853 D90 0.00045 -0.00000 -0.00002 -0.00001 -0.00003 0.00042 D91 0.00599 -0.00000 -0.00001 -0.00004 -0.00005 0.00594 D92 -3.13216 -0.00000 -0.00001 0.00001 -0.00001 -3.13217 D93 3.14144 0.00001 0.00000 0.00008 0.00008 3.14152 D94 0.00328 0.00000 0.00001 0.00003 0.00004 0.00332 D95 -0.00360 0.00000 0.00000 0.00004 0.00004 -0.00355 D96 3.14143 0.00000 0.00001 -0.00001 0.00001 3.14143 D97 -0.00026 -0.00000 -0.00000 -0.00002 -0.00002 -0.00028 D98 -3.13390 -0.00000 0.00000 -0.00002 -0.00002 -3.13392 D99 3.13790 0.00000 -0.00001 0.00002 0.00001 3.13791 D100 0.00425 0.00000 -0.00001 0.00002 0.00001 0.00427 D101 -3.12678 0.00000 -0.00005 0.00009 0.00004 -3.12673 D102 0.01485 0.00000 -0.00005 0.00011 0.00006 0.01490 D103 0.00023 -0.00000 0.00006 -0.00010 -0.00004 0.00019 D104 -3.14133 -0.00000 0.00006 -0.00009 -0.00002 -3.14136 D105 -0.01162 0.00000 0.00012 -0.00018 -0.00006 -0.01168 D106 3.12679 -0.00000 0.00001 -0.00003 -0.00002 3.12677 D107 -3.13836 0.00000 0.00001 0.00002 0.00002 -3.13834 D108 0.00005 0.00000 -0.00010 0.00017 0.00007 0.00012 D109 3.14090 0.00000 -0.00002 0.00003 0.00001 3.14091 D110 -0.00035 -0.00000 0.00002 -0.00004 -0.00002 -0.00037 D111 -0.00072 -0.00000 -0.00003 0.00002 -0.00001 -0.00073 D112 3.14121 -0.00000 0.00002 -0.00005 -0.00003 3.14118 D113 -3.14108 0.00000 -0.00003 0.00005 0.00003 -3.14105 D114 0.00048 -0.00000 0.00002 -0.00003 -0.00001 0.00047 D115 0.00018 0.00000 -0.00007 0.00012 0.00005 0.00023 D116 -3.14145 0.00000 -0.00003 0.00004 0.00001 -3.14144 D117 0.00010 -0.00000 0.00003 -0.00006 -0.00003 0.00008 D118 -3.14101 -0.00000 0.00003 -0.00007 -0.00004 -3.14105 D119 -3.14145 0.00000 -0.00001 0.00003 0.00001 -3.14144 D120 0.00062 -0.00000 -0.00002 0.00002 0.00000 0.00062 D121 3.13823 -0.00000 -0.00005 0.00006 0.00001 3.13824 D122 -0.00022 -0.00000 0.00005 -0.00009 -0.00003 -0.00025 D123 -0.00383 -0.00000 -0.00005 0.00007 0.00002 -0.00381 D124 3.14090 -0.00000 0.00006 -0.00008 -0.00002 3.14088 Item Value Threshold Converged? Maximum Force 0.000084 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.002225 0.000006 NO RMS Displacement 0.000284 0.000004 NO Predicted change in Energy=-1.040129D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977940 7.926787 6.673725 2 9 0 -1.989567 10.818805 2.821731 3 9 0 2.367701 9.376574 -0.054778 4 8 0 1.084675 8.418767 4.470109 5 7 0 1.125711 11.197671 5.089210 6 7 0 2.142649 10.919346 5.936302 7 7 0 2.702243 12.622879 4.566532 8 7 0 -0.492305 7.381488 6.489956 9 7 0 3.768985 4.253912 11.989936 10 6 0 3.059855 11.797205 5.584162 11 6 0 1.480525 12.212632 4.283481 12 6 0 -0.101933 10.428123 5.115899 13 6 0 -0.055007 9.191448 4.179766 14 6 0 -1.351029 8.339173 4.373847 15 6 0 -1.368437 7.117729 3.444053 16 6 0 -1.478305 7.879627 5.803348 17 6 0 -2.193748 7.228956 8.034238 18 6 0 -0.874477 7.012840 7.765500 19 6 0 2.985190 4.721986 11.278488 20 6 0 0.121038 6.429797 8.682254 21 6 0 -0.114123 6.372000 10.060259 22 6 0 0.818489 5.810522 10.914199 23 6 0 2.013769 5.301509 10.397155 24 6 0 2.263981 5.360887 9.023590 25 6 0 1.322116 5.921543 8.177832 26 6 0 0.069825 9.649446 2.730022 27 6 0 1.179050 9.295214 1.966267 28 6 0 1.283422 9.734631 0.658403 29 6 0 0.320440 10.524915 0.057933 30 6 0 -0.791426 10.885562 0.808415 31 6 0 -0.893098 10.445605 2.114724 32 1 0 4.018117 11.848957 6.081895 33 1 0 0.825913 12.617265 3.525224 34 1 0 0.913059 7.973708 5.323070 35 1 0 -2.207601 8.974521 4.140459 36 1 0 -2.743997 7.003209 8.934868 37 1 0 -1.026883 6.783438 10.475434 38 1 0 0.629425 5.771812 11.980516 39 1 0 3.190955 4.966074 8.624348 40 1 0 1.510622 5.962237 7.112321 41 1 0 1.954187 8.677954 2.399037 42 1 0 0.440752 10.847442 -0.969019 43 1 0 -1.580025 11.502352 0.394572 44 1 0 -0.929942 11.081114 4.841410 45 1 0 -0.240056 10.104853 6.146888 46 1 0 -0.486174 6.499220 3.617115 47 1 0 -2.259290 6.513710 3.627499 48 1 0 -1.376692 7.427568 2.397769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917165 0.000000 3 F 8.714960 5.416652 0.000000 4 O 4.647882 4.234183 4.799808 0.000000 5 N 5.481726 3.871687 5.596387 2.847328 0.000000 6 N 5.976590 5.175507 6.190625 3.085761 1.352476 7 N 7.665379 5.320912 5.657466 4.505595 2.188576 8 N 2.551373 5.245267 7.415764 2.764525 4.375308 9 N 9.342008 12.661546 13.163602 9.005517 10.140153 10 C 7.254120 5.838233 6.175449 4.068942 2.084546 11 C 6.630207 4.015097 5.258402 3.819023 1.343592 12 C 4.117635 2.996498 5.825869 2.421279 1.449147 13 C 4.045088 2.869683 4.882126 1.407199 2.499223 14 C 2.847164 2.994223 5.875191 2.438904 3.849285 15 C 3.698089 3.804083 5.594902 2.960278 5.056999 16 C 1.734557 4.217843 7.165909 2.938888 4.277886 17 C 1.718406 6.332372 9.531593 4.986654 5.953376 18 C 2.540045 6.337953 8.789522 4.083443 5.355006 19 C 8.187400 11.551457 12.267413 7.976977 9.148733 20 C 3.984826 7.619960 9.490349 4.756760 6.054086 21 C 4.699726 8.699866 10.839783 6.072573 7.038154 22 C 6.072320 9.922506 11.637666 6.957018 7.940168 23 C 6.758193 10.190894 11.223829 6.760946 7.982960 24 C 6.291537 9.292180 9.927400 5.610310 7.130431 25 C 4.977331 7.977358 8.989236 4.476574 6.116836 26 C 5.273445 2.370002 3.620747 2.360592 3.012916 27 C 6.427544 3.618464 2.346090 2.654485 3.657179 28 C 7.590232 4.070366 1.346288 4.037339 4.668770 29 C 7.835706 3.614012 2.350035 4.948455 5.139534 30 C 6.923659 2.343809 3.605860 4.797170 4.700855 31 C 5.610303 1.356975 4.059849 3.683408 3.672705 32 H 8.042295 6.912464 6.818747 4.792613 3.126598 33 H 6.810503 3.414131 5.069083 4.311282 2.133349 34 H 4.119023 4.772476 5.745022 0.977278 3.239421 35 H 2.847561 2.277711 6.220535 3.355087 4.117462 36 H 2.453669 7.245577 10.610186 6.049513 6.881659 37 H 4.423444 8.705752 11.363667 6.572435 7.289068 38 H 6.768976 10.780289 12.683227 7.976205 8.785007 39 H 7.115197 9.734611 9.770236 5.797863 7.456222 40 H 4.919249 7.365239 7.984960 3.632802 5.625913 41 H 6.569863 4.507229 2.584622 2.261099 3.777881 42 H 8.867312 4.503005 2.590833 5.991428 6.106878 43 H 7.359796 2.554615 4.506150 5.763603 5.427105 44 H 4.183474 2.295804 6.144312 3.359262 2.073813 45 H 3.538013 3.824551 6.766938 2.722019 2.044078 46 H 4.194009 4.642375 5.468691 2.622943 5.180799 47 H 3.434056 4.388150 6.569947 3.939713 5.961068 48 H 4.593149 3.472153 4.882017 3.366808 5.264936 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445892 6.432487 0.000000 9 N 9.149834 11.237636 7.628243 0.000000 10 C 1.317538 1.358379 5.739065 9.921596 0.000000 11 C 2.200639 1.319476 5.665734 11.312282 2.087734 12 C 2.439777 3.603077 3.364879 10.017848 3.477149 13 C 3.301627 4.418907 2.967181 10.000046 4.297053 14 C 4.615663 5.900532 2.476386 10.045333 5.733999 15 C 5.743807 6.938088 3.180362 10.374328 6.788765 16 C 4.729574 6.442448 1.300681 8.885591 5.999196 17 C 6.068331 8.067844 2.302820 7.749362 7.380522 18 C 5.264010 7.382334 1.381654 6.857061 6.567142 19 C 8.225333 10.370850 6.488140 1.157405 9.082381 20 C 5.637660 7.871217 2.467402 5.383563 6.858855 21 C 6.540520 8.785582 3.729497 4.825813 7.716374 22 C 7.254857 9.499980 4.874427 3.505092 8.323064 23 C 7.174672 9.384702 5.086543 2.591369 8.151887 24 C 6.359444 8.531938 4.254320 3.505658 7.340931 25 C 5.538571 7.736546 2.876193 4.827038 6.653590 26 C 4.023614 4.375351 4.426819 11.337617 4.658247 27 C 4.396306 4.489416 5.188404 11.515052 4.783989 28 C 5.477046 5.062460 6.534333 12.830431 5.627880 29 C 6.166947 5.513792 7.205041 13.913685 6.297803 30 C 5.908059 5.417328 6.681910 13.776884 6.202517 31 C 4.903534 4.866042 5.356501 12.553561 5.430438 32 H 2.098275 2.151002 6.361502 9.625576 1.081057 33 H 3.229554 2.145919 6.159603 12.258005 3.146779 34 H 3.250343 5.038683 1.920259 8.151091 4.392725 35 H 5.092354 6.131772 3.316645 10.937002 6.148001 36 H 6.943114 8.962398 3.345266 7.701364 8.239801 37 H 6.910527 9.106073 4.065399 5.629615 8.109490 38 H 8.082047 10.305380 5.830573 3.487255 9.117330 39 H 6.615587 8.679365 4.894513 3.488334 7.478254 40 H 5.133752 7.229464 2.532454 5.640010 6.227539 41 H 4.191849 4.562901 4.939815 10.716855 4.593174 42 H 7.112318 6.237695 8.277665 14.915974 7.120809 43 H 6.701415 6.082652 7.437632 14.683469 6.967587 44 H 3.265850 3.955423 4.073876 10.944954 4.121038 45 H 2.526861 4.182715 2.756455 9.189511 3.751017 46 H 5.641529 6.968974 3.005270 9.656703 6.671750 47 H 6.642083 7.925941 3.474038 10.553537 7.748365 48 H 6.090935 6.952158 4.186915 11.338419 6.994982 11 12 13 14 15 11 C 0.000000 12 C 2.526176 0.000000 13 C 3.390600 1.551744 0.000000 14 C 4.798911 2.544522 1.563238 0.000000 15 C 5.897394 3.918903 2.562554 1.535169 0.000000 16 C 5.462563 2.976880 2.526394 1.506936 2.481700 17 C 7.239163 4.809060 4.825198 3.916787 4.665116 18 C 6.686428 4.391055 4.274967 3.672815 4.350851 19 C 10.358760 8.948063 8.922485 8.919692 9.277501 20 C 7.391792 5.362389 5.284894 4.937111 5.489129 21 C 8.368217 6.395231 6.521731 6.142881 6.775220 22 C 9.240765 7.469251 7.585924 7.340102 7.892688 23 C 9.242564 7.658331 7.620196 7.538535 7.942519 24 C 8.368324 6.822351 6.596478 6.599893 6.885651 25 C 7.400599 5.631395 5.345397 5.240319 5.574819 26 C 3.312587 2.515600 1.525484 2.537282 2.998003 27 C 3.737873 3.583933 2.536383 3.621015 3.662646 28 C 4.395512 4.719048 3.806106 4.763629 4.651922 29 C 4.695683 5.076493 4.348402 5.118436 5.091859 30 C 4.358779 4.386236 3.844261 4.416962 4.634230 31 C 3.668784 3.103755 2.557285 3.122562 3.614943 32 H 3.131442 4.463937 5.222144 6.638053 7.639221 33 H 1.080369 2.860680 3.597314 4.874558 5.921710 34 H 4.401277 2.664073 1.930592 2.482073 3.077114 35 H 4.909999 2.738298 2.163854 1.091720 2.153335 36 H 8.162112 5.770187 5.884730 4.952582 5.661654 37 H 8.608340 6.547051 6.810175 6.305136 7.047605 38 H 10.072383 8.327010 8.544827 8.268915 8.869846 39 H 8.618660 7.279170 6.938614 7.076311 7.228633 40 H 6.860807 5.150744 4.634530 4.619319 4.804199 41 H 4.033539 3.830413 2.733411 3.865113 3.816568 42 H 5.525723 6.123443 5.431213 6.168314 6.054677 43 H 4.999507 5.062573 4.689739 5.088494 5.344999 44 H 2.720656 1.089652 2.184977 2.813214 4.225317 45 H 3.297790 1.089276 2.176723 2.737803 4.183476 46 H 6.079064 4.222591 2.783985 2.169341 1.091280 47 H 6.847937 4.710855 3.512000 2.171241 1.091839 48 H 5.883573 4.244593 2.834367 2.176365 1.091228 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228445 1.363599 0.000000 19 C 7.737612 6.605411 5.699660 0.000000 20 C 3.598334 2.533143 1.473576 4.226158 0.000000 21 C 4.717544 3.027206 2.500947 3.716499 1.399121 22 C 5.973044 4.402238 3.771738 2.451981 2.418991 23 C 6.320153 5.196309 4.265704 1.433964 2.792195 24 C 5.542446 4.933543 3.763197 2.452122 2.418942 25 C 4.161084 3.753831 2.487160 3.717368 1.398339 26 C 3.869663 6.254377 5.761894 10.288609 6.767409 27 C 4.877357 7.243304 6.561806 10.530623 7.377973 28 C 6.126878 8.530654 7.910468 11.866290 8.755299 29 C 6.575928 8.989211 8.553893 12.910295 9.549275 30 C 5.869992 8.218868 7.962782 12.723008 9.093062 31 C 4.531297 6.861426 6.611769 11.479351 7.764511 32 H 6.785560 7.983941 7.082374 8.880609 7.163545 33 H 5.739728 7.647446 7.230549 11.274352 8.085578 34 H 2.440930 4.190147 3.175533 7.094675 3.780882 35 H 2.120345 4.267165 4.332012 9.797989 5.703164 36 H 3.489484 1.079292 2.205135 6.596978 2.932753 37 H 4.820145 2.742170 2.723894 4.581616 2.158304 38 H 6.858777 5.066230 4.644162 2.672940 3.401461 39 H 6.184563 5.870596 4.631912 2.673271 3.401504 40 H 3.784637 4.022047 2.686839 4.590155 2.148079 41 H 4.899864 7.145659 6.290697 9.775342 6.920510 42 H 7.639087 10.054484 9.629424 13.928273 10.619080 43 H 6.510709 8.775138 8.659335 13.611546 9.864588 44 H 3.387557 5.160472 5.010412 9.859145 6.123021 45 H 2.569612 3.955980 3.547243 8.106219 4.479342 46 H 2.769379 4.791586 4.198056 8.596835 5.101878 47 H 2.685143 4.464888 4.392026 9.447354 5.587804 48 H 3.436954 5.698843 5.407102 10.257356 6.537086 21 22 23 24 25 21 C 0.000000 22 C 1.383559 0.000000 23 C 2.405696 1.398257 0.000000 24 C 2.784315 2.421987 1.397431 0.000000 25 C 2.410234 2.784542 2.405873 1.384468 0.000000 26 C 8.031679 9.070754 9.025985 7.925594 6.718937 27 C 8.702309 9.609296 9.366233 8.152411 7.070054 28 C 10.082427 10.990731 10.725170 9.490389 8.431070 29 C 10.838915 11.846184 11.706872 10.527466 9.387606 30 C 10.316375 11.422554 11.445292 10.360822 9.133282 31 C 8.962845 10.091793 10.173999 9.140784 7.882613 32 H 7.930942 8.369676 8.093698 7.336593 6.840731 33 H 9.088107 10.046331 10.107162 9.217108 8.168578 34 H 5.105049 5.995752 5.839396 4.727120 3.539544 35 H 6.797043 8.065461 8.393880 7.543100 6.170895 36 H 2.929363 4.246359 5.260267 5.271142 4.275088 37 H 1.083874 2.131778 3.383461 3.867982 3.397004 38 H 2.144872 1.083640 2.155139 3.403534 3.868159 39 H 3.868076 3.403690 2.154328 1.083768 2.145893 40 H 3.390876 3.867343 3.388194 2.140589 1.082822 41 H 8.263756 9.056488 8.681810 7.415093 6.433645 42 H 11.915638 12.912169 12.744476 11.544638 10.426224 43 H 11.040602 12.198867 12.305181 11.267383 10.007346 44 H 7.076560 8.228908 8.540233 7.772565 6.544055 45 H 5.409669 6.503003 6.798280 6.086939 4.905629 46 H 6.455131 7.444722 7.324833 6.171639 4.940016 47 H 6.782495 7.941235 8.096711 7.134899 5.820882 48 H 7.837223 8.942217 8.944581 7.837549 6.554449 26 27 28 29 30 26 C 0.000000 27 C 1.392545 0.000000 28 C 2.402433 1.383651 0.000000 29 C 2.822998 2.427161 1.382912 0.000000 30 C 2.441784 2.784350 2.377423 1.389078 0.000000 31 C 1.392725 2.374707 2.713594 2.389426 1.382151 32 H 5.626892 5.614295 6.431423 7.191247 7.202044 33 H 3.164169 3.686608 4.091156 4.081120 3.604946 34 H 3.200475 3.617355 4.999714 5.880606 5.636158 35 H 2.762521 4.037246 4.988960 5.045962 4.093916 36 H 7.308917 8.318953 9.601075 10.029614 9.215445 37 H 8.331156 9.142268 10.508147 11.150706 10.504004 38 H 10.045936 10.630223 12.013405 12.838826 12.368715 39 H 8.149755 8.192635 9.478086 10.607735 10.582462 40 H 5.905586 6.140077 7.479013 8.485219 8.323327 41 H 2.145733 1.081267 2.143898 3.400171 3.865489 42 H 3.905853 3.401528 2.144048 1.083110 2.163096 43 H 3.407286 3.867063 3.375467 2.163442 1.083321 44 H 2.739921 3.987948 4.920320 4.975386 4.040108 45 H 3.460982 4.488538 5.708023 6.129110 5.423358 46 H 3.319637 3.649089 4.727932 5.433657 5.217468 47 H 4.007877 4.724260 5.633886 5.957061 5.405085 48 H 2.671992 3.194700 3.927358 4.236584 3.850494 31 32 33 34 35 31 C 0.000000 32 H 6.467448 0.000000 33 H 3.108153 4.161374 0.000000 34 H 4.434633 5.023421 4.980208 0.000000 35 H 2.827651 7.126789 4.780200 3.484066 0.000000 36 H 7.860679 8.794709 8.574738 5.230775 5.211539 37 H 9.128572 8.391346 9.261307 5.632669 6.806382 38 H 11.022535 9.121878 10.880754 7.017862 8.931548 39 H 9.438218 7.383924 9.493957 5.013293 8.081913 40 H 7.131229 6.480955 7.591145 2.757628 5.633027 41 H 3.363400 5.280011 4.249644 3.182748 4.521171 42 H 3.383799 7.969690 4.845497 6.933383 6.052138 43 H 2.132488 7.987802 4.102749 6.554151 4.562395 44 H 2.800008 5.158651 2.678644 3.644808 2.561538 45 H 4.098893 4.601974 3.784393 2.559322 3.028967 46 H 4.242254 7.415084 6.257835 2.653724 3.060116 47 H 4.428856 8.596207 6.839761 3.882056 2.514238 48 H 3.069613 7.888310 5.749398 3.754813 2.473953 36 37 38 39 40 36 H 0.000000 37 H 2.317353 0.000000 38 H 4.708746 2.456016 0.000000 39 H 6.282515 4.951716 4.298199 0.000000 40 H 4.744163 4.292299 4.950969 2.470241 0.000000 41 H 8.221605 8.814996 10.099773 7.352697 5.457739 42 H 11.090884 12.232970 13.909999 11.583902 9.503572 43 H 9.722847 11.144410 13.113156 11.541854 9.239757 44 H 6.056113 7.086723 9.032561 8.287710 6.108706 45 H 4.864437 5.512458 7.318638 6.657079 4.599804 46 H 5.799160 6.885469 8.468776 6.398766 4.061035 47 H 5.351889 6.963174 8.869498 7.554394 5.163366 48 H 6.692030 8.110853 9.929506 8.105100 5.719333 41 42 43 44 45 41 H 0.000000 42 H 4.282635 0.000000 43 H 4.948309 2.524248 0.000000 44 H 4.478680 5.974486 4.513803 0.000000 45 H 4.571339 7.186868 6.069404 1.770114 0.000000 46 H 3.490840 6.387398 6.050837 4.763358 4.411453 47 H 4.893512 6.870184 5.983290 4.909371 4.829176 48 H 3.557839 5.131656 4.545108 4.418072 4.745070 46 47 48 46 H 0.000000 47 H 1.773206 0.000000 48 H 1.772472 1.768149 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299216 0.0724489 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4547751977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000517 0.000008 0.000047 Rot= 1.000000 0.000001 -0.000005 0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2838 2415. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2918 2432. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817516 A.U. after 6 cycles NFock= 6 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 -0.000004689 -0.000004008 0.000001572 2 9 0.000003745 0.000007223 -0.000005134 3 9 0.000006733 -0.000001015 -0.000005453 4 8 -0.000001655 -0.000007316 -0.000005084 5 7 -0.000014230 0.000019556 0.000000645 6 7 0.000015537 -0.000001217 -0.000003193 7 7 0.000005891 0.000000104 -0.000001764 8 7 -0.000018499 0.000004179 -0.000005522 9 7 -0.000006859 0.000007613 -0.000007896 10 6 -0.000002207 -0.000006343 0.000008285 11 6 -0.000000869 -0.000012624 0.000009486 12 6 0.000003707 -0.000026353 -0.000007336 13 6 -0.000015585 0.000022744 -0.000008227 14 6 0.000001473 -0.000006291 0.000006228 15 6 0.000005096 0.000008851 0.000007073 16 6 0.000036916 -0.000007754 -0.000001490 17 6 -0.000002589 0.000004549 -0.000001547 18 6 0.000003483 -0.000004872 0.000006354 19 6 0.000011223 -0.000019960 0.000011270 20 6 0.000001879 -0.000001293 0.000000608 21 6 0.000002403 -0.000002711 -0.000014122 22 6 0.000010003 -0.000004061 -0.000008903 23 6 -0.000007738 0.000006775 -0.000000197 24 6 -0.000004776 0.000001095 0.000005027 25 6 -0.000009694 0.000003567 0.000004720 26 6 0.000001356 -0.000005600 0.000006043 27 6 0.000005834 -0.000000233 -0.000003081 28 6 -0.000015807 0.000000749 0.000018488 29 6 0.000005620 0.000003699 -0.000006402 30 6 0.000004161 -0.000000566 -0.000004075 31 6 -0.000007858 -0.000002368 0.000011454 32 1 0.000002296 0.000002107 -0.000001441 33 1 0.000000055 0.000003974 0.000000163 34 1 -0.000004073 0.000004694 -0.000001611 35 1 0.000000656 0.000002829 -0.000000925 36 1 0.000000751 0.000002025 0.000001649 37 1 -0.000002065 0.000000179 0.000000457 38 1 0.000001570 -0.000001692 -0.000000779 39 1 -0.000001853 -0.000000914 0.000001124 40 1 -0.000001637 0.000000536 -0.000002761 41 1 0.000000470 0.000000282 -0.000002329 42 1 -0.000001650 0.000001077 0.000001887 43 1 -0.000000474 0.000001528 -0.000000028 44 1 -0.000001929 0.000005236 -0.000008871 45 1 0.000003929 0.000001866 0.000005049 46 1 -0.000002554 0.000000764 -0.000000892 47 1 -0.000005177 -0.000002384 0.000000671 48 1 -0.000000325 0.000001776 0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036916 RMS 0.000007521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016163 RMS 0.000004343 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= -9.77D-08 DEPred=-1.04D-07 R= 9.39D-01 Trust test= 9.39D-01 RLast= 1.94D-03 DXMaxT set to 1.01D-01 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00237 0.00287 0.00322 0.00742 0.00956 Eigenvalues --- 0.00974 0.01114 0.01269 0.01562 0.01639 Eigenvalues --- 0.01811 0.01885 0.02030 0.02116 0.02124 Eigenvalues --- 0.02176 0.02183 0.02212 0.02213 0.02220 Eigenvalues --- 0.02231 0.02238 0.02243 0.02249 0.02261 Eigenvalues --- 0.02263 0.02273 0.02290 0.02299 0.02305 Eigenvalues --- 0.02392 0.02473 0.02526 0.02576 0.03137 Eigenvalues --- 0.04391 0.04458 0.04652 0.05115 0.05402 Eigenvalues --- 0.05524 0.05601 0.05934 0.06004 0.06758 Eigenvalues --- 0.06918 0.08204 0.08568 0.09578 0.12701 Eigenvalues --- 0.15429 0.15699 0.15987 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16017 0.16030 0.16095 0.16509 0.17170 Eigenvalues --- 0.18643 0.19295 0.20572 0.22009 0.22114 Eigenvalues --- 0.22370 0.22918 0.22996 0.23512 0.23646 Eigenvalues --- 0.23913 0.24409 0.24726 0.24943 0.24983 Eigenvalues --- 0.25015 0.25049 0.25189 0.25816 0.26126 Eigenvalues --- 0.26684 0.27900 0.28887 0.29663 0.30306 Eigenvalues --- 0.30902 0.32742 0.33574 0.34550 0.34666 Eigenvalues --- 0.34697 0.34743 0.35036 0.35061 0.35430 Eigenvalues --- 0.35497 0.35534 0.35566 0.35580 0.35621 Eigenvalues --- 0.35667 0.35838 0.35934 0.36110 0.36321 Eigenvalues --- 0.38066 0.40134 0.40442 0.42194 0.42799 Eigenvalues --- 0.43352 0.43691 0.44621 0.46084 0.46902 Eigenvalues --- 0.46995 0.47092 0.47243 0.47270 0.47645 Eigenvalues --- 0.48113 0.48566 0.49315 0.50609 0.52372 Eigenvalues --- 0.52565 0.53297 0.54012 0.56048 0.60373 Eigenvalues --- 0.64666 0.65750 1.30112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.59142542D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05010 0.07522 0.02639 -0.13837 -0.02902 RFO-DIIS coefs: -0.03939 0.03768 0.02640 -0.00571 -0.00329 Iteration 1 RMS(Cart)= 0.00036520 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27784 0.00001 0.00002 0.00001 0.00003 3.27786 R2 3.24732 -0.00000 -0.00001 -0.00000 -0.00001 3.24731 R3 2.56431 -0.00000 -0.00000 -0.00001 -0.00001 2.56430 R4 2.54412 0.00001 -0.00000 0.00002 0.00002 2.54413 R5 2.65922 -0.00000 0.00003 -0.00004 -0.00001 2.65921 R6 1.84679 -0.00000 -0.00001 0.00000 -0.00001 1.84678 R7 2.55581 0.00001 -0.00004 0.00006 0.00002 2.55583 R8 2.53902 -0.00001 0.00003 -0.00005 -0.00001 2.53901 R9 2.73849 0.00000 0.00003 -0.00001 0.00002 2.73851 R10 2.48979 -0.00000 -0.00001 -0.00000 -0.00001 2.48977 R11 2.56696 -0.00000 0.00003 -0.00001 0.00001 2.56698 R12 2.49345 0.00000 -0.00004 0.00005 0.00001 2.49346 R13 2.45793 -0.00002 0.00001 -0.00002 -0.00002 2.45791 R14 2.61095 0.00000 -0.00001 0.00001 0.00001 2.61096 R15 2.18718 -0.00001 0.00001 -0.00002 -0.00000 2.18717 R16 2.04290 0.00000 -0.00001 0.00001 0.00000 2.04290 R17 2.04160 0.00000 -0.00001 0.00001 0.00001 2.04161 R18 2.93237 -0.00001 0.00004 -0.00006 -0.00002 2.93235 R19 2.05914 0.00001 -0.00001 0.00002 0.00001 2.05916 R20 2.05843 0.00000 -0.00001 0.00002 0.00001 2.05844 R21 2.95409 -0.00001 0.00005 -0.00005 0.00000 2.95410 R22 2.88275 -0.00001 0.00000 -0.00004 -0.00004 2.88270 R23 2.90105 -0.00001 0.00000 -0.00004 -0.00004 2.90101 R24 2.84770 -0.00000 -0.00004 0.00003 -0.00000 2.84769 R25 2.06305 0.00000 -0.00002 0.00002 -0.00000 2.06305 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00001 2.06221 R27 2.06328 0.00001 -0.00001 0.00002 0.00002 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00001 -0.00001 -0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78466 -0.00001 0.00002 -0.00003 -0.00001 2.78465 R32 2.70980 0.00001 -0.00002 0.00004 0.00002 2.70982 R33 2.64396 -0.00001 0.00001 -0.00004 -0.00002 2.64393 R34 2.64248 -0.00001 0.00002 -0.00004 -0.00002 2.64245 R35 2.61455 0.00000 0.00000 0.00001 0.00001 2.61456 R36 2.04822 0.00000 -0.00001 0.00001 0.00000 2.04823 R37 2.64232 -0.00001 0.00001 -0.00004 -0.00003 2.64230 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00001 0.00001 -0.00002 -0.00001 2.64075 R40 2.61626 0.00000 0.00000 0.00001 0.00001 2.61628 R41 2.04802 -0.00000 -0.00000 -0.00001 -0.00001 2.04802 R42 2.04624 0.00000 -0.00001 0.00001 0.00000 2.04624 R43 2.63153 0.00000 0.00000 0.00000 0.00001 2.63154 R44 2.63187 0.00001 -0.00001 0.00001 0.00000 2.63187 R45 2.61472 -0.00001 -0.00000 -0.00002 -0.00002 2.61470 R46 2.04330 -0.00000 0.00001 -0.00000 0.00000 2.04330 R47 2.61333 -0.00000 0.00001 -0.00001 0.00000 2.61333 R48 2.62498 -0.00000 -0.00001 0.00000 -0.00001 2.62497 R49 2.04678 -0.00000 0.00001 -0.00001 -0.00000 2.04678 R50 2.61189 0.00001 0.00001 0.00001 0.00002 2.61191 R51 2.04718 0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56249 0.00000 -0.00003 0.00004 0.00001 1.56250 A2 1.86285 -0.00001 0.00012 -0.00018 -0.00005 1.86279 A3 1.90974 -0.00000 0.00007 -0.00008 -0.00002 1.90972 A4 2.11316 0.00000 -0.00010 0.00008 -0.00002 2.11314 A5 2.25998 0.00000 0.00003 0.00000 0.00003 2.26001 A6 1.79151 0.00000 -0.00012 0.00014 0.00002 1.79153 A7 1.78798 0.00000 -0.00010 0.00010 0.00000 1.78798 A8 1.96042 0.00000 -0.00003 0.00005 0.00002 1.96044 A9 2.00639 -0.00000 0.00014 -0.00016 -0.00002 2.00638 A10 2.12459 0.00001 -0.00008 0.00011 0.00003 2.12462 A11 2.15218 -0.00000 -0.00006 0.00005 -0.00002 2.15216 A12 1.92916 0.00000 0.00002 -0.00000 0.00001 1.92917 A13 2.14576 0.00000 -0.00002 0.00000 -0.00001 2.14575 A14 2.20823 -0.00000 -0.00000 0.00000 0.00000 2.20823 A15 1.96761 0.00002 0.00004 0.00003 0.00006 1.96767 A16 1.89744 -0.00000 0.00004 -0.00006 -0.00003 1.89741 A17 1.85714 -0.00001 -0.00003 -0.00003 -0.00006 1.85709 A18 1.92687 -0.00001 0.00003 -0.00005 -0.00002 1.92685 A19 1.91592 -0.00000 -0.00004 0.00005 0.00002 1.91594 A20 1.89644 0.00000 -0.00004 0.00006 0.00003 1.89647 A21 1.91519 0.00001 -0.00001 0.00002 0.00001 1.91520 A22 1.92460 -0.00001 -0.00003 -0.00006 -0.00009 1.92451 A23 1.86990 -0.00001 0.00002 -0.00008 -0.00006 1.86984 A24 1.91190 -0.00000 0.00002 -0.00002 0.00000 1.91191 A25 1.91402 0.00000 -0.00000 0.00006 0.00006 1.91409 A26 1.92785 0.00001 0.00001 0.00006 0.00008 1.92793 A27 1.94764 0.00000 -0.00001 0.00001 -0.00001 1.94764 A28 1.93270 -0.00000 -0.00013 0.00012 -0.00001 1.93269 A29 1.88248 -0.00000 0.00010 -0.00010 -0.00000 1.88247 A30 1.90811 -0.00000 0.00007 -0.00005 0.00002 1.90813 A31 1.90145 -0.00000 0.00000 -0.00001 -0.00001 1.90144 A32 1.89020 0.00000 -0.00002 0.00003 0.00001 1.89021 A33 1.92381 0.00000 0.00005 -0.00002 0.00003 1.92385 A34 1.92586 0.00000 -0.00002 0.00002 -0.00000 1.92586 A35 1.93359 -0.00000 -0.00003 0.00000 -0.00003 1.93356 A36 1.89595 -0.00000 0.00000 -0.00000 0.00000 1.89595 A37 1.89557 0.00000 0.00001 -0.00001 0.00001 1.89558 A38 1.88809 0.00000 -0.00002 0.00001 -0.00000 1.88809 A39 1.98332 -0.00000 0.00004 -0.00006 -0.00002 1.98330 A40 2.14210 -0.00001 -0.00002 -0.00006 -0.00007 2.14203 A41 2.15739 0.00001 -0.00002 0.00011 0.00009 2.15748 A42 1.92820 -0.00000 0.00003 -0.00003 0.00000 1.92820 A43 2.10942 0.00000 -0.00002 0.00002 0.00001 2.10942 A44 2.24536 0.00000 -0.00001 0.00001 -0.00001 2.24536 A45 1.99026 -0.00000 0.00000 -0.00001 -0.00001 1.99025 A46 2.08639 -0.00000 0.00000 -0.00000 0.00000 2.08639 A47 2.20646 0.00000 -0.00000 0.00001 0.00000 2.20647 A48 2.11243 0.00000 0.00001 0.00001 0.00002 2.11244 A49 2.09401 0.00000 -0.00001 0.00001 -0.00000 2.09401 A50 2.07675 -0.00000 -0.00000 -0.00001 -0.00001 2.07673 A51 2.10756 0.00000 -0.00000 0.00001 0.00001 2.10757 A52 2.09801 -0.00000 0.00000 -0.00001 -0.00000 2.09801 A53 2.07748 -0.00000 -0.00000 0.00000 -0.00000 2.07748 A54 2.08946 0.00000 -0.00001 0.00002 0.00001 2.08947 A55 2.09929 -0.00000 -0.00001 0.00001 0.00000 2.09929 A56 2.09440 -0.00000 0.00002 -0.00003 -0.00001 2.09439 A57 2.09318 0.00000 -0.00001 0.00002 0.00001 2.09319 A58 2.09439 0.00000 -0.00001 0.00002 0.00001 2.09440 A59 2.09561 -0.00001 0.00002 -0.00005 -0.00002 2.09559 A60 2.08962 0.00000 -0.00002 0.00003 0.00001 2.08962 A61 2.09412 -0.00000 0.00002 -0.00003 -0.00001 2.09411 A62 2.09945 -0.00000 -0.00000 0.00000 0.00000 2.09945 A63 2.10733 0.00000 0.00001 -0.00000 0.00001 2.10734 A64 2.08384 -0.00000 -0.00001 -0.00001 -0.00002 2.08382 A65 2.09198 0.00000 0.00000 0.00001 0.00001 2.09200 A66 2.10603 -0.00001 -0.00001 -0.00003 -0.00004 2.10599 A67 2.13520 0.00001 0.00002 0.00002 0.00004 2.13524 A68 2.04186 -0.00000 -0.00001 0.00001 0.00000 2.04186 A69 2.09176 -0.00000 0.00001 -0.00001 0.00000 2.09177 A70 2.09062 0.00000 0.00001 0.00001 0.00002 2.09064 A71 2.10080 -0.00000 -0.00002 -0.00000 -0.00002 2.10078 A72 2.06805 -0.00000 0.00000 -0.00000 -0.00000 2.06805 A73 2.07464 -0.00000 0.00002 -0.00002 -0.00001 2.07463 A74 2.14050 0.00001 -0.00002 0.00003 0.00001 2.14051 A75 2.06140 -0.00000 0.00001 -0.00002 -0.00001 2.06139 A76 2.09961 0.00000 -0.00001 0.00002 0.00001 2.09963 A77 2.12217 0.00000 -0.00000 0.00000 -0.00000 2.12217 A78 2.07929 0.00000 -0.00001 0.00002 0.00001 2.07930 A79 2.12246 -0.00000 -0.00000 -0.00001 -0.00001 2.12245 A80 2.08144 -0.00000 0.00001 -0.00001 -0.00000 2.08143 A81 2.07796 0.00001 0.00000 0.00003 0.00003 2.07799 A82 2.05367 -0.00001 -0.00001 -0.00001 -0.00002 2.05364 A83 2.15156 -0.00000 0.00001 -0.00002 -0.00001 2.15154 A84 3.14144 -0.00000 -0.00007 0.00004 -0.00004 3.14141 A85 3.14202 -0.00001 -0.00001 -0.00011 -0.00013 3.14189 D1 0.00030 0.00000 -0.00001 0.00008 0.00007 0.00037 D2 3.11344 0.00000 0.00005 0.00000 0.00006 3.11349 D3 0.00688 -0.00000 -0.00002 -0.00004 -0.00006 0.00682 D4 -3.11443 -0.00000 0.00002 -0.00009 -0.00008 -3.11451 D5 1.27112 -0.00000 -0.00010 -0.00008 -0.00018 1.27093 D6 -0.83643 0.00000 -0.00010 -0.00004 -0.00014 -0.83657 D7 -2.93522 -0.00000 -0.00010 -0.00004 -0.00014 -2.93535 D8 0.00091 0.00000 0.00002 0.00003 0.00005 0.00097 D9 3.11830 -0.00000 0.00005 -0.00010 -0.00005 3.11826 D10 -0.00148 -0.00000 -0.00001 -0.00002 -0.00003 -0.00152 D11 -3.13409 0.00000 0.00007 -0.00004 0.00003 -3.13406 D12 -3.11621 0.00000 -0.00004 0.00012 0.00008 -3.11614 D13 0.03437 0.00000 0.00005 0.00010 0.00015 0.03451 D14 -1.56018 0.00000 0.00027 0.00011 0.00038 -1.55980 D15 2.58054 0.00000 0.00018 0.00021 0.00039 2.58093 D16 0.54089 0.00000 0.00022 0.00018 0.00040 0.54129 D17 1.55183 0.00000 0.00030 -0.00004 0.00026 1.55209 D18 -0.59063 0.00000 0.00022 0.00005 0.00027 -0.59037 D19 -2.63029 0.00000 0.00026 0.00002 0.00028 -2.63001 D20 -0.00008 -0.00000 -0.00003 -0.00003 -0.00006 -0.00014 D21 3.13442 -0.00000 0.00003 -0.00005 -0.00002 3.13439 D22 -0.00077 0.00000 0.00002 0.00002 0.00004 -0.00073 D23 -3.13514 0.00000 -0.00003 0.00004 0.00000 -3.13514 D24 0.00132 -0.00000 -0.00001 0.00001 -0.00000 0.00132 D25 3.13353 -0.00000 -0.00010 0.00002 -0.00007 3.13346 D26 -0.00739 -0.00000 0.00004 -0.00010 -0.00006 -0.00745 D27 -3.12024 -0.00000 -0.00003 -0.00002 -0.00004 -3.12028 D28 0.01303 0.00000 -0.00005 0.00007 0.00001 0.01304 D29 -3.14063 0.00000 -0.00004 0.00008 0.00004 -3.14060 D30 0.92684 0.00000 -0.00034 0.00001 -0.00032 0.92652 D31 3.04205 -0.00001 -0.00038 -0.00005 -0.00043 3.04162 D32 -1.12265 0.00000 -0.00035 0.00006 -0.00029 -1.12294 D33 3.05275 0.00000 -0.00024 -0.00009 -0.00033 3.05242 D34 -1.11523 -0.00001 -0.00028 -0.00015 -0.00043 -1.11566 D35 1.00326 0.00000 -0.00026 -0.00004 -0.00030 1.00296 D36 -1.14016 0.00000 -0.00030 -0.00001 -0.00030 -1.14046 D37 0.97505 -0.00001 -0.00034 -0.00007 -0.00041 0.97465 D38 3.09354 0.00000 -0.00031 0.00004 -0.00027 3.09327 D39 -1.05498 0.00000 -0.00001 0.00000 -0.00001 -1.05498 D40 1.07490 -0.00000 -0.00002 0.00003 0.00001 1.07490 D41 3.14033 0.00000 -0.00007 0.00008 0.00001 3.14034 D42 3.11870 0.00000 0.00002 0.00002 0.00003 3.11873 D43 -1.03462 0.00000 0.00000 0.00005 0.00005 -1.03457 D44 1.03082 0.00000 -0.00004 0.00009 0.00005 1.03087 D45 1.00857 -0.00000 -0.00000 -0.00009 -0.00009 1.00847 D46 3.13844 -0.00001 -0.00002 -0.00006 -0.00008 3.13836 D47 -1.07931 -0.00000 -0.00006 -0.00002 -0.00008 -1.07939 D48 -0.01001 -0.00000 0.00002 -0.00005 -0.00003 -0.01004 D49 -3.13613 -0.00000 0.00002 -0.00002 0.00000 -3.13613 D50 2.06759 0.00000 0.00001 -0.00003 -0.00002 2.06758 D51 -1.05853 0.00000 0.00002 0.00000 0.00002 -1.05851 D52 -2.10672 0.00000 0.00004 0.00003 0.00008 -2.10665 D53 1.05034 0.00001 0.00005 0.00006 0.00011 1.05045 D54 1.00355 -0.00000 0.00006 0.00005 0.00011 1.00366 D55 3.09761 -0.00000 0.00009 0.00005 0.00013 3.09774 D56 -1.09502 -0.00000 0.00003 0.00007 0.00010 -1.09492 D57 -1.14043 0.00000 0.00019 -0.00008 0.00011 -1.14032 D58 0.95363 0.00000 0.00021 -0.00008 0.00013 0.95376 D59 3.04418 0.00000 0.00016 -0.00006 0.00010 3.04428 D60 3.08018 -0.00000 0.00018 -0.00008 0.00010 3.08028 D61 -1.10895 -0.00000 0.00020 -0.00008 0.00012 -1.10883 D62 0.98161 -0.00000 0.00015 -0.00006 0.00009 0.98170 D63 2.38635 0.00000 -0.00005 0.00004 -0.00001 2.38633 D64 -0.78655 0.00000 0.00002 -0.00005 -0.00003 -0.78658 D65 -1.74398 0.00000 -0.00011 0.00010 -0.00001 -1.74399 D66 1.36631 0.00000 -0.00004 0.00001 -0.00003 1.36628 D67 0.32561 0.00000 -0.00008 0.00007 -0.00001 0.32560 D68 -2.84728 0.00000 -0.00001 -0.00002 -0.00003 -2.84731 D69 -0.01253 0.00000 0.00004 -0.00000 0.00004 -0.01249 D70 -3.14108 0.00000 0.00003 -0.00002 0.00002 -3.14106 D71 3.10677 0.00000 0.00001 0.00005 0.00006 3.10683 D72 -0.02177 0.00000 -0.00000 0.00004 0.00003 -0.02174 D73 2.84348 0.00000 0.00010 0.00012 0.00022 2.84370 D74 -0.29981 0.00000 0.00010 0.00013 0.00023 -0.29959 D75 -0.31181 0.00000 0.00011 0.00013 0.00025 -0.31156 D76 2.82808 0.00000 0.00011 0.00014 0.00025 2.82833 D77 3.12959 0.00000 -0.00000 0.00002 0.00002 3.12962 D78 -0.02959 0.00000 0.00002 0.00000 0.00002 -0.02956 D79 -0.01031 0.00000 -0.00000 0.00002 0.00002 -0.01030 D80 3.11369 0.00000 0.00002 -0.00001 0.00002 3.11371 D81 -3.13280 -0.00000 0.00000 -0.00002 -0.00002 -3.13281 D82 0.00088 -0.00000 -0.00000 -0.00000 -0.00001 0.00087 D83 0.00713 -0.00000 0.00000 -0.00001 -0.00001 0.00712 D84 3.14081 0.00000 -0.00000 0.00000 -0.00000 3.14080 D85 0.00659 -0.00000 0.00000 -0.00001 -0.00001 0.00658 D86 3.13915 -0.00000 0.00001 -0.00002 -0.00001 3.13914 D87 -3.11762 -0.00000 -0.00002 0.00001 -0.00001 -3.11763 D88 0.01494 0.00000 -0.00002 0.00001 -0.00001 0.01493 D89 3.13853 0.00000 -0.00001 0.00000 -0.00000 3.13852 D90 0.00042 0.00000 -0.00000 0.00001 0.00000 0.00042 D91 0.00594 0.00000 -0.00001 0.00001 -0.00001 0.00593 D92 -3.13217 0.00000 -0.00001 0.00001 -0.00000 -3.13217 D93 3.14152 -0.00000 0.00001 0.00000 0.00001 3.14153 D94 0.00332 -0.00000 0.00001 -0.00000 0.00001 0.00333 D95 -0.00355 -0.00000 0.00000 -0.00000 0.00000 -0.00355 D96 3.14143 -0.00000 0.00001 -0.00001 -0.00000 3.14143 D97 -0.00028 0.00000 -0.00000 0.00001 0.00000 -0.00028 D98 -3.13392 -0.00000 0.00000 -0.00001 -0.00001 -3.13393 D99 3.13791 0.00000 -0.00000 0.00001 0.00001 3.13791 D100 0.00427 -0.00000 0.00000 -0.00001 -0.00001 0.00426 D101 -3.12673 0.00000 0.00001 0.00002 0.00003 -3.12671 D102 0.01490 0.00000 0.00004 -0.00001 0.00003 0.01494 D103 0.00019 -0.00000 0.00000 -0.00001 -0.00000 0.00018 D104 -3.14136 -0.00000 0.00004 -0.00004 0.00000 -3.14136 D105 -0.01168 0.00000 0.00008 -0.00004 0.00004 -0.01164 D106 3.12677 -0.00000 -0.00001 -0.00000 -0.00001 3.12676 D107 -3.13834 0.00000 0.00008 -0.00001 0.00007 -3.13826 D108 0.00012 0.00000 -0.00001 0.00003 0.00002 0.00013 D109 3.14091 -0.00000 0.00001 -0.00003 -0.00002 3.14089 D110 -0.00037 0.00000 -0.00001 0.00001 -0.00000 -0.00037 D111 -0.00073 -0.00000 -0.00002 0.00000 -0.00002 -0.00075 D112 3.14118 0.00000 -0.00005 0.00004 -0.00001 3.14117 D113 -3.14105 0.00000 0.00000 0.00001 0.00001 -3.14104 D114 0.00047 0.00000 -0.00003 0.00004 0.00001 0.00048 D115 0.00023 -0.00000 0.00003 -0.00003 0.00000 0.00023 D116 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D117 0.00008 0.00000 -0.00003 0.00004 0.00001 0.00009 D118 -3.14105 -0.00000 -0.00005 0.00003 -0.00002 -3.14106 D119 -3.14144 0.00000 -0.00000 0.00001 0.00001 -3.14143 D120 0.00062 -0.00000 -0.00002 0.00000 -0.00002 0.00061 D121 3.13824 -0.00000 -0.00007 -0.00001 -0.00007 3.13817 D122 -0.00025 -0.00000 0.00003 -0.00005 -0.00002 -0.00027 D123 -0.00381 -0.00000 -0.00005 0.00000 -0.00005 -0.00386 D124 3.14088 0.00000 0.00004 -0.00004 0.00000 3.14089 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002194 0.000006 NO RMS Displacement 0.000365 0.000004 NO Predicted change in Energy=-1.789369D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977938 7.926721 6.673683 2 9 0 -1.989671 10.819008 2.821440 3 9 0 2.367655 9.376429 -0.054811 4 8 0 1.084459 8.418772 4.469858 5 7 0 1.125680 11.197471 5.089471 6 7 0 2.142510 10.918617 5.936537 7 7 0 2.702597 12.622490 4.567410 8 7 0 -0.492306 7.381461 6.489881 9 7 0 3.769303 4.254464 11.989960 10 6 0 3.059935 11.796403 5.584808 11 6 0 1.480807 12.212609 4.284115 12 6 0 -0.102104 10.428111 5.115768 13 6 0 -0.055212 9.191488 4.179588 14 6 0 -1.351171 8.339134 4.373763 15 6 0 -1.368578 7.117723 3.443960 16 6 0 -1.478304 7.879583 5.803274 17 6 0 -2.193697 7.229020 8.034227 18 6 0 -0.874436 7.012881 7.765461 19 6 0 2.985437 4.722348 11.278469 20 6 0 0.121111 6.429910 8.682219 21 6 0 -0.114101 6.371943 10.060197 22 6 0 0.818568 5.810548 10.914140 23 6 0 2.013952 5.301780 10.397131 24 6 0 2.264208 5.361322 9.023586 25 6 0 1.322289 5.921896 8.177826 26 6 0 0.069637 9.649451 2.729859 27 6 0 1.178884 9.295153 1.966160 28 6 0 1.283341 9.734539 0.658305 29 6 0 0.320433 10.524855 0.057759 30 6 0 -0.791451 10.885565 0.808176 31 6 0 -0.893216 10.445651 2.114503 32 1 0 4.018170 11.847795 6.082634 33 1 0 0.826328 12.617677 3.525971 34 1 0 0.912880 7.973831 5.322882 35 1 0 -2.207795 8.974435 4.140440 36 1 0 -2.743905 7.003366 8.934905 37 1 0 -1.026956 6.783183 10.475364 38 1 0 0.629460 5.771715 11.980442 39 1 0 3.191265 4.966699 8.624360 40 1 0 1.510830 5.962725 7.112325 41 1 0 1.953981 8.677858 2.398957 42 1 0 0.440810 10.847359 -0.969192 43 1 0 -1.579989 11.502396 0.394277 44 1 0 -0.929920 11.081280 4.841093 45 1 0 -0.240516 10.104830 6.146718 46 1 0 -0.486338 6.499182 3.616994 47 1 0 -2.259457 6.513717 3.627377 48 1 0 -1.376831 7.427616 2.397694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917497 0.000000 3 F 8.714910 5.416655 0.000000 4 O 4.647798 4.234228 4.799618 0.000000 5 N 5.481535 3.872030 5.596636 2.847241 0.000000 6 N 5.976104 5.175778 6.190742 3.085424 1.352488 7 N 7.665188 5.321498 5.658094 4.505455 2.188582 8 N 2.551364 5.245597 7.415677 2.764542 4.375038 9 N 9.342030 12.661784 13.163421 9.005653 10.139567 10 C 7.253689 5.838667 6.175827 4.068661 2.084567 11 C 6.630180 4.015690 5.258964 3.819004 1.343584 12 C 4.117582 2.996607 5.825859 2.421275 1.449158 13 C 4.045056 2.869759 4.882072 1.407194 2.499272 14 C 2.847120 2.994523 5.875195 2.438825 3.849301 15 C 3.698058 3.804313 5.594872 2.960167 5.057012 16 C 1.734571 4.218181 7.165830 2.938788 4.277689 17 C 1.718400 6.332676 9.531518 4.986636 5.953021 18 C 2.540040 6.338272 8.789435 4.083478 5.354641 19 C 8.187423 11.551722 12.267247 7.977120 9.148202 20 C 3.984817 7.620257 9.490239 4.756848 6.053647 21 C 4.699720 8.700216 10.839716 6.072721 7.037819 22 C 6.072324 9.922836 11.637571 6.957176 7.939775 23 C 6.758206 10.191167 11.223679 6.761077 7.982446 24 C 6.291535 9.292386 9.927189 5.610370 7.129806 25 C 4.977320 7.977572 8.989044 4.476604 6.116231 26 C 5.273449 2.370021 3.620748 2.360515 3.013198 27 C 6.427485 3.618478 2.346083 2.654329 3.657420 28 C 7.590223 4.070361 1.346296 4.037169 4.669075 29 C 7.835817 3.614006 2.350037 4.948327 5.139938 30 C 6.923847 2.343799 3.605855 4.797084 4.701294 31 C 5.610455 1.356971 4.059857 3.683358 3.673092 32 H 8.041747 6.912883 6.819097 4.792276 3.126626 33 H 6.810698 3.414884 5.069850 4.311421 2.133337 34 H 4.118902 4.772530 5.744844 0.977272 3.239076 35 H 2.847481 2.278111 6.220649 3.355027 4.117597 36 H 2.453667 7.245858 10.610112 6.049495 6.881248 37 H 4.423436 8.706162 11.363665 6.572619 7.288870 38 H 6.768977 10.780646 12.683163 7.976391 8.784677 39 H 7.115191 9.734758 9.769957 5.797873 7.455508 40 H 4.919220 7.365371 7.984696 3.632711 5.625197 41 H 6.569728 4.507262 2.584590 2.260935 3.778015 42 H 8.867441 4.502991 2.590841 5.991292 6.107293 43 H 7.360072 2.554599 4.506141 5.763538 5.427566 44 H 4.183779 2.295835 6.144135 3.359238 2.073809 45 H 3.537702 3.824536 6.766986 2.722170 2.044047 46 H 4.193959 4.642608 5.468635 2.622900 5.180802 47 H 3.434061 4.388377 6.569916 3.939642 5.961076 48 H 4.593118 3.472272 4.881990 3.366631 5.264982 6 7 8 9 10 6 N 0.000000 7 N 2.256410 0.000000 8 N 4.445213 6.432082 0.000000 9 N 9.148842 11.236368 7.628256 0.000000 10 C 1.317531 1.358385 5.738404 9.920182 0.000000 11 C 2.200628 1.319480 5.665560 11.311469 2.087744 12 C 2.439784 3.603101 3.364895 10.017795 3.477169 13 C 3.301489 4.419015 2.967271 10.000151 4.297018 14 C 4.615387 5.900649 2.476436 10.045408 5.733863 15 C 5.743472 6.938232 3.180416 10.374497 6.788594 16 C 4.729036 6.442240 1.300671 8.885603 5.998734 17 C 6.067629 8.067343 2.302819 7.749398 7.379789 18 C 5.263240 7.381761 1.381658 6.857081 6.566323 19 C 8.224385 10.369693 6.488155 1.157403 9.081055 20 C 5.636783 7.870437 2.467404 5.383587 6.857834 21 C 6.539810 8.784864 3.729521 4.825819 7.715463 22 C 7.254083 9.499110 4.874446 3.505085 8.322017 23 C 7.173721 9.383638 5.086552 2.591376 8.150623 24 C 6.358318 8.530782 4.254292 3.505683 7.339526 25 C 5.537451 7.735523 2.876151 4.827066 6.652292 26 C 4.023726 4.375846 4.426886 11.337675 4.658542 27 C 4.396374 4.489919 5.188366 11.515006 4.784268 28 C 5.477220 5.063166 6.534308 12.830340 5.628322 29 C 6.167255 5.514683 7.205114 13.913660 6.298411 30 C 5.908409 5.418220 6.682065 13.776946 6.203145 31 C 4.903801 4.866749 5.356670 12.553665 5.430925 32 H 2.098289 2.150997 6.360690 9.623779 1.081058 33 H 3.229546 2.145926 6.159668 12.257386 3.146792 34 H 3.249665 5.038239 1.920244 8.151244 4.392095 35 H 5.092245 6.132092 3.316676 10.937037 6.148063 36 H 6.942367 8.961805 3.345265 7.701408 8.238987 37 H 6.910013 9.105547 4.065447 5.629611 8.108797 38 H 8.081381 10.304565 5.830601 3.487227 9.116370 39 H 6.614348 8.678063 4.894464 3.488362 7.476695 40 H 5.132481 7.228372 2.532352 5.640051 6.226141 41 H 4.191779 4.563194 4.939699 10.716769 4.593267 42 H 7.112661 6.238648 8.277736 14.915922 7.121476 43 H 6.701823 6.083600 7.437845 14.683572 6.968281 44 H 3.265928 3.955428 4.074146 10.945063 4.121099 45 H 2.526903 4.182671 2.756428 9.189608 3.751018 46 H 5.641145 6.969038 3.005317 9.656904 6.671498 47 H 6.641737 7.926080 3.474152 10.553812 7.748176 48 H 6.090670 6.952418 4.186945 11.338569 6.994919 11 12 13 14 15 11 C 0.000000 12 C 2.526200 0.000000 13 C 3.390790 1.551731 0.000000 14 C 4.799161 2.544517 1.563240 0.000000 15 C 5.897688 3.918874 2.562534 1.535149 0.000000 16 C 5.462536 2.976842 2.526389 1.506934 2.481700 17 C 7.238887 4.808986 4.825209 3.916784 4.665164 18 C 6.686113 4.391032 4.275037 3.672851 4.350924 19 C 10.358035 8.948045 8.922604 8.919768 9.277650 20 C 7.391326 5.362370 5.284988 4.937160 5.489228 21 C 8.367809 6.395313 6.521876 6.142940 6.775286 22 C 9.240248 7.469313 7.586068 7.340166 7.892775 23 C 9.241902 7.658313 7.620309 7.538602 7.942654 24 C 8.367582 6.822230 6.596529 6.599938 6.885805 25 C 7.399945 5.631258 5.345432 5.240355 5.574967 26 C 3.313139 2.515625 1.525461 2.537331 2.998008 27 C 3.738399 3.583930 2.536337 3.621009 3.662602 28 C 4.396172 4.719055 3.806056 4.763658 4.651911 29 C 4.696495 5.076550 4.348385 5.118548 5.091922 30 C 4.359628 4.386321 3.844263 4.417127 4.634335 31 C 3.669515 3.103829 2.557293 3.122722 3.615042 32 H 3.131448 4.463965 5.222068 6.637828 7.638929 33 H 1.080372 2.860706 3.597652 4.875057 5.922316 34 H 4.401001 2.663940 1.930547 2.481974 3.077064 35 H 4.910417 2.738316 2.163852 1.091720 2.153310 36 H 8.161756 5.770079 5.884725 4.952575 5.661721 37 H 8.608084 6.547222 6.810361 6.305206 7.047642 38 H 10.071910 8.327122 8.544996 8.268984 8.869917 39 H 8.617807 7.278978 6.938621 7.076342 7.228805 40 H 6.860082 5.150482 4.634473 4.619317 4.804364 41 H 4.033879 3.830396 2.733372 3.865051 3.816471 42 H 5.526548 6.123501 5.431195 6.168432 6.054748 43 H 5.000371 5.062678 4.689756 5.088702 5.345148 44 H 2.720613 1.089658 2.184952 2.813399 4.225421 45 H 3.297723 1.089278 2.176725 2.737628 4.183328 46 H 6.079305 4.222611 2.784042 2.169345 1.091276 47 H 6.848230 4.710835 3.511992 2.171227 1.091847 48 H 5.883948 4.244506 2.834267 2.176322 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431495 0.000000 18 C 2.228454 1.363598 0.000000 19 C 7.737627 6.605447 5.699683 0.000000 20 C 3.598334 2.533142 1.473573 4.226184 0.000000 21 C 4.717565 3.027186 2.500945 3.716515 1.399109 22 C 5.973062 4.402238 3.771743 2.451986 2.418992 23 C 6.320161 5.196333 4.265717 1.433973 2.792211 24 C 5.542422 4.933563 3.763192 2.452132 2.418941 25 C 4.161052 3.753844 2.487146 3.717386 1.398327 26 C 3.869682 6.254397 5.761950 10.288681 6.767473 27 C 4.877287 7.243248 6.561766 10.530587 7.377937 28 C 6.126847 8.530630 7.910442 11.866215 8.755259 29 C 6.576007 8.989295 8.553967 12.910293 9.549326 30 C 5.870153 8.219028 7.962938 12.723095 9.093195 31 C 4.531453 6.861566 6.611927 11.479477 7.764659 32 H 6.784982 7.983050 7.081377 8.878921 7.162290 33 H 5.739945 7.647388 7.230464 11.273827 8.085338 34 H 2.440783 4.190102 3.175550 7.094833 3.780971 35 H 2.120348 4.267112 4.332011 9.798028 5.703172 36 H 3.489501 1.079292 2.205132 6.597021 2.932750 37 H 4.820190 2.742117 2.723894 4.581627 2.158292 38 H 6.858803 5.066218 4.644164 2.672932 3.401457 39 H 6.184521 5.870619 4.631900 2.673269 3.401497 40 H 3.784558 4.022055 2.686803 4.590180 2.148057 41 H 4.899714 7.145532 6.290585 9.775259 6.920410 42 H 7.639174 10.054578 9.629499 13.928247 10.619124 43 H 6.510941 8.775375 8.659555 13.611678 9.864778 44 H 3.387828 5.160731 5.010676 9.859302 6.123248 45 H 2.569396 3.955741 3.547158 8.106339 4.479350 46 H 2.769355 4.791627 4.198129 8.597008 5.101990 47 H 2.685204 4.465009 4.392173 9.447598 5.587983 48 H 3.436939 5.698878 5.407155 10.257486 6.537164 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405698 1.398244 0.000000 24 C 2.784290 2.421956 1.397426 0.000000 25 C 2.410203 2.784519 2.405879 1.384473 0.000000 26 C 8.031792 9.070861 9.026055 7.925604 6.718940 27 C 8.702322 9.609300 9.366196 8.152313 7.069952 28 C 10.082434 10.990717 10.725105 9.490261 8.430953 29 C 10.839016 11.846258 11.706884 10.527412 9.387568 30 C 10.316563 11.422717 11.445391 10.360853 9.133326 31 C 8.963044 10.091976 10.174131 9.140851 7.882684 32 H 7.929794 8.368349 8.092100 7.334843 6.839144 33 H 9.087888 10.045999 10.106712 9.216613 8.168183 34 H 5.105183 5.995903 5.839539 4.727209 3.539599 35 H 6.797061 8.065486 8.393910 7.543110 6.170897 36 H 2.929308 4.246339 5.260295 5.271183 4.275123 37 H 1.083875 2.131783 3.383459 3.867959 3.396976 38 H 2.144877 1.083638 2.155118 3.403501 3.868133 39 H 3.868047 3.403654 2.154312 1.083764 2.145896 40 H 3.390842 3.867322 3.388204 2.140604 1.082824 41 H 8.263704 9.056432 8.681721 7.414942 6.433482 42 H 11.915733 12.912232 12.744470 11.544565 10.426175 43 H 11.040850 12.199086 12.305329 11.267458 10.007438 44 H 7.076896 8.229199 8.540407 7.772620 6.544117 45 H 5.409782 6.503139 6.798376 6.086943 4.905578 46 H 6.455201 7.444819 7.324990 6.171829 4.940200 47 H 6.782612 7.941384 8.096936 7.135169 5.821146 48 H 7.837276 8.942289 8.944696 7.837677 6.554568 26 27 28 29 30 26 C 0.000000 27 C 1.392549 0.000000 28 C 2.402427 1.383639 0.000000 29 C 2.823004 2.427159 1.382912 0.000000 30 C 2.441785 2.784342 2.377411 1.389073 0.000000 31 C 1.392725 2.374711 2.713594 2.389438 1.382162 32 H 5.627142 5.614524 6.431834 7.191839 7.202655 33 H 3.164924 3.687340 4.092048 4.082197 3.606082 34 H 3.200395 3.617213 4.999561 5.880496 5.636089 35 H 2.762622 4.037319 4.989093 5.046189 4.094195 36 H 7.308925 8.318893 9.601049 10.029696 9.215600 37 H 8.331318 9.142334 10.508217 11.150877 10.504262 38 H 10.046070 10.630255 12.013423 12.838934 12.368912 39 H 8.149716 8.192485 9.477896 10.607612 10.582425 40 H 5.905505 6.139892 7.478817 8.485103 8.323289 41 H 2.145750 1.081268 2.143876 3.400160 3.865482 42 H 3.905858 3.401527 2.144055 1.083110 2.163091 43 H 3.407288 3.867056 3.375454 2.163431 1.083321 44 H 2.739810 3.987800 4.920158 4.975267 4.040036 45 H 3.460996 4.488579 5.708059 6.129153 5.423385 46 H 3.319685 3.649064 4.727910 5.433698 5.217557 47 H 4.007873 4.724216 5.633871 5.957117 5.405182 48 H 2.671920 3.194620 3.927326 4.236614 3.850539 31 32 33 34 35 31 C 0.000000 32 H 6.467903 0.000000 33 H 3.109143 4.161381 0.000000 34 H 4.434587 5.022713 4.980128 0.000000 35 H 2.827899 7.126777 4.780867 3.483961 0.000000 36 H 7.860806 8.793726 8.574592 5.230736 5.211471 37 H 9.128830 8.390451 9.261211 5.632821 6.806411 38 H 11.022748 9.120650 10.880443 7.018031 8.931577 39 H 9.438227 7.381980 9.493364 5.013347 8.081914 40 H 7.131219 6.479280 7.590709 2.757571 5.632998 41 H 3.363411 5.280043 4.250169 3.182590 4.521183 42 H 3.383810 7.970359 4.846560 6.933267 6.052378 43 H 2.132497 7.988497 4.103867 6.554106 4.562725 44 H 2.799939 5.158737 2.678520 3.644759 2.561772 45 H 4.098894 4.602004 3.784293 2.559333 3.028718 46 H 4.242363 7.414690 6.258382 2.653762 3.060112 47 H 4.428940 8.595887 6.840372 3.882060 2.514167 48 H 3.069629 7.888143 5.750101 3.754711 2.473927 36 37 38 39 40 36 H 0.000000 37 H 2.317198 0.000000 38 H 4.708699 2.456021 0.000000 39 H 6.282571 4.951688 4.298161 0.000000 40 H 4.744207 4.292265 4.950946 2.470259 0.000000 41 H 8.221477 8.814994 10.099747 7.352497 5.457487 42 H 11.090980 12.233140 13.910096 11.583756 9.503447 43 H 9.723081 11.144735 13.113412 11.541857 9.239766 44 H 6.056338 7.087176 9.032909 8.287664 6.108630 45 H 4.864157 5.512622 7.318817 6.657043 4.599635 46 H 5.799224 6.885504 8.468853 6.398983 4.061257 47 H 5.352037 6.963231 8.869616 7.554699 5.163673 48 H 6.692086 8.110885 9.929566 8.105244 5.719461 41 42 43 44 45 41 H 0.000000 42 H 4.282622 0.000000 43 H 4.948303 2.524232 0.000000 44 H 4.478544 5.974364 4.513767 0.000000 45 H 4.571409 7.186914 6.069428 1.770139 0.000000 46 H 3.490759 6.387436 6.050960 4.763486 4.411420 47 H 4.893422 6.870250 5.983438 4.909522 4.829006 48 H 3.557726 5.131703 4.545193 4.418053 4.744879 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772473 1.768152 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299164 0.0724513 0.0654889 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514497796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000089 -0.000075 0.000082 Rot= 1.000000 0.000002 -0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2433 611. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817517 A.U. after 6 cycles NFock= 6 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 -0.000004193 0.000002226 0.000002243 2 9 0.000003430 -0.000002026 0.000002264 3 9 0.000003421 -0.000000576 -0.000003477 4 8 0.000003506 -0.000009236 0.000006523 5 7 -0.000000627 0.000004840 -0.000003016 6 7 0.000004580 -0.000003666 0.000008204 7 7 0.000000487 0.000001909 -0.000000221 8 7 -0.000007832 0.000008115 -0.000006716 9 7 -0.000005385 0.000001491 -0.000007121 10 6 -0.000006203 -0.000004367 -0.000006547 11 6 -0.000001723 -0.000004877 0.000004700 12 6 0.000003786 -0.000008488 -0.000001393 13 6 -0.000004924 0.000007287 -0.000003266 14 6 0.000006779 0.000005956 0.000002870 15 6 -0.000004687 0.000002262 0.000001527 16 6 0.000011693 -0.000010896 0.000004048 17 6 -0.000002364 0.000001213 -0.000002498 18 6 0.000001784 -0.000002010 0.000002722 19 6 0.000005825 -0.000007058 0.000007868 20 6 0.000000210 0.000000104 -0.000001955 21 6 0.000000958 -0.000002520 -0.000001152 22 6 -0.000001601 0.000000552 -0.000005022 23 6 -0.000000695 -0.000000322 -0.000002102 24 6 -0.000005485 0.000001602 -0.000002300 25 6 0.000001949 -0.000001060 0.000000639 26 6 -0.000001999 0.000004767 0.000000333 27 6 0.000006085 -0.000002348 -0.000002733 28 6 -0.000009551 0.000002247 0.000007316 29 6 0.000003732 0.000001932 -0.000004899 30 6 0.000002776 -0.000000567 0.000000986 31 6 -0.000001930 0.000004633 0.000002575 32 1 0.000000752 -0.000000412 -0.000000237 33 1 0.000001692 0.000001916 -0.000001193 34 1 0.000005177 -0.000002805 0.000003000 35 1 -0.000002984 0.000005484 -0.000000141 36 1 -0.000000175 0.000000559 0.000000366 37 1 -0.000000485 -0.000000520 0.000001596 38 1 -0.000000508 -0.000001226 0.000000786 39 1 0.000000530 -0.000001860 -0.000001489 40 1 0.000000679 -0.000000907 -0.000000975 41 1 -0.000002130 0.000002260 -0.000001534 42 1 -0.000000925 0.000000893 0.000001465 43 1 -0.000001057 0.000001588 0.000000979 44 1 -0.000000285 0.000002414 -0.000003867 45 1 -0.000001234 0.000001112 0.000002311 46 1 -0.000000079 0.000001110 0.000000026 47 1 -0.000000575 0.000000031 -0.000000104 48 1 -0.000000193 -0.000000758 -0.000001388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011693 RMS 0.000003776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015811 RMS 0.000002777 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= -1.41D-08 DEPred=-1.79D-08 R= 7.90D-01 Trust test= 7.90D-01 RLast= 1.55D-03 DXMaxT set to 1.01D-01 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00226 0.00301 0.00351 0.00686 0.00840 Eigenvalues --- 0.00967 0.01112 0.01260 0.01538 0.01639 Eigenvalues --- 0.01811 0.01885 0.02045 0.02117 0.02125 Eigenvalues --- 0.02175 0.02183 0.02212 0.02213 0.02220 Eigenvalues --- 0.02230 0.02238 0.02243 0.02250 0.02263 Eigenvalues --- 0.02264 0.02276 0.02293 0.02300 0.02310 Eigenvalues --- 0.02394 0.02478 0.02531 0.02587 0.03143 Eigenvalues --- 0.04339 0.04614 0.04744 0.05117 0.05389 Eigenvalues --- 0.05546 0.05612 0.05955 0.06526 0.06711 Eigenvalues --- 0.06990 0.08256 0.08563 0.09574 0.12698 Eigenvalues --- 0.15649 0.15770 0.15987 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16004 Eigenvalues --- 0.16012 0.16034 0.16216 0.16856 0.17363 Eigenvalues --- 0.18597 0.19402 0.20538 0.21976 0.22075 Eigenvalues --- 0.22278 0.22958 0.23247 0.23416 0.23666 Eigenvalues --- 0.23881 0.24364 0.24763 0.24926 0.24974 Eigenvalues --- 0.25013 0.25094 0.25247 0.25761 0.25917 Eigenvalues --- 0.27357 0.28718 0.29677 0.29873 0.30171 Eigenvalues --- 0.31068 0.32712 0.33594 0.34568 0.34694 Eigenvalues --- 0.34707 0.34756 0.34961 0.35094 0.35441 Eigenvalues --- 0.35495 0.35533 0.35573 0.35599 0.35632 Eigenvalues --- 0.35671 0.35911 0.35925 0.36109 0.36338 Eigenvalues --- 0.38425 0.40096 0.40406 0.42195 0.42791 Eigenvalues --- 0.43274 0.43616 0.46017 0.46077 0.46927 Eigenvalues --- 0.47023 0.47133 0.47199 0.47346 0.47776 Eigenvalues --- 0.48225 0.48570 0.49688 0.51023 0.52441 Eigenvalues --- 0.52631 0.53314 0.54029 0.55936 0.60285 Eigenvalues --- 0.65349 0.65633 1.30143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.84282717D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.96958 0.24594 -0.15801 -0.07481 0.00957 RFO-DIIS coefs: 0.00773 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019950 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 0.00000 0.00001 0.00001 0.00001 3.27788 R2 3.24731 -0.00000 0.00000 -0.00001 -0.00001 3.24730 R3 2.56430 -0.00000 -0.00000 -0.00001 -0.00001 2.56430 R4 2.54413 0.00001 -0.00000 0.00001 0.00001 2.54414 R5 2.65921 0.00002 -0.00000 0.00003 0.00002 2.65923 R6 1.84678 0.00000 -0.00000 0.00001 0.00000 1.84678 R7 2.55583 0.00000 0.00000 0.00001 0.00001 2.55584 R8 2.53901 -0.00000 -0.00000 -0.00001 -0.00001 2.53900 R9 2.73851 -0.00001 -0.00000 -0.00000 -0.00000 2.73851 R10 2.48977 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56698 -0.00000 0.00000 -0.00000 0.00000 2.56698 R12 2.49346 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45791 -0.00001 0.00000 -0.00002 -0.00002 2.45789 R14 2.61096 -0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 -0.00001 0.00000 -0.00001 -0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93235 -0.00001 -0.00000 -0.00002 -0.00002 2.93232 R19 2.05916 0.00000 0.00000 0.00001 0.00001 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95410 -0.00001 0.00001 -0.00001 -0.00001 2.95409 R22 2.88270 0.00000 -0.00002 0.00001 -0.00001 2.88270 R23 2.90101 0.00000 -0.00001 -0.00000 -0.00001 2.90100 R24 2.84769 -0.00000 -0.00000 -0.00000 -0.00000 2.84769 R25 2.06305 0.00001 0.00000 0.00001 0.00001 2.06306 R26 2.06221 0.00000 -0.00000 0.00000 -0.00000 2.06221 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06330 R28 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78465 -0.00000 0.00000 -0.00001 -0.00001 2.78464 R32 2.70982 0.00000 0.00000 0.00001 0.00001 2.70983 R33 2.64393 -0.00000 -0.00000 -0.00000 -0.00001 2.64393 R34 2.64245 0.00000 -0.00001 0.00000 -0.00000 2.64245 R35 2.61456 -0.00000 0.00001 -0.00001 -0.00000 2.61456 R36 2.04823 0.00000 -0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 -0.00001 0.00000 -0.00001 2.64229 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 -0.00000 0.00000 -0.00000 2.64075 R40 2.61628 -0.00000 0.00001 -0.00001 -0.00000 2.61627 R41 2.04802 0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00001 0.00001 2.63154 R44 2.63187 -0.00000 -0.00001 0.00000 -0.00000 2.63186 R45 2.61470 -0.00000 -0.00000 -0.00000 -0.00001 2.61469 R46 2.04330 -0.00000 0.00000 -0.00001 -0.00001 2.04330 R47 2.61333 -0.00000 0.00000 -0.00000 0.00000 2.61333 R48 2.62497 0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 -0.00000 -0.00000 -0.00000 1.56249 A2 1.86279 0.00001 0.00001 0.00002 0.00003 1.86283 A3 1.90972 0.00000 -0.00000 0.00001 0.00001 1.90973 A4 2.11314 0.00000 -0.00001 0.00001 0.00000 2.11314 A5 2.26001 -0.00001 0.00001 -0.00002 -0.00001 2.26000 A6 1.79153 -0.00001 0.00001 -0.00002 -0.00002 1.79151 A7 1.78798 -0.00000 0.00000 -0.00001 -0.00001 1.78797 A8 1.96044 0.00000 0.00001 -0.00000 0.00000 1.96044 A9 2.00638 0.00001 -0.00001 0.00002 0.00002 2.00639 A10 2.12462 -0.00000 0.00001 -0.00001 -0.00000 2.12462 A11 2.15216 -0.00000 -0.00000 -0.00002 -0.00002 2.15214 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14575 0.00000 -0.00001 0.00002 0.00001 2.14575 A14 2.20823 -0.00000 0.00001 -0.00002 -0.00001 2.20822 A15 1.96767 -0.00000 0.00000 0.00001 0.00001 1.96768 A16 1.89741 -0.00000 -0.00001 -0.00002 -0.00004 1.89738 A17 1.85709 0.00000 -0.00000 0.00002 0.00002 1.85710 A18 1.92685 -0.00000 -0.00001 -0.00002 -0.00003 1.92682 A19 1.91594 0.00000 0.00002 0.00001 0.00003 1.91597 A20 1.89647 0.00000 0.00000 0.00001 0.00001 1.89648 A21 1.91520 0.00000 0.00001 0.00001 0.00003 1.91523 A22 1.92451 -0.00000 0.00000 -0.00000 0.00000 1.92451 A23 1.86984 0.00000 -0.00001 0.00003 0.00002 1.86986 A24 1.91191 -0.00000 0.00000 -0.00003 -0.00003 1.91188 A25 1.91409 -0.00000 -0.00001 -0.00001 -0.00002 1.91406 A26 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A27 1.94764 0.00000 0.00000 0.00000 0.00001 1.94764 A28 1.93269 0.00000 -0.00000 0.00001 0.00001 1.93270 A29 1.88247 -0.00000 -0.00001 0.00000 -0.00000 1.88247 A30 1.90813 -0.00000 0.00001 -0.00002 -0.00000 1.90812 A31 1.90144 0.00000 -0.00000 0.00000 -0.00000 1.90144 A32 1.89021 0.00000 -0.00001 0.00000 -0.00000 1.89020 A33 1.92385 -0.00000 0.00001 -0.00002 -0.00000 1.92385 A34 1.92586 0.00000 -0.00000 0.00001 0.00000 1.92586 A35 1.93356 0.00000 -0.00001 0.00002 0.00001 1.93357 A36 1.89595 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Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001319 0.000006 NO RMS Displacement 0.000199 0.000004 NO Predicted change in Energy=-5.363195D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977960 7.926664 6.673663 2 9 0 -1.989537 10.819043 2.821613 3 9 0 2.367651 9.376442 -0.054827 4 8 0 1.084497 8.418607 4.469885 5 7 0 1.125724 11.197470 5.089366 6 7 0 2.142745 10.918608 5.936206 7 7 0 2.702448 12.622608 4.567060 8 7 0 -0.492312 7.381451 6.489926 9 7 0 3.769258 4.254509 11.990048 10 6 0 3.060045 11.796455 5.584315 11 6 0 1.480623 12.212677 4.284002 12 6 0 -0.101991 10.428010 5.115819 13 6 0 -0.055134 9.191408 4.179629 14 6 0 -1.351146 8.339140 4.373801 15 6 0 -1.368667 7.117766 3.443958 16 6 0 -1.478293 7.879544 5.803293 17 6 0 -2.193755 7.228931 8.034207 18 6 0 -0.874476 7.012835 7.765486 19 6 0 2.985388 4.722384 11.278559 20 6 0 0.121062 6.429880 8.682259 21 6 0 -0.114261 6.371722 10.060207 22 6 0 0.818408 5.810350 10.914162 23 6 0 2.013902 5.301796 10.397203 24 6 0 2.264264 5.361531 9.023687 25 6 0 1.322347 5.922080 8.177911 26 6 0 0.069718 9.649418 2.729919 27 6 0 1.178935 9.295112 1.966174 28 6 0 1.283365 9.734558 0.658340 29 6 0 0.320479 10.524943 0.057849 30 6 0 -0.791371 10.885653 0.808314 31 6 0 -0.893117 10.445684 2.114627 32 1 0 4.018384 11.847878 6.081936 33 1 0 0.825964 12.617766 3.526024 34 1 0 0.912947 7.973702 5.322934 35 1 0 -2.207731 8.974515 4.140515 36 1 0 -2.743985 7.003262 8.934869 37 1 0 -1.027205 6.782789 10.475350 38 1 0 0.629211 5.771368 11.980445 39 1 0 3.191406 4.967073 8.624494 40 1 0 1.510979 5.963058 7.112431 41 1 0 1.954023 8.677770 2.398912 42 1 0 0.440835 10.847486 -0.969090 43 1 0 -1.579903 11.502527 0.394465 44 1 0 -0.929868 11.081130 4.841197 45 1 0 -0.240283 10.104744 6.146792 46 1 0 -0.486475 6.499149 3.616961 47 1 0 -2.259592 6.513822 3.627367 48 1 0 -1.376906 7.427689 2.397700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917430 0.000000 3 F 8.714929 5.416649 0.000000 4 O 4.647817 4.234215 4.799682 0.000000 5 N 5.481641 3.871790 5.596539 2.847374 0.000000 6 N 5.976385 5.175553 6.190423 3.085448 1.352492 7 N 7.665292 5.321105 5.657873 4.505645 2.188580 8 N 2.551365 5.245497 7.415738 2.764523 4.375112 9 N 9.342035 12.661636 13.163499 9.005582 10.139645 10 C 7.253927 5.838333 6.175419 4.068735 2.084552 11 C 6.630184 4.015322 5.258943 3.819219 1.343581 12 C 4.117621 2.996517 5.825848 2.421298 1.449155 13 C 4.045082 2.869724 4.882084 1.407206 2.499266 14 C 2.847109 2.994453 5.875218 2.438832 3.849281 15 C 3.697991 3.804240 5.594925 2.960190 5.057009 16 C 1.734579 4.218108 7.165861 2.938785 4.277760 17 C 1.718397 6.332594 9.531564 4.986648 5.953178 18 C 2.540040 6.338174 8.789501 4.083474 5.354773 19 C 8.187429 11.551583 12.267335 7.977061 9.148290 20 C 3.984815 7.620141 9.490314 4.756820 6.053771 21 C 4.699712 8.700147 10.839840 6.072764 7.038087 22 C 6.072317 9.922747 11.637693 6.957192 7.940010 23 C 6.758207 10.191030 11.223761 6.761021 7.982541 24 C 6.291537 9.292200 9.927216 5.610230 7.129751 25 C 4.977324 7.977390 8.989063 4.476458 6.116168 26 C 5.273456 2.370012 3.620749 2.360541 3.013072 27 C 6.427510 3.618474 2.346083 2.654383 3.657339 28 C 7.590223 4.070350 1.346302 4.037221 4.668936 29 C 7.835799 3.614009 2.350034 4.948376 5.139735 30 C 6.923807 2.343802 3.605850 4.797113 4.701052 31 C 5.610422 1.356968 4.059855 3.683373 3.672870 32 H 8.042070 6.912548 6.818561 4.792317 3.126613 33 H 6.810573 3.414475 5.070057 4.311688 2.133339 34 H 4.118961 4.772523 5.744924 0.977273 3.239215 35 H 2.847469 2.278024 6.220656 3.355038 4.117495 36 H 2.453665 7.245777 10.610158 6.049509 6.881419 37 H 4.423429 8.706154 11.363834 6.572732 7.289261 38 H 6.768967 10.780587 12.683316 7.976445 8.784991 39 H 7.115195 9.734534 9.769940 5.797666 7.455335 40 H 4.919231 7.365141 7.984652 3.632445 5.624969 41 H 6.569788 4.507260 2.584582 2.261011 3.778031 42 H 8.867414 4.502993 2.590843 5.991343 6.107082 43 H 7.360005 2.554603 4.506139 5.763561 5.427299 44 H 4.183691 2.295715 6.144156 3.359252 2.073784 45 H 3.537866 3.824517 6.766965 2.722153 2.044058 46 H 4.193892 4.642549 5.468718 2.622928 5.180868 47 H 3.433962 4.388290 6.569971 3.939667 5.961071 48 H 4.593061 3.472219 4.882032 3.366656 5.264929 6 7 8 9 10 6 N 0.000000 7 N 2.256423 0.000000 8 N 4.445402 6.432233 0.000000 9 N 9.149031 11.236722 7.628243 0.000000 10 C 1.317529 1.358386 5.738608 9.920551 0.000000 11 C 2.200635 1.319478 5.665625 11.311650 2.087733 12 C 2.439786 3.603092 3.364824 10.017670 3.477154 13 C 3.301432 4.418993 2.967244 10.000080 4.296947 14 C 4.615413 5.900599 2.476439 10.045395 5.733845 15 C 5.743493 6.938200 3.180480 10.374593 6.788575 16 C 4.729216 6.442323 1.300661 8.885584 5.998888 17 C 6.067994 8.067569 2.302819 7.749412 7.380153 18 C 5.263549 7.381996 1.381659 6.857081 6.566657 19 C 8.224596 10.370044 6.488146 1.157400 9.081435 20 C 5.637081 7.870724 2.467395 5.383591 6.858207 21 C 6.540308 8.785333 3.729528 4.825826 7.716058 22 C 7.254531 9.499588 4.874445 3.505094 8.322599 23 C 7.173957 9.383973 5.086539 2.591378 8.151005 24 C 6.358334 8.530930 4.254261 3.505681 7.339672 25 C 5.537471 7.735632 2.876116 4.827065 6.652414 26 C 4.023500 4.375638 4.426873 11.337620 4.658261 27 C 4.396114 4.489758 5.188400 11.515012 4.783956 28 C 5.476895 5.062877 6.534336 12.830363 5.627899 29 C 6.166903 5.514250 7.205122 13.913655 6.297919 30 C 5.908079 5.417744 6.682034 13.776886 6.202673 31 C 4.903527 4.866366 5.356623 12.553579 5.430544 32 H 2.098286 2.150987 6.360959 9.624297 1.081057 33 H 3.229556 2.145921 6.159672 12.257519 3.146782 34 H 3.249766 5.038451 1.920256 8.151155 4.392242 35 H 5.092214 6.131915 3.316662 10.937002 6.147956 36 H 6.942769 8.962056 3.345266 7.701434 8.239398 37 H 6.910673 9.106134 4.065478 5.629615 8.109542 38 H 8.081935 10.305148 5.830606 3.487241 9.117077 39 H 6.614178 8.678080 4.894423 3.488354 7.476657 40 H 5.132261 7.228286 2.532296 5.640046 6.226015 41 H 4.191589 4.563196 4.939777 10.716819 4.593068 42 H 7.112289 6.238181 8.277746 14.915931 7.120949 43 H 6.701489 6.083064 7.437793 14.683488 6.967787 44 H 3.265946 3.955379 4.073989 10.944890 4.121082 45 H 2.526963 4.182685 2.756371 9.189413 3.751057 46 H 5.641216 6.969123 3.005399 9.657032 6.671562 47 H 6.641795 7.926041 3.474235 10.553955 7.748187 48 H 6.090606 6.952298 4.186999 11.338660 6.994796 11 12 13 14 15 11 C 0.000000 12 C 2.526187 0.000000 13 C 3.390798 1.551718 0.000000 14 C 4.799090 2.544476 1.563237 0.000000 15 C 5.897647 3.918839 2.562532 1.535144 0.000000 16 C 5.462551 2.976828 2.526391 1.506932 2.481690 17 C 7.238978 4.809009 4.825224 3.916776 4.665139 18 C 6.686223 4.391001 4.275029 3.672850 4.350958 19 C 10.358215 8.947929 8.922542 8.919761 9.277749 20 C 7.391468 5.362302 5.284956 4.937153 5.489287 21 C 8.368091 6.395357 6.521911 6.142950 6.775313 22 C 9.240527 7.469318 7.586077 7.340169 7.892819 23 C 9.242071 7.658204 7.620250 7.538592 7.942741 24 C 8.367610 6.822009 6.596398 6.599908 6.885922 25 C 7.399945 5.631035 5.345299 5.240324 5.575081 26 C 3.313023 2.515592 1.525457 2.537327 2.998010 27 C 3.738385 3.583921 2.536349 3.621030 3.662644 28 C 4.396068 4.719026 3.806057 4.763664 4.651940 29 C 4.696248 5.076508 4.348387 5.118545 5.091935 30 C 4.359284 4.386260 3.844252 4.417100 4.634313 31 C 3.669209 3.103763 2.557275 3.122689 3.615011 32 H 3.131433 4.463955 5.221988 6.637832 7.638927 33 H 1.080374 2.860696 3.597703 4.874954 5.922258 34 H 4.401198 2.663949 1.930579 2.482038 3.077164 35 H 4.910217 2.738249 2.163849 1.091724 2.153308 36 H 8.161855 5.770111 5.884744 4.952567 5.661689 37 H 8.608465 6.547383 6.810468 6.305242 7.047644 38 H 10.072268 8.327188 8.545041 8.268996 8.869944 39 H 8.617739 7.278674 6.938433 7.076299 7.228949 40 H 6.859931 5.150138 4.634251 4.619265 4.804519 41 H 4.034010 3.830420 2.733403 3.865100 3.816543 42 H 5.526290 6.123457 5.431196 6.168425 6.054758 43 H 4.999963 5.062607 4.689739 5.088660 5.345105 44 H 2.720539 1.089663 2.184921 2.813263 4.225290 45 H 3.297709 1.089280 2.176739 2.737676 4.183371 46 H 6.079377 4.222600 2.784046 2.169339 1.091275 47 H 6.848162 4.710796 3.511993 2.171226 1.091849 48 H 5.883853 4.244468 2.834265 2.176323 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431493 0.000000 18 C 2.228448 1.363600 0.000000 19 C 7.737612 6.605461 5.699685 0.000000 20 C 3.598319 2.533146 1.473569 4.226190 0.000000 21 C 4.717565 3.027173 2.500939 3.716520 1.399106 22 C 5.973055 4.402231 3.771736 2.451990 2.418988 23 C 6.320143 5.196342 4.265714 1.433978 2.792212 24 C 5.542388 4.933578 3.763186 2.452137 2.418938 25 C 4.161016 3.753862 2.487142 3.717391 1.398325 26 C 3.869680 6.254402 5.761945 10.288637 6.767452 27 C 4.877313 7.243285 6.561807 10.530605 7.377971 28 C 6.126857 8.530648 7.910473 11.866248 8.755291 29 C 6.576005 8.989291 8.553975 12.910297 9.549332 30 C 5.870125 8.218992 7.962905 12.723043 9.093154 31 C 4.531420 6.861530 6.611884 11.479400 7.764601 32 H 6.785188 7.983527 7.081812 8.879450 7.162786 33 H 5.739887 7.647350 7.230476 11.273951 8.085393 34 H 2.440828 4.190141 3.175564 7.094756 3.780943 35 H 2.120347 4.267095 4.331994 9.797999 5.703146 36 H 3.489501 1.079292 2.205133 6.597045 2.932758 37 H 4.820215 2.742091 2.723897 4.581628 2.158295 38 H 6.858803 5.066203 4.644157 2.672935 3.401453 39 H 6.184477 5.870639 4.631894 2.673271 3.401494 40 H 3.784508 4.022084 2.686803 4.590183 2.148058 41 H 4.899773 7.145611 6.290671 9.775323 6.920492 42 H 7.639169 10.054569 9.629507 13.928264 10.619135 43 H 6.510895 8.775311 8.659498 13.611603 9.864712 44 H 3.387706 5.160636 5.010545 9.859134 6.123099 45 H 2.569470 3.955842 3.547150 8.106157 4.479262 46 H 2.769340 4.791603 4.198176 8.597140 5.102072 47 H 2.685196 4.464970 4.392219 9.447741 5.588067 48 H 3.436934 5.698856 5.407186 10.257580 6.537217 21 22 23 24 25 21 C 0.000000 22 C 1.383564 0.000000 23 C 2.405698 1.398241 0.000000 24 C 2.784284 2.421949 1.397425 0.000000 25 C 2.410198 2.784513 2.405880 1.384471 0.000000 26 C 8.031828 9.070878 9.026013 7.925498 6.718835 27 C 8.702410 9.609373 9.366216 8.152269 7.069908 28 C 10.082516 10.990791 10.725135 9.490235 8.430923 29 C 10.839068 11.846301 11.706886 10.527363 9.387518 30 C 10.316568 11.422708 11.445340 10.360752 9.133226 31 C 8.963036 10.091951 10.174056 9.140721 7.882556 32 H 7.930553 8.369110 8.092630 7.335089 6.839358 33 H 9.088049 10.046172 10.106815 9.216614 8.168150 34 H 5.105218 5.995904 5.839468 4.727057 3.539443 35 H 6.797051 8.065467 8.393878 7.543061 6.170849 36 H 2.929279 4.246326 5.260312 5.271217 4.275160 37 H 1.083876 2.131779 3.383456 3.867954 3.396975 38 H 2.144875 1.083639 2.155115 3.403496 3.868128 39 H 3.868041 3.403648 2.154311 1.083764 2.145893 40 H 3.390839 3.867317 3.388204 2.140602 1.082825 41 H 8.263843 9.056557 8.681788 7.414940 6.433481 42 H 11.915787 12.912280 12.744482 11.544531 10.426136 43 H 11.040825 12.199049 12.305253 11.267339 10.007321 44 H 7.076850 8.229125 8.540239 7.772356 6.543847 45 H 5.409820 6.503112 6.798209 6.086653 4.905296 46 H 6.455246 7.444885 7.325109 6.171987 4.940355 47 H 6.782630 7.941433 8.097064 7.135357 5.821331 48 H 7.837305 8.942333 8.944778 7.837782 6.554667 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402422 1.383636 0.000000 29 C 2.823009 2.427165 1.382912 0.000000 30 C 2.441786 2.784343 2.377403 1.389072 0.000000 31 C 1.392723 2.374711 2.713586 2.389442 1.382164 32 H 5.626829 5.614141 6.431317 7.191264 7.202132 33 H 3.164930 3.687513 4.092153 4.082114 3.605819 34 H 3.200435 3.617280 4.999626 5.880558 5.636129 35 H 2.762616 4.037332 4.989085 5.046170 4.094153 36 H 7.308931 8.318930 9.601066 10.029689 9.215561 37 H 8.331417 9.142478 10.508348 11.150977 10.504318 38 H 10.046120 10.630362 12.013528 12.839006 12.368931 39 H 8.149559 8.192386 9.477824 10.607523 10.582286 40 H 5.905327 6.139772 7.478724 8.484998 8.323139 41 H 2.145757 1.081266 2.143869 3.400160 3.865480 42 H 3.905862 3.401533 2.144060 1.083108 2.163089 43 H 3.407287 3.867058 3.375449 2.163431 1.083322 44 H 2.739793 3.987815 4.920158 4.975252 4.039992 45 H 3.460988 4.488569 5.708034 6.129131 5.423362 46 H 3.319698 3.649123 4.727965 5.433735 5.217555 47 H 4.007875 4.724257 5.633898 5.957123 5.405149 48 H 2.671923 3.194653 3.927349 4.236627 3.850522 31 32 33 34 35 31 C 0.000000 32 H 6.467498 0.000000 33 H 3.108893 4.161366 0.000000 34 H 4.434614 5.022854 4.980340 0.000000 35 H 2.827856 7.126699 4.780605 3.484016 0.000000 36 H 7.860769 8.794269 8.574544 5.230773 5.211453 37 H 9.128881 8.391375 9.261443 5.632926 6.806426 38 H 11.022752 9.121561 10.880676 7.018065 8.931567 39 H 9.438055 7.382003 9.493304 5.013132 8.081853 40 H 7.131035 6.479205 7.590567 2.757287 5.632935 41 H 3.363413 5.279757 4.250467 3.182681 4.521221 42 H 3.383812 7.969730 4.846469 6.933331 6.052354 43 H 2.132498 7.987954 4.103488 6.554137 4.562664 44 H 2.799880 5.158734 2.678409 3.644743 2.561585 45 H 4.098876 4.602061 3.784255 2.559301 3.028765 46 H 4.242347 7.414766 6.258454 2.653871 3.060110 47 H 4.428902 8.595932 6.840253 3.882164 2.514164 48 H 3.069606 7.888018 5.750014 3.754804 2.473933 36 37 38 39 40 36 H 0.000000 37 H 2.317115 0.000000 38 H 4.708666 2.456012 0.000000 39 H 6.282616 4.951684 4.298156 0.000000 40 H 4.744262 4.292268 4.950941 2.470255 0.000000 41 H 8.221557 8.815188 10.099905 7.352433 5.457400 42 H 11.090967 12.233238 13.910172 11.583685 9.503358 43 H 9.723013 11.144758 13.113401 11.541704 9.239606 44 H 6.056252 7.087234 9.032893 8.287336 6.108265 45 H 4.864267 5.512807 7.318857 6.656663 4.599232 46 H 5.799192 6.885517 8.468901 6.399176 4.061468 47 H 5.351987 6.963189 8.869629 7.554939 5.163934 48 H 6.692057 8.110895 9.929597 8.105373 5.719590 41 42 43 44 45 41 H 0.000000 42 H 4.282621 0.000000 43 H 4.948302 2.524231 0.000000 44 H 4.478585 5.974349 4.513706 0.000000 45 H 4.571415 7.186888 6.069402 1.770152 0.000000 46 H 3.490855 6.387472 6.050939 4.763393 4.411459 47 H 4.893498 6.870252 5.983377 4.909364 4.829061 48 H 3.557780 5.131712 4.545158 4.417936 4.744916 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772470 1.768154 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299211 0.0724512 0.0654883 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4587436192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000005 -0.000055 0.000069 Rot= 1.000000 0.000002 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2788. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 84. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1283 220. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 6 cycles NFock= 6 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 -0.000003408 -0.000000735 -0.000000291 2 9 0.000000029 0.000000608 0.000000765 3 9 0.000000755 -0.000000072 -0.000001256 4 8 0.000002103 -0.000002452 -0.000000633 5 7 -0.000002334 -0.000001493 0.000000971 6 7 0.000003746 -0.000001338 -0.000000687 7 7 0.000001402 -0.000003160 0.000001208 8 7 -0.000003621 0.000002490 -0.000003570 9 7 -0.000001372 -0.000000664 -0.000002833 10 6 0.000002287 0.000002687 0.000000172 11 6 -0.000003398 -0.000001292 0.000001622 12 6 0.000002617 0.000001664 -0.000000378 13 6 -0.000003276 -0.000000821 0.000003908 14 6 0.000004122 0.000005469 0.000000456 15 6 -0.000005593 -0.000000570 -0.000000283 16 6 0.000004586 -0.000001155 0.000002956 17 6 0.000000477 0.000002642 -0.000000268 18 6 -0.000000257 -0.000002369 0.000002048 19 6 -0.000000459 -0.000003710 0.000000944 20 6 -0.000000498 0.000000300 -0.000002340 21 6 -0.000000085 -0.000002044 0.000001664 22 6 -0.000002688 0.000000537 -0.000001566 23 6 0.000001812 -0.000001555 -0.000000804 24 6 -0.000002765 0.000000180 -0.000002371 25 6 0.000002815 -0.000001315 -0.000000815 26 6 0.000001334 0.000000995 -0.000001495 27 6 0.000001421 -0.000001112 0.000000217 28 6 -0.000003193 0.000002029 0.000001409 29 6 0.000001512 0.000000623 -0.000001656 30 6 0.000000577 0.000000627 0.000002247 31 6 -0.000000114 0.000002811 -0.000001604 32 1 0.000001345 -0.000001265 0.000000436 33 1 0.000001943 0.000000951 0.000000059 34 1 -0.000000113 0.000000505 0.000000149 35 1 -0.000000502 0.000002628 0.000000787 36 1 -0.000000250 0.000000397 -0.000000060 37 1 0.000000368 -0.000000814 0.000000692 38 1 -0.000000415 -0.000001170 0.000000294 39 1 0.000000346 -0.000001659 -0.000001470 40 1 0.000000361 -0.000001431 0.000000117 41 1 -0.000001009 0.000000896 0.000000159 42 1 -0.000000159 0.000000951 0.000000900 43 1 -0.000000445 0.000001529 0.000001218 44 1 0.000000634 -0.000000129 -0.000000300 45 1 -0.000001417 -0.000000124 0.000000434 46 1 0.000000740 0.000000562 0.000000116 47 1 0.000000433 0.000000900 -0.000000379 48 1 -0.000000394 -0.000000530 -0.000000887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005593 RMS 0.000001773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004784 RMS 0.000001012 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= -5.96D-09 DEPred=-5.36D-09 R= 1.11D+00 Trust test= 1.11D+00 RLast= 7.33D-04 DXMaxT set to 1.01D-01 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00224 0.00302 0.00352 0.00536 0.00809 Eigenvalues --- 0.00965 0.01115 0.01306 0.01542 0.01642 Eigenvalues --- 0.01812 0.01883 0.02028 0.02118 0.02124 Eigenvalues --- 0.02176 0.02183 0.02212 0.02213 0.02223 Eigenvalues --- 0.02234 0.02239 0.02243 0.02250 0.02263 Eigenvalues --- 0.02274 0.02290 0.02299 0.02302 0.02317 Eigenvalues --- 0.02397 0.02490 0.02532 0.02613 0.03145 Eigenvalues --- 0.04385 0.04554 0.04960 0.05121 0.05451 Eigenvalues --- 0.05553 0.05624 0.05956 0.06574 0.06740 Eigenvalues --- 0.06949 0.08255 0.08556 0.09630 0.12774 Eigenvalues --- 0.15574 0.15887 0.15903 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16023 0.16033 0.16254 0.16949 0.17270 Eigenvalues --- 0.18730 0.19295 0.20820 0.21870 0.22037 Eigenvalues --- 0.22286 0.22977 0.23233 0.23302 0.23665 Eigenvalues --- 0.24061 0.24233 0.24712 0.24833 0.24992 Eigenvalues --- 0.24998 0.25108 0.25282 0.25793 0.25868 Eigenvalues --- 0.27526 0.29137 0.29490 0.29997 0.30352 Eigenvalues --- 0.31068 0.32865 0.34109 0.34586 0.34680 Eigenvalues --- 0.34701 0.34917 0.34995 0.35120 0.35446 Eigenvalues --- 0.35529 0.35541 0.35577 0.35605 0.35624 Eigenvalues --- 0.35719 0.35895 0.35967 0.36125 0.36335 Eigenvalues --- 0.38380 0.40223 0.40469 0.42216 0.42793 Eigenvalues --- 0.43316 0.43641 0.46006 0.46137 0.46936 Eigenvalues --- 0.47078 0.47138 0.47252 0.47379 0.48163 Eigenvalues --- 0.48328 0.48688 0.50322 0.50890 0.52421 Eigenvalues --- 0.52624 0.53322 0.54019 0.55872 0.60289 Eigenvalues --- 0.64542 0.66684 1.30052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.07205094D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.79264 -0.79264 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017952 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 0.00000 0.00001 -0.00000 0.00001 3.27789 R2 3.24730 0.00000 -0.00000 0.00000 -0.00000 3.24730 R3 2.56430 0.00000 -0.00000 0.00000 -0.00000 2.56429 R4 2.54414 0.00000 0.00001 0.00000 0.00001 2.54415 R5 2.65923 0.00000 0.00002 -0.00001 0.00001 2.65925 R6 1.84678 -0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00001 0.00000 0.00001 2.55585 R8 2.53900 -0.00000 -0.00001 -0.00000 -0.00001 2.53899 R9 2.73851 -0.00000 -0.00000 0.00000 -0.00000 2.73850 R10 2.48977 0.00000 -0.00000 0.00000 -0.00000 2.48977 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49345 0.00000 -0.00000 0.00000 0.00000 2.49345 R13 2.45789 -0.00000 -0.00001 0.00000 -0.00001 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 0.00000 -0.00000 2.18717 R16 2.04290 0.00000 -0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00002 0.00001 -0.00001 2.93231 R19 2.05916 -0.00000 0.00001 -0.00000 0.00000 2.05917 R20 2.05844 0.00000 0.00000 -0.00000 0.00000 2.05844 R21 2.95409 -0.00000 -0.00001 -0.00000 -0.00001 2.95408 R22 2.88270 0.00000 -0.00001 0.00001 0.00000 2.88270 R23 2.90100 0.00000 -0.00001 0.00001 0.00001 2.90101 R24 2.84769 -0.00000 -0.00000 0.00000 -0.00000 2.84769 R25 2.06306 0.00000 0.00001 -0.00000 0.00001 2.06307 R26 2.06221 0.00000 -0.00000 0.00000 0.00000 2.06221 R27 2.06330 -0.00000 0.00000 -0.00000 -0.00000 2.06330 R28 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 -0.00001 0.00001 0.00000 2.78464 R32 2.70983 -0.00000 0.00001 -0.00000 0.00000 2.70983 R33 2.64393 0.00000 -0.00000 0.00001 0.00000 2.64393 R34 2.64245 0.00000 -0.00000 0.00001 0.00000 2.64246 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 0.00000 2.04823 R37 2.64229 0.00000 -0.00000 0.00000 -0.00000 2.64229 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R40 2.61627 -0.00000 -0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 0.00000 0.00001 -0.00000 0.00000 2.63154 R44 2.63186 0.00000 -0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 -0.00000 0.00000 -0.00000 2.61469 R46 2.04330 -0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61333 -0.00000 0.00000 -0.00000 -0.00000 2.61333 R48 2.62497 0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 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A18 1.92682 -0.00000 -0.00002 -0.00000 -0.00003 1.92679 A19 1.91597 -0.00000 0.00003 -0.00002 0.00001 1.91598 A20 1.89648 -0.00000 0.00001 -0.00001 -0.00000 1.89648 A21 1.91523 0.00000 0.00002 -0.00000 0.00002 1.91525 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86986 -0.00000 0.00002 -0.00002 -0.00001 1.86985 A24 1.91188 -0.00000 -0.00002 0.00001 -0.00002 1.91186 A25 1.91406 0.00000 -0.00002 0.00002 -0.00000 1.91406 A26 1.92793 0.00000 0.00000 0.00000 0.00001 1.92794 A27 1.94764 0.00000 0.00000 0.00001 0.00001 1.94766 A28 1.93270 0.00000 0.00001 -0.00000 0.00000 1.93271 A29 1.88247 -0.00000 -0.00000 0.00000 -0.00000 1.88247 A30 1.90812 -0.00000 -0.00000 -0.00001 -0.00002 1.90810 A31 1.90144 0.00000 -0.00000 0.00001 0.00001 1.90145 A32 1.89020 0.00000 -0.00000 -0.00000 -0.00001 1.89020 A33 1.92385 -0.00000 -0.00000 -0.00001 -0.00001 1.92384 A34 1.92586 0.00000 0.00000 0.00000 0.00001 1.92587 A35 1.93357 0.00000 0.00001 0.00001 0.00002 1.93358 A36 1.89594 0.00000 -0.00000 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0.00023 D116 -3.14143 0.00000 0.00000 0.00000 0.00001 -3.14142 D117 0.00010 -0.00000 0.00001 -0.00001 -0.00000 0.00009 D118 -3.14105 0.00000 0.00001 -0.00001 0.00000 -3.14105 D119 -3.14143 -0.00000 -0.00000 -0.00000 -0.00001 -3.14144 D120 0.00060 0.00000 -0.00000 0.00000 0.00000 0.00061 D121 3.13817 0.00000 -0.00000 0.00001 0.00001 3.13818 D122 -0.00028 0.00000 -0.00001 0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 -0.00000 0.00001 0.00000 -0.00386 D124 3.14088 -0.00000 -0.00001 -0.00000 -0.00001 3.14087 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000980 0.000006 NO RMS Displacement 0.000180 0.000004 NO Predicted change in Energy=-1.618629D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977997 7.926598 6.673653 2 9 0 -1.989455 10.819097 2.821662 3 9 0 2.367649 9.376353 -0.054830 4 8 0 1.084505 8.418518 4.469880 5 7 0 1.125779 11.197489 5.089296 6 7 0 2.142973 10.918568 5.935917 7 7 0 2.702360 12.622733 4.566848 8 7 0 -0.492315 7.381504 6.489976 9 7 0 3.769231 4.254516 11.990099 10 6 0 3.060165 11.796505 5.583968 11 6 0 1.480496 12.212789 4.283974 12 6 0 -0.101899 10.427978 5.115849 13 6 0 -0.055097 9.191385 4.179655 14 6 0 -1.351147 8.339189 4.373846 15 6 0 -1.368771 7.117811 3.444005 16 6 0 -1.478290 7.879580 5.803334 17 6 0 -2.193798 7.228853 8.034194 18 6 0 -0.874501 7.012814 7.765509 19 6 0 2.985352 4.722379 11.278615 20 6 0 0.121036 6.429862 8.682285 21 6 0 -0.114409 6.371464 10.060203 22 6 0 0.818256 5.810102 10.914166 23 6 0 2.013871 5.301791 10.397250 24 6 0 2.264355 5.361761 9.023766 25 6 0 1.322443 5.922301 8.177981 26 6 0 0.069759 9.649402 2.729946 27 6 0 1.178958 9.295062 1.966188 28 6 0 1.283384 9.734510 0.658356 29 6 0 0.320523 10.524930 0.057873 30 6 0 -0.791304 10.885678 0.808356 31 6 0 -0.893052 10.445709 2.114668 32 1 0 4.018595 11.847916 6.081417 33 1 0 0.825694 12.617939 3.526150 34 1 0 0.912972 7.973661 5.322957 35 1 0 -2.207705 8.974618 4.140594 36 1 0 -2.744048 7.003132 8.934831 37 1 0 -1.027451 6.782334 10.475328 38 1 0 0.628957 5.770935 11.980425 39 1 0 3.191591 4.967488 8.624604 40 1 0 1.511178 5.963451 7.112526 41 1 0 1.954031 8.677694 2.398914 42 1 0 0.440875 10.847468 -0.969066 43 1 0 -1.579825 11.502578 0.394522 44 1 0 -0.929808 11.081077 4.841264 45 1 0 -0.240131 10.104717 6.146833 46 1 0 -0.486591 6.499163 3.616969 47 1 0 -2.259705 6.513895 3.627464 48 1 0 -1.377049 7.427713 2.397741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917479 0.000000 3 F 8.714942 5.416648 0.000000 4 O 4.647852 4.234222 4.799678 0.000000 5 N 5.481778 3.871696 5.596500 2.847466 0.000000 6 N 5.976660 5.175465 6.190150 3.085429 1.352497 7 N 7.665426 5.320893 5.657820 4.505805 2.188579 8 N 2.551368 5.245474 7.415747 2.764516 4.375143 9 N 9.342049 12.661613 13.163509 9.005574 10.139714 10 C 7.254170 5.838178 6.175173 4.068810 2.084555 11 C 6.630246 4.015133 5.259052 3.819406 1.343577 12 C 4.117717 2.996520 5.825848 2.421314 1.449154 13 C 4.045127 2.869726 4.882087 1.407213 2.499274 14 C 2.847101 2.994438 5.875230 2.438835 3.849275 15 C 3.697888 3.804219 5.594970 2.960206 5.057028 16 C 1.734585 4.218107 7.165868 2.938788 4.277798 17 C 1.718397 6.332622 9.531572 4.986674 5.953327 18 C 2.540048 6.338181 8.789514 4.083489 5.354881 19 C 8.187443 11.551569 12.267355 7.977063 9.148374 20 C 3.984825 7.620136 9.490325 4.756825 6.053871 21 C 4.699713 8.700214 10.839920 6.072853 7.038360 22 C 6.072318 9.922797 11.637768 6.957266 7.940254 23 C 6.758220 10.191017 11.223778 6.761023 7.982628 24 C 6.291556 9.292121 9.927161 5.610142 7.129666 25 C 4.977348 7.977308 8.988999 4.476352 6.116066 26 C 5.273490 2.370013 3.620750 2.360541 3.013018 27 C 6.427534 3.618475 2.346084 2.654378 3.657302 28 C 7.590238 4.070343 1.346307 4.037214 4.668872 29 C 7.835822 3.614008 2.350034 4.948378 5.139648 30 C 6.923835 2.343800 3.605848 4.797113 4.700944 31 C 5.610460 1.356966 4.059854 3.683376 3.672773 32 H 8.042373 6.912390 6.818194 4.792359 3.126618 33 H 6.810544 3.414264 5.070398 4.311931 2.133343 34 H 4.119009 4.772532 5.744930 0.977273 3.239283 35 H 2.847469 2.278008 6.220679 3.355044 4.117439 36 H 2.453660 7.245816 10.610166 6.049539 6.881594 37 H 4.423427 8.706292 11.363973 6.572889 7.289674 38 H 6.768961 10.780675 12.683432 7.976560 8.785328 39 H 7.115220 9.734408 9.769828 5.797512 7.455125 40 H 4.919273 7.365002 7.984512 3.632215 5.624691 41 H 6.569812 4.507261 2.584582 2.261005 3.778031 42 H 8.867431 4.502991 2.590843 5.991343 6.106993 43 H 7.360027 2.554594 4.506140 5.763560 5.427179 44 H 4.183714 2.295709 6.144188 3.359256 2.073767 45 H 3.538029 3.824557 6.766953 2.722150 2.044076 46 H 4.193804 4.642515 5.468730 2.622922 5.180902 47 H 3.433794 4.388293 6.570035 3.939669 5.961083 48 H 4.592967 3.472209 4.882117 3.366705 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445508 6.432328 0.000000 9 N 9.149176 11.236989 7.628250 0.000000 10 C 1.317529 1.358385 5.738745 9.920830 0.000000 11 C 2.200636 1.319478 5.665663 11.311798 2.087733 12 C 2.439804 3.603085 3.364766 10.017614 3.477161 13 C 3.301383 4.419009 2.967223 10.000061 4.296929 14 C 4.615424 5.900587 2.476440 10.045404 5.733856 15 C 5.743494 6.938231 3.180510 10.374645 6.788600 16 C 4.729331 6.442378 1.300655 8.885586 5.999000 17 C 6.068307 8.067763 2.302815 7.749425 7.380459 18 C 5.263789 7.382179 1.381660 6.857085 6.566918 19 C 8.224766 10.370318 6.488157 1.157399 9.081732 20 C 5.637308 7.870940 2.467396 5.383595 6.858491 21 C 6.540769 8.785755 3.729547 4.825829 7.716583 22 C 7.254948 9.500012 4.874461 3.505101 8.323111 23 C 7.174144 9.384231 5.086548 2.591378 8.151302 24 C 6.358274 8.530984 4.254255 3.505678 7.339717 25 C 5.537401 7.735647 2.876106 4.827062 6.652432 26 C 4.023337 4.375556 4.426862 11.337606 4.658113 27 C 4.395889 4.489720 5.188401 11.515008 4.783773 28 C 5.476635 5.062769 6.534335 12.830361 5.627648 29 C 6.166658 5.514053 7.205121 13.913651 6.297640 30 C 5.907871 5.417500 6.682023 13.776871 6.202410 31 C 4.903364 4.866169 5.356609 12.553561 5.430342 32 H 2.098289 2.150984 6.361137 9.624678 1.081058 33 H 3.229561 2.145915 6.159680 12.257638 3.146781 34 H 3.249784 5.038599 1.920264 8.151137 4.392345 35 H 5.092202 6.131816 3.316650 10.936995 6.147912 36 H 6.943133 8.962285 3.345263 7.701452 8.239756 37 H 6.911315 9.106695 4.065515 5.629614 8.110235 38 H 8.082477 10.305690 5.830627 3.487254 9.117725 39 H 6.613923 8.677989 4.894413 3.488346 7.476510 40 H 5.131935 7.228100 2.532278 5.640034 6.225782 41 H 4.191373 4.563252 4.939788 10.716823 4.592939 42 H 7.112031 6.237967 8.277745 14.915929 7.120647 43 H 6.701295 6.082776 7.437774 14.683467 6.967514 44 H 3.265984 3.955332 4.073879 10.944804 4.121083 45 H 2.527058 4.182703 2.756308 9.189320 3.751121 46 H 5.641211 6.969202 3.005449 9.657110 6.671610 47 H 6.641812 7.926060 3.474246 10.553982 7.748218 48 H 6.090592 6.952326 4.187037 11.338727 6.994802 11 12 13 14 15 11 C 0.000000 12 C 2.526171 0.000000 13 C 3.390842 1.551712 0.000000 14 C 4.799069 2.544450 1.563232 0.000000 15 C 5.897684 3.918830 2.562543 1.535148 0.000000 16 C 5.462561 2.976814 2.526390 1.506931 2.481677 17 C 7.239075 4.809073 4.825251 3.916765 4.665065 18 C 6.686317 4.391009 4.275038 3.672852 4.350945 19 C 10.358370 8.947886 8.922533 8.919774 9.277801 20 C 7.391584 5.362285 5.284952 4.937155 5.489297 21 C 8.368370 6.395475 6.521988 6.142973 6.775288 22 C 9.240802 7.469401 7.586137 7.340189 7.892813 23 C 9.242215 7.658164 7.620241 7.538603 7.942784 24 C 8.367595 6.821842 6.596310 6.599901 6.886004 25 C 7.399899 5.630855 5.345198 5.240312 5.575160 26 C 3.313025 2.515587 1.525458 2.537330 2.998033 27 C 3.738474 3.583916 2.536351 3.621042 3.662688 28 C 4.396114 4.719020 3.806056 4.763669 4.651976 29 C 4.696204 5.076510 4.348392 5.118551 5.091960 30 C 4.359153 4.386258 3.844253 4.417098 4.634322 31 C 3.669085 3.103759 2.557277 3.122686 3.615018 32 H 3.131434 4.463969 5.221956 6.637853 7.638949 33 H 1.080375 2.860682 3.597796 4.874929 5.922317 34 H 4.401338 2.663931 1.930583 2.482067 3.077221 35 H 4.910105 2.738210 2.163847 1.091727 2.153318 36 H 8.161971 5.770195 5.884778 4.952555 5.661599 37 H 8.608863 6.547625 6.810618 6.305288 7.047592 38 H 10.072634 8.327341 8.545140 8.269025 8.869918 39 H 8.617615 7.278419 6.938289 7.076282 7.229065 40 H 6.859729 5.149829 4.634061 4.619243 4.804654 41 H 4.034177 3.830414 2.733407 3.865119 3.816603 42 H 5.526242 6.123460 5.431199 6.168430 6.054780 43 H 4.999780 5.062604 4.689737 5.088649 5.345098 44 H 2.720461 1.089664 2.184898 2.813176 4.225222 45 H 3.297691 1.089281 2.176741 2.737687 4.183386 46 H 6.079461 4.222583 2.784037 2.169335 1.091276 47 H 6.848175 4.710781 3.512002 2.171235 1.091849 48 H 5.883909 4.244491 2.834310 2.176339 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431488 0.000000 18 C 2.228447 1.363602 0.000000 19 C 7.737617 6.605473 5.699691 0.000000 20 C 3.598317 2.533154 1.473569 4.226196 0.000000 21 C 4.717575 3.027158 2.500938 3.716521 1.399108 22 C 5.973062 4.402223 3.771735 2.451993 2.418990 23 C 6.320147 5.196353 4.265719 1.433979 2.792217 24 C 5.542381 4.933601 3.763191 2.452140 2.418939 25 C 4.161009 3.753892 2.487150 3.717393 1.398328 26 C 3.869682 6.254422 5.761954 10.288633 6.767452 27 C 4.877320 7.243300 6.561819 10.530611 7.377976 28 C 6.126860 8.530656 7.910482 11.866257 8.755295 29 C 6.576011 8.989306 8.553987 12.910304 9.549338 30 C 5.870127 8.219008 7.962913 12.723039 9.093153 31 C 4.531422 6.861552 6.611892 11.479392 7.764599 32 H 6.785335 7.983916 7.082144 8.879850 7.163155 33 H 5.739857 7.647355 7.230509 11.274072 8.085454 34 H 2.440850 4.190175 3.175586 7.094749 3.780947 35 H 2.120344 4.267084 4.331987 9.797996 5.703137 36 H 3.489495 1.079292 2.205133 6.597059 2.932767 37 H 4.820242 2.742058 2.723901 4.581623 2.158301 38 H 6.858813 5.066183 4.644154 2.672939 3.401454 39 H 6.184467 5.870670 4.631901 2.673273 3.401495 40 H 3.784502 4.022134 2.686823 4.590179 2.148064 41 H 4.899785 7.145628 6.290688 9.775338 6.920504 42 H 7.639173 10.054580 9.629517 13.928273 10.619140 43 H 6.510889 8.775322 8.659498 13.611591 9.864704 44 H 3.387624 5.160630 5.010492 9.859057 6.123031 45 H 2.569488 3.955951 3.547169 8.106078 4.479232 46 H 2.769334 4.791543 4.198178 8.597219 5.102102 47 H 2.685165 4.464838 4.392167 9.447765 5.588042 48 H 3.436932 5.698792 5.407184 10.257646 6.537237 21 22 23 24 25 21 C 0.000000 22 C 1.383563 0.000000 23 C 2.405697 1.398241 0.000000 24 C 2.784281 2.421946 1.397425 0.000000 25 C 2.410198 2.784511 2.405881 1.384470 0.000000 26 C 8.031903 9.070939 9.026009 7.925420 6.718748 27 C 8.702488 9.609441 9.366221 8.152199 7.069828 28 C 10.082590 10.990858 10.725142 9.490170 8.430849 29 C 10.839144 11.846368 11.706892 10.527299 9.387448 30 C 10.316637 11.422765 11.445335 10.360680 9.133149 31 C 8.963107 10.092007 10.174048 9.140645 7.882474 32 H 7.931203 8.369757 8.093027 7.335188 6.839425 33 H 9.088239 10.046367 10.106919 9.216597 8.168100 34 H 5.105296 5.995964 5.839462 4.726970 3.539337 35 H 6.797063 8.065474 8.393873 7.543038 6.170825 36 H 2.929243 4.246304 5.260326 5.271253 4.275204 37 H 1.083876 2.131771 3.383452 3.867951 3.396979 38 H 2.144873 1.083640 2.155116 3.403495 3.868128 39 H 3.868039 3.403647 2.154311 1.083765 2.145892 40 H 3.390842 3.867315 3.388201 2.140594 1.082824 41 H 8.263927 9.056632 8.681802 7.414875 6.433405 42 H 11.915861 12.912347 12.744489 11.544469 10.426069 43 H 11.040886 12.199098 12.305242 11.267263 10.007241 44 H 7.076910 8.229158 8.540162 7.772167 6.543644 45 H 5.409940 6.503182 6.798138 6.086446 4.905080 46 H 6.455238 7.444899 7.325177 6.172102 4.940466 47 H 6.782530 7.941360 8.097077 7.135447 5.821424 48 H 7.837299 8.942345 8.944833 7.837869 6.554746 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823014 2.427170 1.382912 0.000000 30 C 2.441786 2.784344 2.377398 1.389072 0.000000 31 C 1.392723 2.374713 2.713581 2.389444 1.382164 32 H 5.626644 5.613885 6.430975 7.190904 7.201819 33 H 3.165058 3.687790 4.092418 4.082258 3.605803 34 H 3.200440 3.617284 4.999629 5.880568 5.636135 35 H 2.762627 4.037352 4.989100 5.046188 4.094161 36 H 7.308957 8.318948 9.601076 10.029708 9.215583 37 H 8.331560 9.142620 10.508484 11.151118 10.504454 38 H 10.046221 10.630470 12.013635 12.839113 12.369028 39 H 8.149425 8.192257 9.477702 10.607406 10.582162 40 H 5.905161 6.139609 7.478575 8.484862 8.322999 41 H 2.145758 1.081264 2.143867 3.400162 3.865479 42 H 3.905865 3.401537 2.144062 1.083107 2.163089 43 H 3.407286 3.867059 3.375447 2.163435 1.083323 44 H 2.739798 3.987832 4.920181 4.975284 4.040014 45 H 3.460991 4.488557 5.708023 6.129138 5.423378 46 H 3.319690 3.649134 4.727967 5.433727 5.217535 47 H 4.007910 4.724312 5.633954 5.957176 5.405188 48 H 2.671987 3.194746 3.927426 4.236683 3.850554 31 32 33 34 35 31 C 0.000000 32 H 6.467267 0.000000 33 H 3.108850 4.161363 0.000000 34 H 4.434621 5.022948 4.980507 0.000000 35 H 2.827861 7.126671 4.780464 3.484038 0.000000 36 H 7.860798 8.794728 8.574552 5.230808 5.211442 37 H 9.129021 8.392208 9.261723 5.633066 6.806465 38 H 11.022848 9.122370 10.880943 7.018158 8.931583 39 H 9.437927 7.381871 9.493213 5.012988 8.081820 40 H 7.130887 6.478986 7.590402 2.757055 5.632903 41 H 3.363414 5.279542 4.250805 3.182686 4.521245 42 H 3.383813 7.969334 4.846610 6.933340 6.052369 43 H 2.132494 7.987636 4.103370 6.554141 4.562661 44 H 2.799887 5.158750 2.678293 3.644708 2.561470 45 H 4.098894 4.602148 3.784210 2.559261 3.028773 46 H 4.242328 7.414806 6.258575 2.653924 3.060114 47 H 4.428934 8.595970 6.840271 3.882202 2.514192 48 H 3.069639 7.888006 5.750116 3.754883 2.473953 36 37 38 39 40 36 H 0.000000 37 H 2.317022 0.000000 38 H 4.708621 2.455999 0.000000 39 H 6.282666 4.951682 4.298157 0.000000 40 H 4.744331 4.292277 4.950940 2.470244 0.000000 41 H 8.221576 8.815333 10.100020 7.352305 5.457231 42 H 11.090980 12.233375 13.910280 11.583570 9.503227 43 H 9.723030 11.144886 13.113489 11.541579 9.239470 44 H 6.056269 7.087412 9.032993 8.287071 6.107957 45 H 4.864398 5.513074 7.319001 6.656364 4.598884 46 H 5.799117 6.885478 8.468893 6.399332 4.061649 47 H 5.351830 6.963028 8.869516 7.555091 5.164127 48 H 6.691973 8.110867 9.929592 8.105492 5.719714 41 42 43 44 45 41 H 0.000000 42 H 4.282622 0.000000 43 H 4.948302 2.524236 0.000000 44 H 4.478599 5.974386 4.513724 0.000000 45 H 4.571393 7.186896 6.069421 1.770153 0.000000 46 H 3.490886 6.387462 6.050907 4.763326 4.411459 47 H 4.893560 6.870304 5.983402 4.909286 4.829068 48 H 3.557885 5.131760 4.545165 4.417906 4.744958 46 47 48 46 H 0.000000 47 H 1.773207 0.000000 48 H 1.772467 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299212 0.0724509 0.0654875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4563508013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000051 -0.000054 0.000062 Rot= 1.000000 0.000002 -0.000000 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2838 2415. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 5 cycles NFock= 5 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 -0.000000081 -0.000000460 0.000000209 2 9 -0.000000550 0.000001560 0.000001553 3 9 -0.000001281 0.000000691 0.000000640 4 8 -0.000000568 0.000000357 -0.000000793 5 7 0.000001712 -0.000005640 0.000001412 6 7 -0.000001841 0.000001998 0.000002283 7 7 -0.000000774 0.000000644 0.000003660 8 7 0.000000607 -0.000000025 -0.000000708 9 7 0.000000645 -0.000002726 -0.000000139 10 6 0.000004409 -0.000001656 -0.000004517 11 6 0.000000129 0.000001295 -0.000000890 12 6 0.000001733 0.000004869 0.000000454 13 6 0.000000240 -0.000004392 0.000002839 14 6 0.000001727 0.000004151 -0.000000818 15 6 -0.000002654 -0.000000508 -0.000000752 16 6 -0.000001229 -0.000000367 0.000000343 17 6 0.000001176 0.000000515 0.000001455 18 6 -0.000001664 -0.000000608 0.000000910 19 6 -0.000002801 -0.000000489 -0.000002879 20 6 -0.000000645 -0.000000139 -0.000001713 21 6 -0.000000186 -0.000001036 0.000001395 22 6 -0.000001917 -0.000000350 0.000000103 23 6 0.000001794 -0.000002384 -0.000000429 24 6 -0.000000573 -0.000001146 -0.000001132 25 6 0.000000190 -0.000000513 -0.000000918 26 6 0.000001089 0.000000798 -0.000001474 27 6 -0.000001079 0.000000189 0.000000877 28 6 0.000000977 0.000000784 -0.000002807 29 6 0.000000160 0.000000625 0.000001247 30 6 -0.000000592 0.000001193 0.000001519 31 6 0.000000834 0.000000379 -0.000002455 32 1 0.000000766 -0.000001555 0.000000754 33 1 0.000001545 0.000000062 0.000000701 34 1 -0.000001121 0.000000889 -0.000000570 35 1 0.000000796 0.000001118 0.000000276 36 1 -0.000000383 0.000000409 0.000000069 37 1 0.000000379 -0.000000611 -0.000000187 38 1 -0.000000139 -0.000001168 -0.000000511 39 1 -0.000000451 -0.000001332 -0.000001135 40 1 -0.000000201 -0.000001031 -0.000000250 41 1 -0.000000475 0.000000205 0.000000394 42 1 0.000000261 0.000001070 0.000000264 43 1 0.000000231 0.000001435 0.000000994 44 1 0.000000844 -0.000000148 0.000001138 45 1 -0.000000489 -0.000000316 -0.000000228 46 1 0.000000064 0.000000796 0.000000166 47 1 -0.000000056 0.000001566 -0.000000041 48 1 -0.000000557 0.000001005 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005640 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002483 RMS 0.000000652 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= -1.72D-09 DEPred=-1.62D-09 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.74D-04 DXMaxT set to 1.01D-01 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00223 0.00297 0.00354 0.00387 0.00814 Eigenvalues --- 0.00964 0.01118 0.01293 0.01595 0.01648 Eigenvalues --- 0.01812 0.01884 0.02044 0.02117 0.02124 Eigenvalues --- 0.02176 0.02183 0.02212 0.02213 0.02223 Eigenvalues --- 0.02235 0.02240 0.02243 0.02251 0.02263 Eigenvalues --- 0.02274 0.02295 0.02300 0.02305 0.02330 Eigenvalues --- 0.02415 0.02504 0.02533 0.03098 0.03269 Eigenvalues --- 0.04407 0.04626 0.04932 0.05123 0.05447 Eigenvalues --- 0.05528 0.05606 0.05958 0.06522 0.06742 Eigenvalues --- 0.06953 0.08293 0.08561 0.09605 0.12740 Eigenvalues --- 0.15298 0.15735 0.15946 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16022 Eigenvalues --- 0.16034 0.16073 0.16137 0.16908 0.17257 Eigenvalues --- 0.18660 0.19336 0.20899 0.21843 0.22027 Eigenvalues --- 0.22360 0.22990 0.23260 0.23449 0.23663 Eigenvalues --- 0.24044 0.24182 0.24649 0.24880 0.24987 Eigenvalues --- 0.24992 0.25126 0.25378 0.25790 0.25852 Eigenvalues --- 0.27894 0.29060 0.29472 0.30052 0.30381 Eigenvalues --- 0.31158 0.32840 0.33977 0.34575 0.34668 Eigenvalues --- 0.34703 0.34909 0.35054 0.35124 0.35467 Eigenvalues --- 0.35534 0.35557 0.35579 0.35594 0.35622 Eigenvalues --- 0.35740 0.35907 0.36028 0.36134 0.36300 Eigenvalues --- 0.38352 0.40243 0.40609 0.42228 0.42807 Eigenvalues --- 0.43375 0.43833 0.46036 0.46240 0.46938 Eigenvalues --- 0.47104 0.47118 0.47263 0.47375 0.48148 Eigenvalues --- 0.48529 0.48854 0.49820 0.52041 0.52325 Eigenvalues --- 0.52619 0.53536 0.54018 0.56003 0.60601 Eigenvalues --- 0.64981 0.66634 1.30653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.53623670D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.39994 -0.39994 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00001 3.27790 R2 3.24730 0.00000 -0.00000 0.00000 0.00000 3.24730 R3 2.56429 0.00000 -0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 0.00000 -0.00000 0.00000 2.54415 R5 2.65925 -0.00000 0.00001 -0.00000 0.00000 2.65925 R6 1.84678 -0.00000 -0.00000 -0.00000 -0.00000 1.84678 R7 2.55585 -0.00000 0.00000 -0.00000 0.00000 2.55585 R8 2.53899 0.00000 -0.00000 0.00000 0.00000 2.53899 R9 2.73850 -0.00000 -0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 -0.00000 0.00000 0.00000 2.48977 R11 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 0.00000 2.49345 R13 2.45788 0.00000 -0.00001 0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 -0.00000 0.00000 0.00000 2.18717 R16 2.04290 0.00000 0.00000 -0.00000 0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 -0.00000 0.00001 0.00000 2.93231 R19 2.05917 -0.00000 0.00000 -0.00000 -0.00000 2.05917 R20 2.05844 -0.00000 0.00000 -0.00000 0.00000 2.05844 R21 2.95408 -0.00000 -0.00000 -0.00001 -0.00001 2.95407 R22 2.88270 0.00000 0.00000 0.00001 0.00001 2.88270 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84769 0.00000 -0.00000 0.00001 0.00001 2.84769 R25 2.06307 -0.00000 0.00000 -0.00000 0.00000 2.06307 R26 2.06221 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06330 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70983 -0.00000 0.00000 -0.00000 -0.00000 2.70983 R33 2.64393 0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 0.00000 0.00000 -0.00000 0.00000 2.64246 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64229 0.00000 -0.00000 0.00000 0.00000 2.64229 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 -0.00000 0.00000 2.64075 R40 2.61627 -0.00000 -0.00000 0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 0.00000 0.00000 -0.00000 0.00000 2.63187 R45 2.61469 0.00000 -0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61333 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61191 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1.85714 A18 1.92679 0.00000 -0.00001 0.00000 -0.00001 1.92678 A19 1.91598 -0.00000 0.00000 -0.00001 -0.00000 1.91598 A20 1.89648 -0.00000 -0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 0.00001 0.00000 0.00001 1.91525 A22 1.92452 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86985 0.00000 -0.00000 0.00000 0.00000 1.86985 A24 1.91186 0.00000 -0.00001 -0.00000 -0.00001 1.91185 A25 1.91406 0.00000 -0.00000 0.00000 0.00000 1.91406 A26 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 -0.00000 0.00001 -0.00000 0.00000 1.94766 A28 1.93271 0.00000 0.00000 0.00001 0.00001 1.93271 A29 1.88247 -0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90810 -0.00000 -0.00001 -0.00000 -0.00001 1.90809 A31 1.90145 0.00000 0.00000 -0.00000 0.00000 1.90145 A32 1.89020 -0.00000 -0.00000 0.00000 0.00000 1.89020 A33 1.92384 -0.00000 -0.00000 -0.00000 -0.00001 1.92383 A34 1.92587 -0.00000 0.00000 -0.00000 0.00000 1.92587 A35 1.93358 0.00000 0.00001 -0.00000 0.00001 1.93359 A36 1.89594 0.00000 -0.00000 0.00000 0.00000 1.89594 A37 1.89557 0.00000 -0.00000 0.00000 -0.00000 1.89557 A38 1.88809 0.00000 -0.00000 0.00000 0.00000 1.88809 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14199 0.00000 -0.00001 0.00000 -0.00001 2.14199 A41 2.15751 0.00000 0.00000 0.00000 0.00001 2.15752 A42 1.92821 -0.00000 0.00000 -0.00000 0.00000 1.92821 A43 2.10941 -0.00000 -0.00000 -0.00000 -0.00000 2.10941 A44 2.24535 0.00000 -0.00000 0.00000 0.00000 2.24535 A45 1.99024 0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08638 0.00000 -0.00000 0.00000 0.00000 2.08638 A47 2.20649 -0.00000 0.00000 -0.00000 0.00000 2.20649 A48 2.11244 -0.00000 -0.00000 -0.00000 -0.00000 2.11244 A49 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A50 2.07672 -0.00000 -0.00000 -0.00000 -0.00000 2.07672 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09802 0.00000 0.00000 -0.00000 0.00000 2.09802 A53 2.07746 -0.00000 -0.00000 -0.00000 -0.00000 2.07746 A54 2.08948 -0.00000 0.00000 -0.00000 -0.00000 2.08948 A55 2.09928 0.00000 -0.00000 0.00000 -0.00000 2.09928 A56 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A57 2.09320 -0.00000 0.00000 -0.00000 0.00000 2.09320 A58 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A59 2.09558 0.00000 -0.00000 -0.00000 -0.00000 2.09558 A60 2.08963 -0.00000 0.00000 0.00000 0.00000 2.08963 A61 2.09410 0.00000 -0.00000 0.00000 -0.00000 2.09410 A62 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09944 A63 2.10734 -0.00000 0.00000 0.00000 0.00000 2.10734 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.09199 -0.00000 -0.00000 -0.00000 -0.00000 2.09198 A66 2.10600 0.00000 -0.00000 0.00000 0.00000 2.10601 A67 2.13522 -0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 A69 2.09175 0.00000 -0.00000 0.00000 -0.00000 2.09175 A70 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A71 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A72 2.06804 0.00000 -0.00000 0.00000 -0.00000 2.06804 A73 2.07461 0.00000 -0.00000 0.00000 -0.00000 2.07461 A74 2.14053 -0.00000 0.00000 -0.00000 0.00000 2.14053 A75 2.06137 0.00000 -0.00000 0.00000 -0.00000 2.06137 A76 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A77 2.12217 0.00000 0.00000 0.00000 0.00000 2.12217 A78 2.07931 -0.00000 0.00000 -0.00000 0.00000 2.07931 A79 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A80 2.08142 -0.00000 -0.00000 -0.00000 -0.00000 2.08142 A81 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A82 2.05365 -0.00000 -0.00000 0.00000 0.00000 2.05365 A83 2.15154 0.00000 0.00000 0.00000 0.00000 2.15154 A84 3.14143 0.00000 0.00001 -0.00000 0.00000 3.14144 A85 3.14188 -0.00000 -0.00001 0.00000 -0.00000 3.14188 D1 0.00034 0.00000 0.00000 0.00001 0.00001 0.00035 D2 3.11345 0.00000 -0.00002 0.00002 0.00001 3.11346 D3 0.00684 -0.00000 -0.00000 -0.00001 -0.00001 0.00683 D4 -3.11453 -0.00000 -0.00000 -0.00000 -0.00001 -3.11453 D5 1.27077 -0.00000 -0.00003 -0.00001 -0.00003 1.27074 D6 -0.83670 -0.00000 -0.00002 -0.00000 -0.00003 -0.83673 D7 -2.93551 0.00000 -0.00003 -0.00000 -0.00003 -2.93553 D8 0.00098 -0.00000 0.00001 -0.00007 -0.00005 0.00093 D9 3.11818 -0.00000 -0.00000 -0.00003 -0.00003 3.11815 D10 -0.00152 0.00000 -0.00000 0.00001 0.00001 -0.00151 D11 -3.13406 0.00000 -0.00000 0.00003 0.00002 -3.13404 D12 -3.11604 -0.00000 0.00001 -0.00003 -0.00002 -3.11606 D13 0.03460 -0.00000 0.00001 -0.00001 -0.00000 0.03460 D14 -1.55953 0.00000 0.00006 0.00001 0.00007 -1.55947 D15 2.58129 -0.00000 0.00008 -0.00000 0.00008 2.58137 D16 0.54165 -0.00000 0.00008 0.00000 0.00008 0.54173 D17 1.55225 0.00000 0.00004 0.00005 0.00010 1.55234 D18 -0.59011 0.00000 0.00006 0.00004 0.00010 -0.59000 D19 -2.62975 0.00000 0.00006 0.00005 0.00011 -2.62965 D20 -0.00015 0.00000 -0.00002 0.00010 0.00008 -0.00007 D21 3.13438 -0.00000 -0.00000 -0.00000 -0.00000 3.13438 D22 -0.00072 -0.00000 0.00002 -0.00009 -0.00008 -0.00080 D23 -3.13513 0.00000 -0.00000 0.00001 0.00001 -3.13512 D24 0.00132 0.00000 -0.00001 0.00005 0.00004 0.00136 D25 3.13346 0.00000 -0.00000 0.00003 0.00002 3.13348 D26 -0.00742 -0.00000 -0.00000 -0.00000 -0.00000 -0.00742 D27 -3.12024 -0.00000 0.00002 -0.00002 -0.00000 -3.12024 D28 0.01302 -0.00000 -0.00000 -0.00000 -0.00001 0.01302 D29 -3.14061 0.00000 -0.00000 0.00000 0.00000 -3.14060 D30 0.92683 -0.00000 0.00004 -0.00004 0.00001 0.92683 D31 3.04194 0.00000 0.00005 -0.00004 0.00001 3.04194 D32 -1.12266 -0.00000 0.00004 -0.00005 -0.00000 -1.12266 D33 3.05263 0.00000 0.00003 -0.00003 -0.00000 3.05262 D34 -1.11545 0.00000 0.00003 -0.00003 -0.00000 -1.11545 D35 1.00314 -0.00000 0.00003 -0.00004 -0.00001 1.00313 D36 -1.14024 -0.00000 0.00003 -0.00004 -0.00002 -1.14026 D37 0.97486 -0.00000 0.00003 -0.00004 -0.00002 0.97485 D38 3.09345 -0.00000 0.00003 -0.00005 -0.00002 3.09343 D39 -1.05501 0.00000 0.00000 -0.00001 -0.00001 -1.05501 D40 1.07487 -0.00000 -0.00000 -0.00001 -0.00001 1.07486 D41 3.14030 0.00000 -0.00000 -0.00001 -0.00001 3.14029 D42 3.11868 0.00000 -0.00000 -0.00001 -0.00001 3.11867 D43 -1.03462 -0.00000 -0.00001 -0.00001 -0.00002 -1.03464 D44 1.03081 0.00000 -0.00001 -0.00001 -0.00001 1.03079 D45 1.00848 0.00000 0.00000 -0.00001 -0.00001 1.00847 D46 3.13836 -0.00000 -0.00000 -0.00001 -0.00001 3.13834 D47 -1.07940 0.00000 -0.00001 -0.00000 -0.00001 -1.07941 D48 -0.01007 -0.00000 -0.00001 0.00000 -0.00000 -0.01007 D49 -3.13615 -0.00000 -0.00001 -0.00000 -0.00001 -3.13616 D50 2.06760 -0.00000 -0.00000 0.00001 0.00001 2.06761 D51 -1.05848 -0.00000 0.00000 0.00000 0.00000 -1.05848 D52 -2.10670 0.00000 -0.00001 0.00001 -0.00000 -2.10670 D53 1.05040 -0.00000 -0.00001 0.00000 -0.00001 1.05040 D54 1.00364 0.00000 -0.00001 -0.00001 -0.00002 1.00362 D55 3.09771 0.00000 -0.00002 -0.00001 -0.00003 3.09768 D56 -1.09493 0.00000 -0.00001 -0.00001 -0.00002 -1.09495 D57 -1.14035 -0.00000 -0.00002 -0.00001 -0.00003 -1.14038 D58 0.95371 -0.00000 -0.00002 -0.00001 -0.00003 0.95368 D59 3.04426 -0.00000 -0.00001 -0.00001 -0.00002 3.04423 D60 3.08027 -0.00000 -0.00001 -0.00001 -0.00002 3.08024 D61 -1.10885 -0.00000 -0.00001 -0.00001 -0.00003 -1.10888 D62 0.98169 0.00000 -0.00001 -0.00001 -0.00002 0.98167 D63 2.38655 0.00000 0.00005 0.00002 0.00007 2.38662 D64 -0.78637 0.00000 0.00003 0.00004 0.00007 -0.78631 D65 -1.74376 0.00000 0.00006 0.00001 0.00007 -1.74369 D66 1.36650 0.00000 0.00004 0.00003 0.00007 1.36657 D67 0.32582 0.00000 0.00006 0.00001 0.00007 0.32589 D68 -2.84710 0.00000 0.00003 0.00003 0.00007 -2.84703 D69 -0.01250 0.00000 0.00001 0.00001 0.00001 -0.01249 D70 -3.14108 0.00000 0.00000 -0.00000 0.00000 -3.14108 D71 3.10686 0.00000 0.00000 0.00000 0.00001 3.10687 D72 -0.02171 -0.00000 0.00000 -0.00000 -0.00000 -0.02172 D73 2.84400 0.00000 0.00006 0.00001 0.00007 2.84407 D74 -0.29928 0.00000 0.00006 0.00001 0.00007 -0.29922 D75 -0.31125 0.00000 0.00007 0.00001 0.00008 -0.31117 D76 2.82865 0.00000 0.00006 0.00001 0.00008 2.82872 D77 3.12963 -0.00000 0.00000 -0.00000 0.00000 3.12963 D78 -0.02955 -0.00000 0.00000 -0.00000 0.00000 -0.02955 D79 -0.01029 -0.00000 0.00000 -0.00000 0.00000 -0.01028 D80 3.11372 -0.00000 0.00000 -0.00000 0.00000 3.11373 D81 -3.13282 0.00000 0.00000 0.00000 0.00000 -3.13282 D82 0.00087 -0.00000 -0.00000 -0.00000 -0.00000 0.00086 D83 0.00711 0.00000 -0.00000 0.00000 -0.00000 0.00711 D84 3.14080 -0.00000 -0.00000 -0.00000 -0.00001 3.14079 D85 0.00657 0.00000 -0.00000 0.00000 -0.00000 0.00657 D86 3.13915 0.00000 0.00000 -0.00000 -0.00000 3.13915 D87 -3.11764 0.00000 -0.00000 0.00000 -0.00000 -3.11765 D88 0.01493 0.00000 -0.00000 -0.00000 -0.00000 0.01493 D89 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D90 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00594 D92 -3.13218 0.00000 -0.00000 0.00000 -0.00000 -3.13218 D93 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D94 0.00332 -0.00000 -0.00000 -0.00000 -0.00000 0.00332 D95 -0.00355 -0.00000 0.00000 -0.00000 0.00000 -0.00355 D96 3.14144 -0.00000 0.00000 -0.00000 0.00000 3.14144 D97 -0.00028 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D117 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D120 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D121 3.13818 -0.00000 0.00000 -0.00001 -0.00001 3.13817 D122 -0.00028 0.00000 -0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 -0.00001 -0.00000 -0.00386 D124 3.14087 0.00000 -0.00000 0.00001 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000469 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-5.814745D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978022 7.926525 6.673625 2 9 0 -1.989419 10.819138 2.821688 3 9 0 2.367609 9.376299 -0.054872 4 8 0 1.084495 8.418467 4.469858 5 7 0 1.125822 11.197454 5.089305 6 7 0 2.143054 10.918479 5.935864 7 7 0 2.702369 12.622750 4.566900 8 7 0 -0.492320 7.381518 6.489977 9 7 0 3.769247 4.254613 11.990140 10 6 0 3.060247 11.796410 5.583902 11 6 0 1.480495 12.212822 4.284049 12 6 0 -0.101862 10.427956 5.115851 13 6 0 -0.055089 9.191368 4.179648 14 6 0 -1.351156 8.339208 4.373846 15 6 0 -1.368829 7.117841 3.443989 16 6 0 -1.478298 7.879571 5.803327 17 6 0 -2.193818 7.228796 8.034172 18 6 0 -0.874512 7.012797 7.765502 19 6 0 2.985361 4.722455 11.278649 20 6 0 0.121033 6.429870 8.682286 21 6 0 -0.114470 6.371371 10.060191 22 6 0 0.818199 5.810033 10.914165 23 6 0 2.013878 5.301845 10.397274 24 6 0 2.264419 5.361914 9.023805 25 6 0 1.322504 5.922430 8.178008 26 6 0 0.069764 9.649390 2.729938 27 6 0 1.178944 9.295027 1.966164 28 6 0 1.283361 9.734478 0.658332 29 6 0 0.320511 10.524923 0.057864 30 6 0 -0.791297 10.885694 0.808365 31 6 0 -0.893037 10.445721 2.114675 32 1 0 4.018702 11.847781 6.081307 33 1 0 0.825654 12.618042 3.526297 34 1 0 0.912958 7.973635 5.322947 35 1 0 -2.207697 8.974668 4.140615 36 1 0 -2.744074 7.003055 8.934800 37 1 0 -1.027562 6.782143 10.475302 38 1 0 0.628853 5.770790 11.980412 39 1 0 3.191704 4.967737 8.624662 40 1 0 1.511287 5.963649 7.112566 41 1 0 1.954009 8.677643 2.398880 42 1 0 0.440857 10.847462 -0.969075 43 1 0 -1.579811 11.502614 0.394548 44 1 0 -0.929758 11.081070 4.841264 45 1 0 -0.240115 10.104690 6.146831 46 1 0 -0.486649 6.499182 3.616923 47 1 0 -2.259764 6.513934 3.627469 48 1 0 -1.377133 7.427750 2.397726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917516 0.000000 3 F 8.714946 5.416647 0.000000 4 O 4.647864 4.234221 4.799688 0.000000 5 N 5.481842 3.871683 5.596534 2.847489 0.000000 6 N 5.976747 5.175451 6.190126 3.085414 1.352498 7 N 7.665486 5.320870 5.657940 4.505878 2.188579 8 N 2.551367 5.245462 7.415753 2.764505 4.375115 9 N 9.342050 12.661584 13.163531 9.005566 10.139638 10 C 7.254254 5.838151 6.175148 4.068807 2.084556 11 C 6.630294 4.015116 5.259189 3.819486 1.343578 12 C 4.117780 2.996510 5.825860 2.421321 1.449152 13 C 4.045156 2.869725 4.882092 1.407213 2.499281 14 C 2.847101 2.994432 5.875228 2.438831 3.849269 15 C 3.697841 3.804207 5.594964 2.960209 5.057034 16 C 1.734588 4.218112 7.165870 2.938785 4.277806 17 C 1.718397 6.332639 9.531579 4.986681 5.953361 18 C 2.540049 6.338181 8.789524 4.083489 5.354879 19 C 8.187445 11.551544 12.267379 7.977057 9.148305 20 C 3.984826 7.620124 9.490336 4.756819 6.053840 21 C 4.699708 8.700229 10.839963 6.072886 7.038403 22 C 6.072314 9.922803 11.637812 6.957293 7.940273 23 C 6.758223 10.190997 11.223799 6.761017 7.982569 24 C 6.291563 9.292076 9.927150 5.610095 7.129532 25 C 4.977357 7.977264 8.988980 4.476296 6.115935 26 C 5.273513 2.370013 3.620751 2.360545 3.013033 27 C 6.427547 3.618474 2.346085 2.654385 3.657329 28 C 7.590246 4.070342 1.346308 4.037222 4.668901 29 C 7.835834 3.614009 2.350033 4.948385 5.139671 30 C 6.923853 2.343800 3.605847 4.797118 4.700956 31 C 5.610485 1.356967 4.059853 3.683379 3.672780 32 H 8.042465 6.912361 6.818139 4.792342 3.126619 33 H 6.810577 3.414259 5.070630 4.312046 2.133346 34 H 4.119014 4.772522 5.744946 0.977272 3.239276 35 H 2.847481 2.278000 6.220679 3.355039 4.117419 36 H 2.453658 7.245835 10.610173 6.049549 6.881636 37 H 4.423420 8.706336 11.364039 6.572952 7.289788 38 H 6.768953 10.780695 12.683494 7.976605 8.785387 39 H 7.115229 9.734342 9.769793 5.797436 7.454931 40 H 4.919293 7.364940 7.984461 3.632105 5.624490 41 H 6.569822 4.507259 2.584585 2.261012 3.778058 42 H 8.867440 4.502992 2.590842 5.991351 6.107015 43 H 7.360043 2.554590 4.506142 5.763562 5.427183 44 H 4.183789 2.295686 6.144185 3.359258 2.073760 45 H 3.538086 3.824536 6.766970 2.722164 2.044084 46 H 4.193766 4.642491 5.468698 2.622907 5.180901 47 H 3.433711 4.388297 6.570034 3.939661 5.961083 48 H 4.592922 3.472196 4.882127 3.366728 5.264983 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445484 6.432323 0.000000 9 N 9.149091 11.236923 7.628255 0.000000 10 C 1.317529 1.358384 5.738726 9.920749 0.000000 11 C 2.200637 1.319478 5.665652 11.311733 2.087734 12 C 2.439812 3.603080 3.364738 10.017559 3.477165 13 C 3.301369 4.419041 2.967212 10.000044 4.296916 14 C 4.615414 5.900599 2.476445 10.045416 5.733843 15 C 5.743485 6.938272 3.180541 10.374710 6.788590 16 C 4.729347 6.442398 1.300653 8.885589 5.999014 17 C 6.068370 8.067798 2.302815 7.749426 7.380523 18 C 5.263804 7.382189 1.381662 6.857087 6.566937 19 C 8.224691 10.370262 6.488163 1.157399 9.081662 20 C 5.637288 7.870926 2.467398 5.383596 6.858478 21 C 6.540846 8.785816 3.729557 4.825829 7.716672 22 C 7.254993 9.500051 4.874470 3.505102 8.323171 23 C 7.174082 9.384186 5.086555 2.591377 8.151246 24 C 6.358106 8.530858 4.254256 3.505676 7.339551 25 C 5.537239 7.735530 2.876103 4.827061 6.652276 26 C 4.023316 4.375604 4.426858 11.337598 4.658088 27 C 4.395864 4.489810 5.188403 11.515013 4.783747 28 C 5.476612 5.062865 6.534336 12.830371 5.627622 29 C 6.166639 5.514122 7.205121 13.913654 6.297613 30 C 5.907854 5.417533 6.682018 13.776861 6.202383 31 C 4.903349 4.866191 5.356602 12.553546 5.430318 32 H 2.098288 2.150985 6.361119 9.624590 1.081058 33 H 3.229563 2.145912 6.159679 12.257582 3.146781 34 H 3.249755 5.038638 1.920252 8.151133 4.392329 35 H 5.092185 6.131800 3.316647 10.936993 6.147889 36 H 6.943211 8.962325 3.345264 7.701454 8.239837 37 H 6.911481 9.106827 4.065531 5.629611 8.110416 38 H 8.082578 10.305774 5.830639 3.487257 9.117846 39 H 6.613670 8.677794 4.894410 3.488344 7.476247 40 H 5.131675 7.227912 2.532274 5.640028 6.225527 41 H 4.191341 4.563357 4.939792 10.716835 4.592911 42 H 7.112011 6.238037 8.277745 14.915934 7.120619 43 H 6.701278 6.082787 7.437764 14.683450 6.967485 44 H 3.266000 3.955301 4.073855 10.944752 4.121088 45 H 2.527103 4.182705 2.756269 9.189267 3.751159 46 H 5.641188 6.969245 3.005493 9.657200 6.671589 47 H 6.641800 7.926092 3.474264 10.554040 7.748206 48 H 6.090593 6.952387 4.187069 11.338802 6.994801 11 12 13 14 15 11 C 0.000000 12 C 2.526162 0.000000 13 C 3.390885 1.551713 0.000000 14 C 4.799083 2.544440 1.563227 0.000000 15 C 5.897727 3.918825 2.562543 1.535150 0.000000 16 C 5.462575 2.976821 2.526395 1.506934 2.481672 17 C 7.239096 4.809106 4.825267 3.916769 4.665051 18 C 6.686317 4.391008 4.275041 3.672859 4.350961 19 C 10.358313 8.947836 8.922518 8.919787 9.277864 20 C 7.391560 5.362260 5.284944 4.937162 5.489331 21 C 8.368409 6.395509 6.522016 6.142987 6.775306 22 C 9.240821 7.469415 7.586156 7.340204 7.892844 23 C 9.242166 7.658120 7.620229 7.538616 7.942842 24 C 8.367482 6.821742 6.596263 6.599908 6.886082 25 C 7.399791 5.630754 5.345147 5.240317 5.575233 26 C 3.313096 2.515591 1.525461 2.537326 2.998026 27 C 3.738589 3.583925 2.536355 3.621040 3.662684 28 C 4.396234 4.719029 3.806059 4.763665 4.651966 29 C 4.696297 5.076518 4.348396 5.118546 5.091946 30 C 4.359208 4.386261 3.844255 4.417091 4.634304 31 C 3.669126 3.103760 2.557279 3.122679 3.615002 32 H 3.131435 4.463974 5.221936 6.637838 7.638932 33 H 1.080375 2.860673 3.597870 4.874963 5.922394 34 H 4.401376 2.663914 1.930575 2.482066 3.077243 35 H 4.910089 2.738187 2.163840 1.091727 2.153322 36 H 8.161994 5.770234 5.884796 4.952558 5.661579 37 H 8.608962 6.547716 6.810677 6.305309 7.047589 38 H 10.072689 8.327385 8.545177 8.269042 8.869938 39 H 8.617448 7.278277 6.938218 7.076287 7.229162 40 H 6.859564 5.149675 4.633973 4.619248 4.804757 41 H 4.034299 3.830422 2.733409 3.865119 3.816607 42 H 5.526334 6.123468 5.431203 6.168424 6.054765 43 H 4.999809 5.062601 4.689736 5.088638 5.345077 44 H 2.720417 1.089664 2.184892 2.813159 4.225204 45 H 3.297677 1.089281 2.176740 2.737666 4.183374 46 H 6.079506 4.222571 2.784020 2.169331 1.091277 47 H 6.848208 4.710773 3.512000 2.171237 1.091848 48 H 5.883975 4.244497 2.834325 2.176345 1.091228 16 17 18 19 20 16 C 0.000000 17 C 2.431490 0.000000 18 C 2.228449 1.363601 0.000000 19 C 7.737621 6.605473 5.699692 0.000000 20 C 3.598318 2.533154 1.473569 4.226197 0.000000 21 C 4.717582 3.027147 2.500937 3.716520 1.399109 22 C 5.973068 4.402214 3.771735 2.451993 2.418991 23 C 6.320152 5.196355 4.265721 1.433978 2.792219 24 C 5.542382 4.933609 3.763193 2.452140 2.418940 25 C 4.161009 3.753905 2.487154 3.717393 1.398329 26 C 3.869687 6.254436 5.761960 10.288628 6.767450 27 C 4.877323 7.243311 6.561827 10.530619 7.377981 28 C 6.126861 8.530664 7.910489 11.866268 8.755300 29 C 6.576013 8.989315 8.553993 12.910309 9.549340 30 C 5.870128 8.219018 7.962916 12.723031 9.093149 31 C 4.531425 6.861565 6.611895 11.479380 7.764594 32 H 6.785351 7.983991 7.082170 8.879777 7.163148 33 H 5.739876 7.647360 7.230505 11.274023 8.085431 34 H 2.440844 4.190177 3.175584 7.094746 3.780941 35 H 2.120347 4.267088 4.331989 9.797995 5.703135 36 H 3.489497 1.079292 2.205134 6.597060 2.932771 37 H 4.820254 2.742037 2.723901 4.581619 2.158303 38 H 6.858820 5.066169 4.644152 2.672940 3.401456 39 H 6.184466 5.870683 4.631904 2.673274 3.401496 40 H 3.784505 4.022159 2.686833 4.590175 2.148067 41 H 4.899787 7.145638 6.290698 9.775352 6.920511 42 H 7.639174 10.054587 9.629522 13.928280 10.619143 43 H 6.510887 8.775328 8.659497 13.611577 9.864695 44 H 3.387633 5.160671 5.010496 9.859010 6.123012 45 H 2.569484 3.955980 3.547162 8.106029 4.479203 46 H 2.769333 4.791539 4.198208 8.597306 5.102155 47 H 2.685146 4.464796 4.392164 9.447819 5.588061 48 H 3.436931 5.698779 5.407202 10.257718 6.537274 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405697 1.398242 0.000000 24 C 2.784279 2.421946 1.397425 0.000000 25 C 2.410198 2.784512 2.405882 1.384469 0.000000 26 C 8.031933 9.070963 9.026005 7.925384 6.718709 27 C 8.702526 9.609476 9.366229 8.152173 7.069797 28 C 10.082627 10.990894 10.725153 9.490149 8.430823 29 C 10.839176 11.846397 11.706897 10.527275 9.387421 30 C 10.316661 11.422784 11.445330 10.360647 9.133115 31 C 8.963131 10.092024 10.174039 9.140607 7.882436 32 H 7.931311 8.369835 8.092971 7.335004 6.839257 33 H 9.088262 10.046374 10.106877 9.216509 8.168017 34 H 5.105325 5.995988 5.839460 4.726932 3.539286 35 H 6.797068 8.065478 8.393873 7.543034 6.170820 36 H 2.929223 4.246290 5.260329 5.271268 4.275224 37 H 1.083876 2.131767 3.383450 3.867949 3.396980 38 H 2.144872 1.083640 2.155117 3.403495 3.868129 39 H 3.868038 3.403647 2.154311 1.083766 2.145891 40 H 3.390843 3.867315 3.388199 2.140591 1.082823 41 H 8.263969 9.056673 8.681815 7.414853 6.433376 42 H 11.915892 12.912376 12.744496 11.544448 10.426044 43 H 11.040903 12.199109 12.305230 11.267226 10.007205 44 H 7.076945 8.229174 8.540122 7.772075 6.543555 45 H 5.409976 6.503197 6.798093 6.086344 4.904972 46 H 6.455273 7.444951 7.325259 6.172206 4.940565 47 H 6.782515 7.941364 8.097125 7.135532 5.821505 48 H 7.837322 8.942383 8.944898 7.837952 6.554822 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402418 1.383635 0.000000 29 C 2.823015 2.427171 1.382912 0.000000 30 C 2.441786 2.784344 2.377397 1.389073 0.000000 31 C 1.392723 2.374712 2.713579 2.389444 1.382163 32 H 5.626607 5.613838 6.430925 7.190858 7.201779 33 H 3.165193 3.687988 4.092635 4.082443 3.605928 34 H 3.200441 3.617294 4.999640 5.880574 5.636136 35 H 2.762624 4.037351 4.989098 5.046185 4.094155 36 H 7.308973 8.318960 9.601085 10.029717 9.215594 37 H 8.331620 9.142684 10.508546 11.151175 10.504505 38 H 10.046262 10.630522 12.013688 12.839159 12.369063 39 H 8.149365 8.192206 9.477658 10.607360 10.582108 40 H 5.905091 6.139542 7.478518 8.484809 8.322943 41 H 2.145756 1.081264 2.143869 3.400163 3.865479 42 H 3.905866 3.401538 2.144062 1.083107 2.163090 43 H 3.407284 3.867059 3.375447 2.163437 1.083323 44 H 2.739789 3.987828 4.920176 4.975277 4.040003 45 H 3.460993 4.488569 5.708034 6.129144 5.423375 46 H 3.319661 3.649103 4.727932 5.433690 5.217499 47 H 4.007911 4.724312 5.633952 5.957174 5.405186 48 H 2.671996 3.194761 3.927431 4.236676 3.850539 31 32 33 34 35 31 C 0.000000 32 H 6.467234 0.000000 33 H 3.108947 4.161362 0.000000 34 H 4.434618 5.022924 4.980571 0.000000 35 H 2.827855 7.126648 4.780458 3.484030 0.000000 36 H 7.860814 8.794825 8.574552 5.230812 5.211445 37 H 9.129073 8.392417 9.261793 5.633119 6.806477 38 H 11.022881 9.122518 10.880977 7.018197 8.931588 39 H 9.437868 7.381571 9.493086 5.012926 8.081813 40 H 7.130824 6.478706 7.590281 2.756951 5.632901 41 H 3.363412 5.279489 4.251000 3.182700 4.521246 42 H 3.383813 7.969285 4.846792 6.933347 6.052366 43 H 2.132491 7.987598 4.103449 6.554137 4.562650 44 H 2.799875 5.158761 2.678226 3.644691 2.561438 45 H 4.098889 4.602193 3.784178 2.559249 3.028734 46 H 4.242295 7.414775 6.258658 2.653946 3.060113 47 H 4.428932 8.595952 6.840334 3.882208 2.514208 48 H 3.069628 7.887996 5.750224 3.754920 2.473955 36 37 38 39 40 36 H 0.000000 37 H 2.316973 0.000000 38 H 4.708595 2.455993 0.000000 39 H 6.282688 4.951681 4.298158 0.000000 40 H 4.744365 4.292281 4.950941 2.470238 0.000000 41 H 8.221586 8.815400 10.100079 7.352255 5.457160 42 H 11.090987 12.233431 13.910326 11.583528 9.503177 43 H 9.723037 11.144928 13.113514 11.541523 9.239415 44 H 6.056318 7.087504 9.033038 8.286941 6.107824 45 H 4.864435 5.513171 7.319048 6.656223 4.598725 46 H 5.799109 6.885493 8.468934 6.399457 4.061781 47 H 5.351780 6.962978 8.869500 7.555207 5.164256 48 H 6.691952 8.110871 9.929621 8.105594 5.719814 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478595 5.974379 4.513707 0.000000 45 H 4.571408 7.186902 6.069410 1.770150 0.000000 46 H 3.490864 6.387424 6.050871 4.763302 4.411450 47 H 4.893562 6.870302 5.983398 4.909271 4.829047 48 H 3.557912 5.131752 4.545143 4.417892 4.744955 46 47 48 46 H 0.000000 47 H 1.773207 0.000000 48 H 1.772467 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299202 0.0724512 0.0654873 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4545528690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000020 -0.000037 0.000039 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2741. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3133 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2741. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2251 199. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000538 0.000000440 0.000000099 2 9 -0.000000713 0.000001389 0.000001000 3 9 -0.000001696 0.000000798 0.000000993 4 8 -0.000000958 0.000001667 -0.000001450 5 7 0.000001497 -0.000002571 0.000003084 6 7 0.000001094 -0.000005095 -0.000004856 7 7 0.000002862 -0.000004687 -0.000002879 8 7 0.000001422 -0.000000893 0.000000629 9 7 0.000000342 -0.000002771 -0.000000149 10 6 -0.000001698 0.000006241 0.000004850 11 6 0.000000721 0.000003034 0.000000842 12 6 0.000000550 0.000004495 0.000001400 13 6 0.000001743 -0.000003239 0.000001232 14 6 -0.000000286 0.000001517 -0.000000794 15 6 -0.000000885 -0.000000217 -0.000000809 16 6 -0.000002720 0.000001114 0.000000118 17 6 0.000000865 -0.000000379 0.000000821 18 6 -0.000001063 0.000000450 -0.000000180 19 6 -0.000001676 -0.000000647 -0.000002442 20 6 -0.000000295 -0.000000580 -0.000000913 21 6 -0.000000040 -0.000000593 0.000000666 22 6 -0.000001278 -0.000000728 0.000000145 23 6 0.000000671 -0.000001956 -0.000000829 24 6 0.000000124 -0.000001490 -0.000000772 25 6 -0.000000954 -0.000000530 -0.000000695 26 6 0.000000931 0.000000772 -0.000000153 27 6 -0.000001490 0.000000625 0.000000995 28 6 0.000002006 0.000000339 -0.000002805 29 6 -0.000000417 0.000000646 0.000001737 30 6 -0.000000705 0.000001359 0.000000913 31 6 0.000001220 0.000000705 -0.000001300 32 1 0.000000833 -0.000001739 0.000000267 33 1 0.000000876 -0.000000244 0.000000710 34 1 -0.000000357 0.000000009 0.000000182 35 1 0.000000436 0.000000522 0.000000560 36 1 -0.000000308 0.000000223 -0.000000062 37 1 0.000000155 -0.000000502 -0.000000360 38 1 -0.000000059 -0.000001231 -0.000000663 39 1 -0.000000703 -0.000001257 -0.000000983 40 1 -0.000000437 -0.000000687 -0.000000546 41 1 -0.000000148 -0.000000148 0.000000242 42 1 0.000000198 0.000001099 0.000000146 43 1 0.000000478 0.000001391 0.000000716 44 1 0.000000862 -0.000000029 0.000001390 45 1 0.000000367 -0.000000129 -0.000000062 46 1 -0.000000659 0.000000764 -0.000000092 47 1 -0.000000557 0.000001426 -0.000000022 48 1 -0.000000689 0.000001317 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006241 RMS 0.000001531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003688 RMS 0.000000618 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.56D-10 DEPred=-5.81D-10 R= 2.67D-01 Trust test= 2.67D-01 RLast= 3.64D-04 DXMaxT set to 1.01D-01 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00195 0.00280 0.00323 0.00356 0.00818 Eigenvalues --- 0.00963 0.01119 0.01303 0.01569 0.01640 Eigenvalues --- 0.01813 0.01883 0.02048 0.02117 0.02124 Eigenvalues --- 0.02176 0.02183 0.02212 0.02213 0.02223 Eigenvalues --- 0.02236 0.02239 0.02244 0.02253 0.02264 Eigenvalues --- 0.02274 0.02296 0.02299 0.02318 0.02350 Eigenvalues --- 0.02426 0.02506 0.02533 0.03154 0.04374 Eigenvalues --- 0.04604 0.04898 0.05087 0.05402 0.05530 Eigenvalues --- 0.05608 0.05954 0.06000 0.06739 0.06897 Eigenvalues --- 0.07223 0.08403 0.08578 0.09559 0.12668 Eigenvalues --- 0.15235 0.15693 0.15954 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16024 Eigenvalues --- 0.16036 0.16102 0.16185 0.16913 0.17299 Eigenvalues --- 0.18691 0.19338 0.20588 0.22022 0.22277 Eigenvalues --- 0.22320 0.23001 0.23271 0.23414 0.23670 Eigenvalues --- 0.23928 0.24153 0.24602 0.24884 0.24991 Eigenvalues --- 0.24998 0.25125 0.25456 0.25830 0.25849 Eigenvalues --- 0.27653 0.29053 0.29518 0.30073 0.30293 Eigenvalues --- 0.30882 0.32854 0.33985 0.34556 0.34681 Eigenvalues --- 0.34704 0.34902 0.35030 0.35068 0.35465 Eigenvalues --- 0.35534 0.35560 0.35573 0.35592 0.35632 Eigenvalues --- 0.35753 0.35913 0.36037 0.36149 0.36328 Eigenvalues --- 0.38252 0.40224 0.40538 0.42263 0.42808 Eigenvalues --- 0.43337 0.43767 0.46047 0.46263 0.46939 Eigenvalues --- 0.47037 0.47172 0.47249 0.47377 0.48067 Eigenvalues --- 0.48424 0.48600 0.49534 0.51562 0.52516 Eigenvalues --- 0.52653 0.53613 0.54019 0.56100 0.60489 Eigenvalues --- 0.65442 0.66576 1.30861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.77097075D-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: 0.94503 0.05497 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 -0.00000 -0.00000 -0.00000 3.27790 R2 3.24730 0.00000 -0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 -0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 -0.00000 -0.00000 -0.00000 2.54415 R5 2.65925 -0.00000 -0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55585 -0.00000 -0.00000 -0.00000 -0.00000 2.55585 R8 2.53899 0.00000 -0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 -0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 0.00000 -0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 -0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 -0.00000 0.00000 0.00000 2.93232 R19 2.05917 -0.00000 0.00000 -0.00000 -0.00000 2.05917 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88270 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 -0.00000 0.00000 0.00000 2.90101 R24 2.84769 0.00000 -0.00000 0.00000 0.00000 2.84770 R25 2.06307 -0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70983 -0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 -0.00000 0.00000 0.00000 2.64393 R34 2.64246 -0.00000 -0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64229 0.00000 -0.00000 0.00000 0.00000 2.64230 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 0.00000 -0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 -0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 0.00000 -0.00000 0.00000 0.00000 1.56249 A2 1.86281 -0.00000 0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 0.00000 -0.00000 0.00000 0.00000 2.11318 A5 2.25997 -0.00000 0.00000 -0.00000 -0.00000 2.25997 A6 1.79151 -0.00000 -0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 -0.00000 -0.00000 0.00000 0.00000 1.78797 A8 1.96045 -0.00000 -0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15214 0.00000 -0.00000 0.00000 0.00000 2.15214 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 0.00000 -0.00000 2.14577 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96771 -0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 0.00000 -0.00000 0.00000 0.00000 1.85714 A18 1.92678 0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91598 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 -0.00000 -0.00000 -0.00000 1.91525 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86985 -0.00000 -0.00000 0.00000 0.00000 1.86985 A24 1.91185 0.00000 0.00000 0.00000 0.00000 1.91185 A25 1.91406 0.00000 -0.00000 -0.00000 -0.00000 1.91406 A26 1.92793 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 -0.00000 -0.00000 -0.00000 -0.00000 1.94766 A28 1.93271 0.00000 -0.00000 0.00001 0.00001 1.93272 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90145 0.00000 -0.00000 -0.00000 -0.00000 1.90145 A32 1.89020 -0.00000 -0.00000 0.00000 0.00000 1.89020 A33 1.92383 -0.00000 0.00000 -0.00000 -0.00000 1.92382 A34 1.92587 -0.00000 -0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 -0.00000 -0.00000 -0.00000 -0.00000 1.93359 A36 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.817774D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978031 7.926491 6.673616 2 9 0 -1.989420 10.819141 2.821698 3 9 0 2.367594 9.376298 -0.054881 4 8 0 1.084495 8.418463 4.469854 5 7 0 1.125840 11.197441 5.089305 6 7 0 2.143069 10.918462 5.935864 7 7 0 2.702395 12.622727 4.566896 8 7 0 -0.492322 7.381515 6.489976 9 7 0 3.769252 4.254645 11.990153 10 6 0 3.060253 11.796412 5.583925 11 6 0 1.480518 12.212805 4.284046 12 6 0 -0.101851 10.427956 5.115855 13 6 0 -0.055087 9.191367 4.179650 14 6 0 -1.351158 8.339213 4.373846 15 6 0 -1.368839 7.117854 3.443977 16 6 0 -1.478304 7.879561 5.803324 17 6 0 -2.193827 7.228765 8.034164 18 6 0 -0.874517 7.012784 7.765498 19 6 0 2.985366 4.722481 11.278658 20 6 0 0.121030 6.429867 8.682285 21 6 0 -0.114476 6.371370 10.060190 22 6 0 0.818195 5.810040 10.914167 23 6 0 2.013881 5.301861 10.397279 24 6 0 2.264425 5.361931 9.023811 25 6 0 1.322506 5.922437 8.178011 26 6 0 0.069762 9.649392 2.729939 27 6 0 1.178937 9.295027 1.966160 28 6 0 1.283351 9.734478 0.658326 29 6 0 0.320499 10.524925 0.057865 30 6 0 -0.791307 10.885697 0.808369 31 6 0 -0.893042 10.445724 2.114679 32 1 0 4.018705 11.847783 6.081336 33 1 0 0.825683 12.618018 3.526284 34 1 0 0.912959 7.973633 5.322944 35 1 0 -2.207694 8.974680 4.140621 36 1 0 -2.744086 7.003011 8.934787 37 1 0 -1.027572 6.782135 10.475296 38 1 0 0.628847 5.770798 11.980414 39 1 0 3.191714 4.967761 8.624670 40 1 0 1.511293 5.963656 7.112569 41 1 0 1.954002 8.677642 2.398874 42 1 0 0.440843 10.847466 -0.969075 43 1 0 -1.579821 11.502619 0.394556 44 1 0 -0.929743 11.081076 4.841275 45 1 0 -0.240102 10.104686 6.146834 46 1 0 -0.486658 6.499195 3.616902 47 1 0 -2.259773 6.513948 3.627458 48 1 0 -1.377148 7.427774 2.397718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917525 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647873 4.234221 4.799689 0.000000 5 N 5.481872 3.871692 5.596531 2.847480 0.000000 6 N 5.976775 5.175458 6.190129 3.085410 1.352497 7 N 7.665517 5.320880 5.657934 4.505869 2.188579 8 N 2.551367 5.245459 7.415756 2.764509 4.375113 9 N 9.342047 12.661574 13.163541 9.005565 10.139612 10 C 7.254282 5.838164 6.175181 4.068822 2.084555 11 C 6.630324 4.015126 5.259179 3.819475 1.343579 12 C 4.117810 2.996515 5.825860 2.421320 1.449150 13 C 4.045168 2.869726 4.882093 1.407212 2.499278 14 C 2.847104 2.994425 5.875226 2.438832 3.849268 15 C 3.697832 3.804192 5.594954 2.960212 5.057030 16 C 1.734587 4.218111 7.165872 2.938791 4.277817 17 C 1.718397 6.332644 9.531584 4.986690 5.953383 18 C 2.540047 6.338180 8.789529 4.083495 5.354885 19 C 8.187441 11.551533 12.267386 7.977055 9.148280 20 C 3.984823 7.620119 9.490341 4.756822 6.053834 21 C 4.699706 8.700221 10.839969 6.072889 7.038398 22 C 6.072312 9.922794 11.637819 6.957295 7.940261 23 C 6.758220 10.190988 11.223805 6.761016 7.982548 24 C 6.291560 9.292069 9.927156 5.610093 7.129508 25 C 4.977355 7.977259 8.988986 4.476296 6.115918 26 C 5.273521 2.370013 3.620750 2.360545 3.013032 27 C 6.427552 3.618474 2.346085 2.654386 3.657325 28 C 7.590251 4.070344 1.346306 4.037225 4.668902 29 C 7.835836 3.614009 2.350033 4.948386 5.139674 30 C 6.923857 2.343800 3.605848 4.797119 4.700963 31 C 5.610492 1.356968 4.059853 3.683379 3.672787 32 H 8.042490 6.912374 6.818179 4.792358 3.126617 33 H 6.810607 3.414266 5.070599 4.312026 2.133347 34 H 4.119022 4.772520 5.744948 0.977272 3.239265 35 H 2.847487 2.277990 6.220675 3.355038 4.117416 36 H 2.453658 7.245842 10.610178 6.049558 6.881664 37 H 4.423417 8.706328 11.364043 6.572955 7.289788 38 H 6.768950 10.780685 12.683501 7.976607 8.785376 39 H 7.115227 9.734335 9.769799 5.797432 7.454901 40 H 4.919292 7.364937 7.984467 3.632104 5.624471 41 H 6.569825 4.507258 2.584588 2.261012 3.778049 42 H 8.867442 4.502992 2.590841 5.991351 6.107018 43 H 7.360047 2.554591 4.506142 5.763562 5.427191 44 H 4.183822 2.295696 6.144188 3.359258 2.073760 45 H 3.538119 3.824538 6.766971 2.722162 2.044084 46 H 4.193760 4.642475 5.468680 2.622907 5.180891 47 H 3.433693 4.388283 6.570023 3.939662 5.961080 48 H 4.592913 3.472176 4.882119 3.366735 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445483 6.432321 0.000000 9 N 9.149062 11.236891 7.628255 0.000000 10 C 1.317530 1.358384 5.738732 9.920720 0.000000 11 C 2.200637 1.319478 5.665650 11.311706 2.087733 12 C 2.439811 3.603078 3.364740 10.017543 3.477163 13 C 3.301369 4.419038 2.967212 10.000037 4.296928 14 C 4.615414 5.900597 2.476447 10.045418 5.733852 15 C 5.743485 6.938265 3.180552 10.374732 6.788604 16 C 4.729358 6.442408 1.300654 8.885589 5.999030 17 C 6.068393 8.067823 2.302816 7.749422 7.380544 18 C 5.263811 7.382196 1.381663 6.857085 6.566946 19 C 8.224663 10.370232 6.488162 1.157399 9.081635 20 C 5.637283 7.870921 2.467398 5.383595 6.858475 21 C 6.540842 8.785813 3.729556 4.825828 7.716667 22 C 7.254981 9.500040 4.874469 3.505101 8.323158 23 C 7.174059 9.384163 5.086554 2.591377 8.151226 24 C 6.358080 8.530831 4.254256 3.505677 7.339531 25 C 5.537220 7.735511 2.876104 4.827061 6.652265 26 C 4.023319 4.375601 4.426860 11.337596 4.658108 27 C 4.395866 4.489804 5.188406 11.515017 4.783774 28 C 5.476618 5.062864 6.534340 12.830377 5.627653 29 C 6.166645 5.514124 7.205121 13.913655 6.297641 30 C 5.907863 5.417541 6.682017 13.776859 6.202407 31 C 4.903357 4.866197 5.356601 12.553542 5.430338 32 H 2.098287 2.150986 6.361124 9.624556 1.081058 33 H 3.229563 2.145912 6.159673 12.257556 3.146780 34 H 3.249747 5.038627 1.920256 8.151132 4.392337 35 H 5.092183 6.131797 3.316647 10.936990 6.147892 36 H 6.943239 8.962356 3.345265 7.701451 8.239862 37 H 6.911484 9.106831 4.065529 5.629610 8.110414 38 H 8.082567 10.305765 5.830638 3.487256 9.117831 39 H 6.613635 8.677757 4.894410 3.488346 7.476222 40 H 5.131655 7.227891 2.532276 5.640028 6.225519 41 H 4.191338 4.563344 4.939794 10.716840 4.592936 42 H 7.112018 6.238040 8.277745 14.915937 7.120647 43 H 6.701287 6.082798 7.437762 14.683446 6.967507 44 H 3.265998 3.955300 4.073856 10.944732 4.121081 45 H 2.527102 4.182705 2.756269 9.189248 3.751153 46 H 5.641185 6.969232 3.005508 9.657230 6.671602 47 H 6.641800 7.926086 3.474272 10.554063 7.748217 48 H 6.090592 6.952377 4.187080 11.338827 6.994816 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390881 1.551715 0.000000 14 C 4.799080 2.544443 1.563226 0.000000 15 C 5.897718 3.918827 2.562541 1.535150 0.000000 16 C 5.462585 2.976836 2.526400 1.506935 2.481673 17 C 7.239120 4.809128 4.825276 3.916773 4.665053 18 C 6.686323 4.391016 4.275043 3.672861 4.350970 19 C 10.358287 8.947820 8.922511 8.919788 9.277884 20 C 7.391555 5.362258 5.284943 4.937164 5.489345 21 C 8.368406 6.395506 6.522013 6.142988 6.775318 22 C 9.240810 7.469407 7.586152 7.340205 7.892859 23 C 9.242146 7.658108 7.620223 7.538617 7.942861 24 C 8.367459 6.821729 6.596257 6.599911 6.886103 25 C 7.399775 5.630745 5.345143 5.240320 5.575252 26 C 3.313090 2.515593 1.525463 2.537324 2.998018 27 C 3.738579 3.583926 2.536356 3.621037 3.662675 28 C 4.396229 4.719032 3.806062 4.763663 4.651955 29 C 4.696296 5.076520 4.348397 5.118541 5.091930 30 C 4.359213 4.386264 3.844257 4.417085 4.634287 31 C 3.669130 3.103765 2.557281 3.122674 3.614987 32 H 3.131435 4.463971 5.221947 6.637846 7.638948 33 H 1.080375 2.860669 3.597858 4.874953 5.922373 34 H 4.401365 2.663911 1.930572 2.482068 3.077252 35 H 4.910085 2.738187 2.163838 1.091727 2.153322 36 H 8.162023 5.770259 5.884806 4.952562 5.661580 37 H 8.608965 6.547716 6.810675 6.305307 7.047597 38 H 10.072680 8.327377 8.545173 8.269042 8.869953 39 H 8.617417 7.278260 6.938211 7.076290 7.229186 40 H 6.859545 5.149667 4.633970 4.619253 4.804779 41 H 4.034283 3.830419 2.733407 3.865117 3.816602 42 H 5.526333 6.123470 5.431204 6.168420 6.054749 43 H 4.999817 5.062605 4.689738 5.088632 5.345058 44 H 2.720418 1.089663 2.184896 2.813164 4.225207 45 H 3.297678 1.089281 2.176739 2.737668 4.183377 46 H 6.079491 4.222570 2.784013 2.169330 1.091277 47 H 6.848201 4.710776 3.511998 2.171237 1.091848 48 H 5.883963 4.244496 2.834324 2.176346 1.091228 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737621 6.605470 5.699690 0.000000 20 C 3.598319 2.533152 1.473568 4.226196 0.000000 21 C 4.717581 3.027145 2.500937 3.716519 1.399109 22 C 5.973067 4.402212 3.771734 2.451992 2.418992 23 C 6.320152 5.196352 4.265720 1.433977 2.792219 24 C 5.542383 4.933607 3.763193 2.452139 2.418939 25 C 4.161011 3.753902 2.487154 3.717392 1.398329 26 C 3.869691 6.254444 5.761964 10.288624 6.767451 27 C 4.877325 7.243317 6.561832 10.530621 7.377984 28 C 6.126864 8.530671 7.910494 11.866272 8.755305 29 C 6.576013 8.989319 8.553994 12.910309 9.549341 30 C 5.870128 8.219022 7.962916 12.723028 9.093148 31 C 4.531427 6.861572 6.611897 11.479375 7.764593 32 H 6.785365 7.984010 7.082177 8.879745 7.163143 33 H 5.739882 7.647383 7.230509 11.273998 8.085425 34 H 2.440851 4.190186 3.175590 7.094743 3.780944 35 H 2.120349 4.267094 4.331990 9.797991 5.703135 36 H 3.489499 1.079292 2.205135 6.597057 2.932770 37 H 4.820252 2.742035 2.723900 4.581619 2.158303 38 H 6.858820 5.066167 4.644152 2.672940 3.401456 39 H 6.184468 5.870680 4.631903 2.673274 3.401496 40 H 3.784508 4.022157 2.686834 4.590175 2.148067 41 H 4.899789 7.145643 6.290701 9.775355 6.920515 42 H 7.639174 10.054590 9.629524 13.928280 10.619144 43 H 6.510886 8.775332 8.659496 13.611571 9.864693 44 H 3.387647 5.160692 5.010502 9.858991 6.123008 45 H 2.569499 3.956005 3.547170 8.106009 4.479199 46 H 2.769335 4.791545 4.198221 8.597335 5.102176 47 H 2.685141 4.464791 4.392169 9.447840 5.588073 48 H 3.436932 5.698780 5.407211 10.257740 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784280 2.421947 1.397425 0.000000 25 C 2.410198 2.784513 2.405882 1.384469 0.000000 26 C 8.031934 9.070962 9.026004 7.925383 6.718709 27 C 8.702529 9.609479 9.366231 8.152176 7.069800 28 C 10.082632 10.990898 10.725157 9.490153 8.430827 29 C 10.839176 11.846397 11.706897 10.527276 9.387422 30 C 10.316659 11.422781 11.445327 10.360646 9.133114 31 C 8.963128 10.092020 10.174035 9.140604 7.882434 32 H 7.931302 8.369817 8.092947 7.334980 6.839244 33 H 9.088258 10.046364 10.106857 9.216484 8.167999 34 H 5.105327 5.995989 5.839459 4.726930 3.539285 35 H 6.797064 8.065474 8.393871 7.543033 6.170820 36 H 2.929224 4.246289 5.260327 5.271266 4.275222 37 H 1.083876 2.131767 3.383450 3.867950 3.396980 38 H 2.144872 1.083640 2.155118 3.403496 3.868129 39 H 3.868039 3.403648 2.154312 1.083766 2.145891 40 H 3.390844 3.867315 3.388199 2.140590 1.082823 41 H 8.263973 9.056677 8.681818 7.414856 6.433378 42 H 11.915893 12.912377 12.744497 11.544449 10.426045 43 H 11.040899 12.199104 12.305226 11.267223 10.007203 44 H 7.076939 8.229162 8.540107 7.772061 6.543545 45 H 5.409971 6.503187 6.798078 6.086327 4.904960 46 H 6.455294 7.444975 7.325287 6.172235 4.940591 47 H 6.782526 7.941378 8.097144 7.135554 5.821524 48 H 7.837335 8.942399 8.944919 7.837976 6.554843 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383636 0.000000 29 C 2.823014 2.427170 1.382911 0.000000 30 C 2.441786 2.784344 2.377398 1.389073 0.000000 31 C 1.392724 2.374712 2.713580 2.389443 1.382162 32 H 5.626627 5.613868 6.430961 7.190890 7.201806 33 H 3.165173 3.687959 4.092608 4.082424 3.605919 34 H 3.200442 3.617295 4.999643 5.880575 5.636136 35 H 2.762620 4.037348 4.989095 5.046179 4.094148 36 H 7.308981 8.318967 9.601091 10.029721 9.215599 37 H 8.331619 9.142686 10.508549 11.151173 10.504501 38 H 10.046261 10.630525 12.013692 12.839158 12.369059 39 H 8.149363 8.192207 9.477662 10.607361 10.582107 40 H 5.905092 6.139546 7.478523 8.484811 8.322944 41 H 2.145755 1.081264 2.143871 3.400164 3.865480 42 H 3.905865 3.401537 2.144061 1.083107 2.163091 43 H 3.407285 3.867060 3.375448 2.163438 1.083323 44 H 2.739794 3.987830 4.920180 4.975282 4.040009 45 H 3.460994 4.488569 5.708036 6.129145 5.423376 46 H 3.319646 3.649087 4.727912 5.433668 5.217477 47 H 4.007903 4.724304 5.633941 5.957159 5.405169 48 H 2.671986 3.194754 3.927419 4.236657 3.850516 31 32 33 34 35 31 C 0.000000 32 H 6.467255 0.000000 33 H 3.108940 4.161363 0.000000 34 H 4.434618 5.022932 4.980553 0.000000 35 H 2.827848 7.126650 4.780450 3.484029 0.000000 36 H 7.860821 8.794846 8.574582 5.230821 5.211451 37 H 9.129069 8.392412 9.261796 5.633122 6.806472 38 H 11.022876 9.122500 10.880969 7.018198 8.931583 39 H 9.437865 7.381542 9.493054 5.012922 8.081813 40 H 7.130825 6.478697 7.590259 2.756949 5.632904 41 H 3.363412 5.279518 4.250966 3.182700 4.521242 42 H 3.383812 7.969318 4.846773 6.933348 6.052361 43 H 2.132491 7.987622 4.103448 6.554137 4.562643 44 H 2.799883 5.158753 2.678230 3.644689 2.561440 45 H 4.098891 4.602186 3.784180 2.559244 3.028733 46 H 4.242277 7.414791 6.258630 2.653955 3.060111 47 H 4.428918 8.595964 6.840318 3.882214 2.514210 48 H 3.069608 7.888014 5.750197 3.754931 2.473952 36 37 38 39 40 36 H 0.000000 37 H 2.316976 0.000000 38 H 4.708596 2.455994 0.000000 39 H 6.282685 4.951681 4.298159 0.000000 40 H 4.744364 4.292282 4.950941 2.470237 0.000000 41 H 8.221591 8.815403 10.100083 7.352257 5.457163 42 H 11.090991 12.233430 13.910326 11.583530 9.503180 43 H 9.723041 11.144922 13.113508 11.541521 9.239416 44 H 6.056342 7.087500 9.033026 8.286924 6.107816 45 H 4.864463 5.513170 7.319038 6.656203 4.598713 46 H 5.799113 6.885508 8.468958 6.399489 4.061810 47 H 5.351773 6.962983 8.869513 7.555232 5.164277 48 H 6.691951 8.110878 9.929635 8.105622 5.719839 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524242 0.000000 44 H 4.478594 5.974383 4.513714 0.000000 45 H 4.571405 7.186903 6.069412 1.770148 0.000000 46 H 3.490851 6.387402 6.050849 4.763302 4.411452 47 H 4.893556 6.870286 5.983380 4.909276 4.829050 48 H 3.557912 5.131732 4.545118 4.417891 4.744956 46 47 48 46 H 0.000000 47 H 1.773208 0.000000 48 H 1.772468 1.768154 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299198 0.0724513 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4540602014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000015 -0.000009 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3514 3436. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000047 0.000000745 -0.000000132 2 9 -0.000000282 0.000001330 0.000000657 3 9 -0.000001067 0.000000590 0.000000497 4 8 -0.000000702 0.000000894 -0.000000959 5 7 0.000001698 -0.000001868 0.000000964 6 7 -0.000000392 -0.000000267 -0.000000357 7 7 0.000000809 -0.000000392 0.000001174 8 7 0.000000695 -0.000000392 0.000000331 9 7 -0.000000067 -0.000002429 -0.000000662 10 6 0.000001536 -0.000000398 -0.000000166 11 6 0.000001240 0.000000884 -0.000000068 12 6 0.000000236 0.000001887 0.000000924 13 6 0.000000697 -0.000001330 0.000000449 14 6 -0.000000704 0.000000474 -0.000000281 15 6 -0.000000503 0.000000168 -0.000000511 16 6 -0.000001171 0.000001493 0.000000189 17 6 0.000000406 0.000000046 0.000000191 18 6 -0.000000383 0.000000133 -0.000000389 19 6 -0.000001054 -0.000001231 -0.000001649 20 6 -0.000000096 -0.000000609 -0.000000573 21 6 0.000000015 -0.000000651 0.000000207 22 6 -0.000000547 -0.000000959 -0.000000233 23 6 0.000000006 -0.000001541 -0.000000916 24 6 -0.000000025 -0.000001446 -0.000000544 25 6 -0.000000818 -0.000000667 -0.000000574 26 6 0.000000446 0.000000480 0.000000222 27 6 -0.000001029 0.000000685 0.000000680 28 6 0.000001111 0.000000457 -0.000001185 29 6 -0.000000285 0.000000715 0.000001047 30 6 -0.000000370 0.000001338 0.000000669 31 6 0.000000976 0.000000801 -0.000000094 32 1 0.000000906 -0.000001346 0.000000239 33 1 0.000000785 -0.000000144 0.000000702 34 1 -0.000000209 -0.000000088 0.000000130 35 1 0.000000159 0.000000597 0.000000676 36 1 -0.000000192 0.000000223 -0.000000047 37 1 0.000000052 -0.000000491 -0.000000274 38 1 -0.000000055 -0.000001248 -0.000000624 39 1 -0.000000720 -0.000001297 -0.000000956 40 1 -0.000000514 -0.000000626 -0.000000572 41 1 -0.000000129 -0.000000110 -0.000000019 42 1 0.000000037 0.000001113 0.000000251 43 1 0.000000420 0.000001408 0.000000633 44 1 0.000000853 0.000000230 0.000000943 45 1 0.000000472 -0.000000035 0.000000180 46 1 -0.000000851 0.000000591 -0.000000260 47 1 -0.000000726 0.000001162 -0.000000089 48 1 -0.000000710 0.000001121 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002429 RMS 0.000000785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001146 RMS 0.000000249 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -4.14D-10 DEPred=-3.82D-10 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.16D-04 DXMaxT set to 1.01D-01 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00206 0.00291 0.00355 0.00379 0.00820 Eigenvalues --- 0.00963 0.01109 0.01315 0.01489 0.01637 Eigenvalues --- 0.01813 0.01887 0.02051 0.02116 0.02125 Eigenvalues --- 0.02175 0.02184 0.02212 0.02213 0.02223 Eigenvalues --- 0.02237 0.02237 0.02244 0.02257 0.02264 Eigenvalues --- 0.02275 0.02296 0.02299 0.02312 0.02337 Eigenvalues --- 0.02454 0.02504 0.02534 0.03173 0.04369 Eigenvalues --- 0.04601 0.04917 0.05153 0.05399 0.05541 Eigenvalues --- 0.05612 0.05969 0.06579 0.06735 0.06924 Eigenvalues --- 0.07386 0.08371 0.08560 0.09563 0.12585 Eigenvalues --- 0.15363 0.15648 0.15962 0.15987 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16011 Eigenvalues --- 0.16040 0.16056 0.16206 0.16931 0.17289 Eigenvalues --- 0.18734 0.19343 0.20838 0.21992 0.22077 Eigenvalues --- 0.22302 0.22983 0.23209 0.23390 0.23672 Eigenvalues --- 0.23896 0.24126 0.24565 0.24841 0.24991 Eigenvalues --- 0.25000 0.25156 0.25566 0.25843 0.26022 Eigenvalues --- 0.27414 0.29052 0.29650 0.29925 0.30216 Eigenvalues --- 0.31331 0.32874 0.33965 0.34553 0.34702 Eigenvalues --- 0.34723 0.34821 0.34952 0.35069 0.35472 Eigenvalues --- 0.35532 0.35568 0.35578 0.35598 0.35639 Eigenvalues --- 0.35764 0.35930 0.36051 0.36187 0.36364 Eigenvalues --- 0.38101 0.40416 0.40655 0.42273 0.42780 Eigenvalues --- 0.43295 0.43641 0.45988 0.46111 0.46768 Eigenvalues --- 0.46989 0.47192 0.47253 0.47437 0.47640 Eigenvalues --- 0.48214 0.48587 0.49747 0.51153 0.52495 Eigenvalues --- 0.52707 0.53257 0.54013 0.55880 0.60132 Eigenvalues --- 0.65035 0.66637 1.30528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.26425756D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06080078D-03 Quartic linear search produced a step of 0.01271. Iteration 1 RMS(Cart)= 0.00001900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 -0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 -0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 -0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55585 -0.00000 -0.00000 -0.00000 -0.00000 2.55585 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 -0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 -0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 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-0.00000 -0.00000 2.64246 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.914845D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978028 7.926503 6.673624 2 9 0 -1.989423 10.819136 2.821686 3 9 0 2.367610 9.376295 -0.054867 4 8 0 1.084496 8.418464 4.469854 5 7 0 1.125841 11.197447 5.089292 6 7 0 2.143090 10.918467 5.935826 7 7 0 2.702361 12.622774 4.566888 8 7 0 -0.492321 7.381516 6.489980 9 7 0 3.769238 4.254612 11.990148 10 6 0 3.060253 11.796441 5.583890 11 6 0 1.480487 12.212836 4.284049 12 6 0 -0.101845 10.427956 5.115859 13 6 0 -0.055086 9.191366 4.179653 14 6 0 -1.351157 8.339212 4.373849 15 6 0 -1.368837 7.117849 3.443984 16 6 0 -1.478303 7.879567 5.803330 17 6 0 -2.193823 7.228775 8.034171 18 6 0 -0.874515 7.012788 7.765503 19 6 0 2.985356 4.722456 11.278654 20 6 0 0.121030 6.429865 8.682287 21 6 0 -0.114473 6.371371 10.060193 22 6 0 0.818195 5.810034 10.914168 23 6 0 2.013875 5.301844 10.397278 24 6 0 2.264417 5.361911 9.023808 25 6 0 1.322501 5.922425 8.178011 26 6 0 0.069765 9.649392 2.729941 27 6 0 1.178944 9.295028 1.966168 28 6 0 1.283363 9.734474 0.658333 29 6 0 0.320511 10.524917 0.057866 30 6 0 -0.791299 10.885689 0.808363 31 6 0 -0.893038 10.445720 2.114674 32 1 0 4.018712 11.847814 6.081285 33 1 0 0.825631 12.618052 3.526307 34 1 0 0.912963 7.973635 5.322946 35 1 0 -2.207694 8.974677 4.140623 36 1 0 -2.744083 7.003024 8.934794 37 1 0 -1.027565 6.782145 10.475301 38 1 0 0.628849 5.770793 11.980415 39 1 0 3.191702 4.967734 8.624666 40 1 0 1.511285 5.963641 7.112568 41 1 0 1.954007 8.677644 2.398889 42 1 0 0.440860 10.847455 -0.969074 43 1 0 -1.579812 11.502609 0.394544 44 1 0 -0.929745 11.081072 4.841292 45 1 0 -0.240082 10.104683 6.146839 46 1 0 -0.486655 6.499192 3.616911 47 1 0 -2.259771 6.513943 3.627469 48 1 0 -1.377148 7.427766 2.397724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917530 0.000000 3 F 8.714949 5.416648 0.000000 4 O 4.647874 4.234224 4.799679 0.000000 5 N 5.481873 3.871696 5.596513 2.847482 0.000000 6 N 5.976792 5.175461 6.190081 3.085402 1.352495 7 N 7.665515 5.320871 5.657941 4.505899 2.188579 8 N 2.551367 5.245467 7.415751 2.764511 4.375123 9 N 9.342045 12.661590 13.163532 9.005572 10.139641 10 C 7.254294 5.838161 6.175147 4.068835 2.084555 11 C 6.630316 4.015119 5.259196 3.819501 1.343580 12 C 4.117807 2.996532 5.825857 2.421318 1.449150 13 C 4.045165 2.869733 4.882091 1.407210 2.499278 14 C 2.847105 2.994431 5.875227 2.438832 3.849271 15 C 3.697836 3.804196 5.594960 2.960212 5.057033 16 C 1.734587 4.218117 7.165871 2.938793 4.277820 17 C 1.718397 6.332651 9.531582 4.986691 5.953389 18 C 2.540047 6.338188 8.789523 4.083497 5.354895 19 C 8.187439 11.551547 12.267376 7.977061 9.148305 20 C 3.984823 7.620129 9.490334 4.756825 6.053850 21 C 4.699706 8.700232 10.839961 6.072891 7.038412 22 C 6.072311 9.922806 11.637810 6.957299 7.940279 23 C 6.758219 10.191001 11.223796 6.761022 7.982571 24 C 6.291560 9.292081 9.927148 5.610101 7.129533 25 C 4.977354 7.977270 8.988979 4.476303 6.115939 26 C 5.273521 2.370015 3.620750 2.360542 3.013023 27 C 6.427551 3.618475 2.346085 2.654379 3.657311 28 C 7.590253 4.070345 1.346305 4.037217 4.668886 29 C 7.835839 3.614009 2.350033 4.948379 5.139660 30 C 6.923861 2.343800 3.605848 4.797115 4.700954 31 C 5.610496 1.356969 4.059852 3.683378 3.672781 32 H 8.042508 6.912370 6.818131 4.792367 3.126616 33 H 6.810585 3.414252 5.070650 4.312056 2.133347 34 H 4.119025 4.772527 5.744938 0.977272 3.239270 35 H 2.847486 2.277997 6.220679 3.355038 4.117419 36 H 2.453657 7.245849 10.610176 6.049560 6.881670 37 H 4.423416 8.706337 11.364034 6.572955 7.289798 38 H 6.768950 10.780698 12.683491 7.976610 8.785394 39 H 7.115226 9.734348 9.769791 5.797440 7.454929 40 H 4.919292 7.364948 7.984461 3.632113 5.624494 41 H 6.569821 4.507259 2.584588 2.261000 3.778033 42 H 8.867446 4.502992 2.590840 5.991344 6.107004 43 H 7.360054 2.554590 4.506142 5.763561 5.427185 44 H 4.183803 2.295722 6.144199 3.359257 2.073760 45 H 3.538124 3.824562 6.766961 2.722153 2.044085 46 H 4.193764 4.642479 5.468684 2.622905 5.180893 47 H 3.433698 4.388287 6.570031 3.939661 5.961083 48 H 4.592916 3.472177 4.882128 3.366733 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445503 6.432345 0.000000 9 N 9.149106 11.236955 7.628255 0.000000 10 C 1.317530 1.358384 5.738758 9.920786 0.000000 11 C 2.200637 1.319478 5.665665 11.311749 2.087733 12 C 2.439811 3.603077 3.364740 10.017550 3.477163 13 C 3.301363 4.419053 2.967211 10.000042 4.296933 14 C 4.615418 5.900608 2.476447 10.045417 5.733862 15 C 5.743483 6.938283 3.180549 10.374722 6.788613 16 C 4.729372 6.442419 1.300655 8.885590 5.999046 17 C 6.068417 8.067831 2.302817 7.749419 7.380567 18 C 5.263837 7.382216 1.381663 6.857085 6.566976 19 C 8.224705 10.370290 6.488162 1.157399 9.081696 20 C 5.637315 7.870954 2.467398 5.383595 6.858516 21 C 6.540877 8.785841 3.729556 4.825827 7.716707 22 C 7.255020 9.500077 4.874469 3.505100 8.323206 23 C 7.174099 9.384214 5.086554 2.591376 8.151282 24 C 6.358118 8.530889 4.254256 3.505677 7.339589 25 C 5.537255 7.735561 2.876104 4.827061 6.652317 26 C 4.023298 4.375607 4.426860 11.337601 4.658096 27 C 4.395829 4.489815 5.188403 11.515016 4.783754 28 C 5.476577 5.062868 6.534338 12.830374 5.627624 29 C 6.166611 5.514117 7.205120 13.913655 6.297610 30 C 5.907841 5.417529 6.682019 13.776864 6.202384 31 C 4.903342 4.866190 5.356605 12.553550 5.430324 32 H 2.098286 2.150987 6.361154 9.624636 1.081058 33 H 3.229562 2.145913 6.159680 12.257592 3.146780 34 H 3.249748 5.038656 1.920260 8.151137 4.392356 35 H 5.092189 6.131799 3.316646 10.936991 6.147897 36 H 6.943267 8.962363 3.345266 7.701448 8.239886 37 H 6.911516 9.106846 4.065528 5.629610 8.110446 38 H 8.082607 10.305799 5.830638 3.487254 9.117878 39 H 6.613672 8.677825 4.894411 3.488347 7.476285 40 H 5.131686 7.227946 2.532277 5.640028 6.225570 41 H 4.191296 4.563365 4.939787 10.716834 4.592919 42 H 7.111981 6.238030 8.277744 14.915935 7.120613 43 H 6.701270 6.082781 7.437767 14.683454 6.967485 44 H 3.266000 3.955292 4.073846 10.944731 4.121078 45 H 2.527109 4.182702 2.756267 9.189246 3.751155 46 H 5.641180 6.969257 3.005504 9.657218 6.671612 47 H 6.641801 7.926101 3.474267 10.554048 7.748227 48 H 6.090585 6.952393 4.187077 11.338818 6.994819 11 12 13 14 15 11 C 0.000000 12 C 2.526159 0.000000 13 C 3.390895 1.551716 0.000000 14 C 4.799087 2.544447 1.563227 0.000000 15 C 5.897733 3.918832 2.562543 1.535151 0.000000 16 C 5.462589 2.976834 2.526399 1.506936 2.481674 17 C 7.239119 4.809124 4.825274 3.916773 4.665053 18 C 6.686333 4.391014 4.275042 3.672860 4.350967 19 C 10.358326 8.947825 8.922514 8.919787 9.277874 20 C 7.391575 5.362259 5.284943 4.937163 5.489339 21 C 8.368420 6.395505 6.522013 6.142987 6.775314 22 C 9.240832 7.469408 7.586153 7.340204 7.892853 23 C 9.242179 7.658112 7.620226 7.538616 7.942852 24 C 8.367499 6.821735 6.596261 6.599910 6.886094 25 C 7.399809 5.630750 5.345146 5.240320 5.575244 26 C 3.313100 2.515595 1.525464 2.537326 2.998024 27 C 3.738597 3.583922 2.536353 3.621039 3.662682 28 C 4.396243 4.719031 3.806062 4.763666 4.651962 29 C 4.696300 5.076523 4.348397 5.118544 5.091936 30 C 4.359211 4.386272 3.844260 4.417089 4.634293 31 C 3.669129 3.103774 2.557284 3.122678 3.614993 32 H 3.131435 4.463971 5.221949 6.637855 7.638954 33 H 1.080374 2.860665 3.597874 4.874957 5.922390 34 H 4.401387 2.663909 1.930571 2.482070 3.077252 35 H 4.910085 2.738194 2.163839 1.091726 2.153322 36 H 8.162020 5.770256 5.884804 4.952561 5.661579 37 H 8.608969 6.547711 6.810672 6.305306 7.047594 38 H 10.072699 8.327378 8.545173 8.269042 8.869947 39 H 8.617465 7.278269 6.938216 7.076289 7.229175 40 H 6.859585 5.149674 4.633975 4.619252 4.804769 41 H 4.034306 3.830411 2.733402 3.865115 3.816606 42 H 5.526336 6.123473 5.431205 6.168423 6.054755 43 H 4.999810 5.062616 4.689742 5.088637 5.345064 44 H 2.720410 1.089663 2.184899 2.813163 4.225211 45 H 3.297674 1.089281 2.176739 2.737676 4.183383 46 H 6.079511 4.222572 2.784014 2.169330 1.091277 47 H 6.848212 4.710780 3.511999 2.171237 1.091848 48 H 5.883978 4.244502 2.834326 2.176345 1.091228 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737621 6.605467 5.699689 0.000000 20 C 3.598319 2.533152 1.473568 4.226195 0.000000 21 C 4.717581 3.027145 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451992 2.418992 23 C 6.320152 5.196351 4.265720 1.433977 2.792219 24 C 5.542384 4.933606 3.763193 2.452139 2.418940 25 C 4.161011 3.753901 2.487154 3.717392 1.398328 26 C 3.869692 6.254444 5.761964 10.288628 6.767452 27 C 4.877325 7.243315 6.561828 10.530618 7.377980 28 C 6.126865 8.530671 7.910492 11.866268 8.755302 29 C 6.576014 8.989320 8.553993 12.910307 9.549340 30 C 5.870131 8.219026 7.962919 12.723032 9.093151 31 C 4.531430 6.861575 6.611900 11.479382 7.764597 32 H 6.785383 7.984039 7.082213 8.879819 7.163192 33 H 5.739877 7.647368 7.230509 11.274029 8.085435 34 H 2.440855 4.190189 3.175593 7.094747 3.780947 35 H 2.120347 4.267093 4.331989 9.797991 5.703134 36 H 3.489498 1.079292 2.205135 6.597055 2.932770 37 H 4.820251 2.742034 2.723900 4.581619 2.158303 38 H 6.858819 5.066166 4.644152 2.672940 3.401456 39 H 6.184469 5.870679 4.631903 2.673274 3.401496 40 H 3.784510 4.022157 2.686834 4.590174 2.148067 41 H 4.899786 7.145637 6.290694 9.775347 6.920507 42 H 7.639176 10.054592 9.629523 13.928277 10.619142 43 H 6.510891 8.775338 8.659501 13.611578 9.864699 44 H 3.387634 5.160674 5.010488 9.858987 6.122997 45 H 2.569501 3.956005 3.547167 8.106007 4.479196 46 H 2.769337 4.791545 4.198217 8.597322 5.102168 47 H 2.685143 4.464791 4.392164 9.447826 5.588065 48 H 3.436932 5.698780 5.407207 10.257731 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384469 0.000000 26 C 8.031934 9.070964 9.026006 7.925387 6.718712 27 C 8.702525 9.609475 9.366228 8.152174 7.069798 28 C 10.082628 10.990895 10.725153 9.490150 8.430825 29 C 10.839175 11.846396 11.706896 10.527275 9.387421 30 C 10.316662 11.422785 11.445331 10.360649 9.133118 31 C 8.963133 10.092026 10.174042 9.140611 7.882440 32 H 7.931353 8.369878 8.093015 7.335048 6.839302 33 H 9.088261 10.046375 10.106882 9.216518 8.168026 34 H 5.105330 5.995992 5.839462 4.726935 3.539291 35 H 6.797065 8.065474 8.393871 7.543033 6.170820 36 H 2.929225 4.246289 5.260326 5.271266 4.275221 37 H 1.083876 2.131767 3.383450 3.867950 3.396980 38 H 2.144872 1.083640 2.155119 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140590 1.082823 41 H 8.263963 9.056668 8.681811 7.414850 6.433373 42 H 11.915891 12.912375 12.744494 11.544447 10.426043 43 H 11.040905 12.199112 12.305232 11.267229 10.007208 44 H 7.076926 8.229152 8.540102 7.772059 6.543542 45 H 5.409967 6.503183 6.798075 6.086325 4.904958 46 H 6.455288 7.444967 7.325276 6.172223 4.940580 47 H 6.782520 7.941369 8.097132 7.135540 5.821511 48 H 7.837330 8.942393 8.944911 7.837968 6.554835 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441787 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626611 5.613839 6.430922 7.190850 7.201777 33 H 3.165197 3.688002 4.092654 4.082456 3.605934 34 H 3.200440 3.617289 4.999636 5.880570 5.636135 35 H 2.762623 4.037350 4.989100 5.046184 4.094154 36 H 7.308981 8.318964 9.601091 10.029722 9.215603 37 H 8.331617 9.142681 10.508545 11.151171 10.504503 38 H 10.046262 10.630521 12.013689 12.839157 12.369063 39 H 8.149367 8.192207 9.477659 10.607359 10.582111 40 H 5.905096 6.139545 7.478521 8.484810 8.322947 41 H 2.145753 1.081264 2.143872 3.400164 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739805 3.987839 4.920195 4.975301 4.040032 45 H 3.460995 4.488561 5.708032 6.129147 5.423387 46 H 3.319651 3.649091 4.727917 5.433671 5.217481 47 H 4.007909 4.724310 5.633950 5.957166 5.405177 48 H 2.671993 3.194763 3.927430 4.236665 3.850522 31 32 33 34 35 31 C 0.000000 32 H 6.467238 0.000000 33 H 3.108948 4.161364 0.000000 34 H 4.434619 5.022949 4.980576 0.000000 35 H 2.827854 7.126656 4.780442 3.484031 0.000000 36 H 7.860825 8.794880 8.574563 5.230824 5.211449 37 H 9.129073 8.392455 9.261785 5.633123 6.806471 38 H 11.022882 9.122560 10.880975 7.018201 8.931584 39 H 9.437871 7.381614 9.493098 5.012928 8.081813 40 H 7.130830 6.478752 7.590295 2.756958 5.632903 41 H 3.363411 5.279491 4.251014 3.182689 4.521242 42 H 3.383811 7.969273 4.846805 6.933342 6.052367 43 H 2.132491 7.987594 4.103451 6.554138 4.562651 44 H 2.799905 5.158750 2.678216 3.644684 2.561443 45 H 4.098903 4.602188 3.784171 2.559234 3.028748 46 H 4.242281 7.414798 6.258654 2.653953 3.060111 47 H 4.428925 8.595973 6.840328 3.882214 2.514210 48 H 3.069613 7.888013 5.750218 3.754930 2.473952 36 37 38 39 40 36 H 0.000000 37 H 2.316977 0.000000 38 H 4.708595 2.455994 0.000000 39 H 6.282685 4.951682 4.298160 0.000000 40 H 4.744363 4.292282 4.950942 2.470237 0.000000 41 H 8.221585 8.815392 10.100073 7.352252 5.457159 42 H 11.090993 12.233428 13.910324 11.583527 9.503178 43 H 9.723048 11.144928 13.113516 11.541526 9.239420 44 H 6.056324 7.087482 9.033015 8.286925 6.107816 45 H 4.864464 5.513165 7.319034 6.656201 4.598712 46 H 5.799113 6.885504 8.468950 6.399475 4.061797 47 H 5.351772 6.962979 8.869505 7.555216 5.164263 48 H 6.691950 8.110874 9.929630 8.105612 5.719830 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524242 0.000000 44 H 4.478596 5.974404 4.513740 0.000000 45 H 4.571389 7.186905 6.069428 1.770147 0.000000 46 H 3.490855 6.387405 6.050853 4.763304 4.411451 47 H 4.893561 6.870294 5.983388 4.909278 4.829056 48 H 3.557919 5.131740 4.545124 4.417900 4.744962 46 47 48 46 H 0.000000 47 H 1.773208 0.000000 48 H 1.772468 1.768154 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299196 0.0724511 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4530562427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000004 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1856. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2410 2207. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000069 0.000000774 0.000000107 2 9 0.000000559 0.000001052 0.000000862 3 9 -0.000000462 0.000000406 0.000000026 4 8 -0.000000184 -0.000000225 -0.000000077 5 7 0.000001392 -0.000000486 0.000000166 6 7 -0.000000057 0.000000027 0.000000323 7 7 0.000001322 -0.000000755 0.000000292 8 7 0.000000089 0.000000087 0.000000509 9 7 -0.000000454 -0.000002049 -0.000001085 10 6 0.000001202 -0.000000816 0.000000336 11 6 0.000000664 0.000000193 0.000000782 12 6 0.000000251 0.000000320 0.000000466 13 6 0.000000186 0.000000073 -0.000000006 14 6 -0.000000338 0.000000601 -0.000000043 15 6 -0.000000385 0.000000813 -0.000000103 16 6 -0.000000291 0.000000552 -0.000000053 17 6 0.000000077 -0.000000053 -0.000000047 18 6 -0.000000243 0.000000024 -0.000000309 19 6 -0.000000252 -0.000001890 -0.000000795 20 6 -0.000000117 -0.000000587 -0.000000325 21 6 -0.000000127 -0.000000653 -0.000000367 22 6 -0.000000217 -0.000001098 -0.000000402 23 6 -0.000000456 -0.000001247 -0.000000956 24 6 -0.000000228 -0.000001260 -0.000000689 25 6 -0.000000791 -0.000000651 -0.000000567 26 6 -0.000000337 0.000000556 0.000000326 27 6 -0.000000191 0.000000453 0.000000091 28 6 0.000000109 0.000000565 -0.000000128 29 6 -0.000000099 0.000000902 0.000000434 30 6 0.000000107 0.000001185 0.000000592 31 6 0.000000060 0.000000857 0.000000541 32 1 0.000001001 -0.000001094 0.000000236 33 1 0.000000891 0.000000071 0.000000599 34 1 -0.000000215 -0.000000028 -0.000000140 35 1 -0.000000055 0.000001010 0.000000311 36 1 -0.000000029 0.000000250 -0.000000030 37 1 0.000000065 -0.000000526 -0.000000233 38 1 -0.000000012 -0.000001260 -0.000000512 39 1 -0.000000662 -0.000001302 -0.000000898 40 1 -0.000000551 -0.000000592 -0.000000555 41 1 -0.000000260 0.000000038 -0.000000224 42 1 -0.000000062 0.000001115 0.000000370 43 1 0.000000374 0.000001410 0.000000696 44 1 0.000000590 0.000000557 0.000000466 45 1 0.000000515 -0.000000023 0.000000299 46 1 -0.000000815 0.000000522 -0.000000282 47 1 -0.000000833 0.000001054 -0.000000054 48 1 -0.000000664 0.000001126 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000688 RMS 0.000000160 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -4.00D-11 DEPred=-4.91D-11 R= 8.14D-01 Trust test= 8.14D-01 RLast= 8.70D-05 DXMaxT set to 1.01D-01 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00224 0.00315 0.00356 0.00487 0.00817 Eigenvalues --- 0.00945 0.01096 0.01268 0.01451 0.01641 Eigenvalues --- 0.01815 0.01889 0.02028 0.02123 0.02127 Eigenvalues --- 0.02177 0.02184 0.02213 0.02213 0.02224 Eigenvalues --- 0.02231 0.02238 0.02244 0.02258 0.02264 Eigenvalues --- 0.02276 0.02295 0.02300 0.02324 0.02436 Eigenvalues --- 0.02455 0.02525 0.02619 0.03245 0.04329 Eigenvalues --- 0.04648 0.05035 0.05283 0.05458 0.05559 Eigenvalues --- 0.05628 0.05992 0.06650 0.06738 0.06970 Eigenvalues --- 0.07061 0.08296 0.08547 0.09540 0.12853 Eigenvalues --- 0.15167 0.15521 0.15841 0.15963 0.15992 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16042 0.16046 0.16186 0.16951 0.17307 Eigenvalues --- 0.19173 0.19757 0.20362 0.21737 0.22040 Eigenvalues --- 0.22300 0.22948 0.23154 0.23331 0.23671 Eigenvalues --- 0.24088 0.24201 0.24599 0.24880 0.24994 Eigenvalues --- 0.25031 0.25162 0.25599 0.25834 0.25990 Eigenvalues --- 0.27051 0.29041 0.29641 0.30192 0.31033 Eigenvalues --- 0.32037 0.32876 0.33878 0.34572 0.34703 Eigenvalues --- 0.34728 0.34905 0.34951 0.35109 0.35478 Eigenvalues --- 0.35533 0.35564 0.35584 0.35602 0.35636 Eigenvalues --- 0.35787 0.35938 0.36047 0.36191 0.36355 Eigenvalues --- 0.38184 0.40520 0.40791 0.42252 0.42648 Eigenvalues --- 0.43150 0.43507 0.45338 0.46081 0.46633 Eigenvalues --- 0.47017 0.47218 0.47269 0.47488 0.47784 Eigenvalues --- 0.48300 0.48626 0.49889 0.50888 0.52508 Eigenvalues --- 0.52625 0.53129 0.54085 0.55695 0.59891 Eigenvalues --- 0.64596 0.66632 1.30273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.45349361D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24292350D-03 Quartic linear search produced a step of -0.25107. Iteration 1 RMS(Cart)= 0.00004161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 -0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 -0.00000 0.00000 0.00000 1.84678 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 -0.00000 -0.00000 2.73849 R10 2.48977 0.00000 -0.00000 0.00000 0.00000 2.48977 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 0.00000 -0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 -0.00000 0.00000 0.00000 2.18717 R16 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 -0.00000 0.00001 0.00001 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 -0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 -0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 -0.00000 -0.00000 0.00000 0.00000 2.64394 R34 2.64246 -0.00000 0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 -0.00000 0.00000 0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 -0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 -0.00000 -0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 -0.00000 0.00000 0.00000 2.61470 R46 2.04329 0.00000 -0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 -0.00000 -0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 -0.00000 0.00000 0.00000 2.11319 A5 2.25996 0.00000 0.00000 -0.00000 -0.00000 2.25996 A6 1.79151 0.00000 -0.00000 0.00000 0.00000 1.79151 A7 1.78797 -0.00000 -0.00000 0.00000 0.00000 1.78797 A8 1.96045 0.00000 0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 -0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 -0.00000 0.00000 0.00000 2.15215 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 0.00000 -0.00000 0.00000 0.00000 1.89735 A17 1.85714 -0.00000 -0.00000 0.00000 0.00000 1.85715 A18 1.92679 -0.00000 -0.00000 0.00000 0.00000 1.92679 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.09320 A58 2.09440 0.00000 -0.00000 0.00000 0.00000 2.09440 A59 2.09558 -0.00000 -0.00000 0.00000 0.00000 2.09558 A60 2.08963 -0.00000 0.00000 -0.00000 -0.00000 2.08963 A61 2.09410 0.00000 -0.00000 0.00000 0.00000 2.09410 A62 2.09944 0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10734 0.00000 -0.00000 0.00000 0.00000 2.10734 A64 2.08384 -0.00000 -0.00000 0.00000 0.00000 2.08384 A65 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A66 2.10600 0.00000 0.00000 -0.00000 -0.00000 2.10600 A67 2.13522 -0.00000 -0.00000 0.00000 0.00000 2.13523 A68 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 A69 2.09176 -0.00000 -0.00000 0.00000 0.00000 2.09176 A70 2.09064 0.00000 0.00000 -0.00000 -0.00000 2.09064 A71 2.10079 -0.00000 -0.00000 0.00000 0.00000 2.10079 A72 2.06804 0.00000 -0.00000 0.00000 0.00000 2.06804 A73 2.07461 0.00000 -0.00000 0.00000 0.00000 2.07462 A74 2.14053 -0.00000 0.00000 -0.00000 -0.00000 2.14053 A75 2.06137 0.00000 -0.00000 0.00000 0.00000 2.06137 A76 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A77 2.12217 -0.00000 -0.00000 -0.00000 -0.00000 2.12217 A78 2.07931 -0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12245 -0.00000 0.00000 -0.00000 -0.00000 2.12245 A80 2.08142 0.00000 -0.00000 0.00000 0.00000 2.08142 A81 2.07799 -0.00000 -0.00000 -0.00000 -0.00000 2.07799 A82 2.05365 0.00000 0.00000 -0.00000 -0.00000 2.05365 A83 2.15154 0.00000 -0.00000 0.00000 0.00000 2.15155 A84 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14188 -0.00000 -0.00000 0.00000 0.00000 3.14188 D1 0.00035 -0.00000 -0.00000 0.00000 0.00000 0.00035 D2 3.11346 -0.00000 0.00000 -0.00002 -0.00002 3.11344 D3 0.00683 0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11453 0.00000 -0.00000 0.00000 0.00000 -3.11453 D5 1.27074 0.00000 0.00000 -0.00002 -0.00001 1.27072 D6 -0.83673 -0.00000 0.00000 -0.00002 -0.00002 -0.83676 D7 -2.93554 -0.00000 0.00000 -0.00002 -0.00002 -2.93556 D8 0.00096 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D9 3.11820 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0.00000 0.00000 3.13791 D100 0.00427 -0.00000 -0.00000 0.00000 0.00000 0.00427 D101 -3.12672 0.00000 0.00000 -0.00000 -0.00000 -3.12672 D102 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 D103 0.00018 -0.00000 -0.00000 0.00000 0.00000 0.00018 D104 -3.14137 0.00000 -0.00000 0.00000 0.00000 -3.14137 D105 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D106 3.12677 -0.00000 -0.00000 0.00000 0.00000 3.12677 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14090 0.00000 -0.00000 0.00000 0.00000 3.14090 D110 -0.00037 0.00000 0.00000 -0.00000 0.00000 -0.00037 D111 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D112 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00022 D116 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D120 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D121 3.13817 -0.00000 -0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 -0.00000 0.00000 0.00000 -0.00386 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-6.113418D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978053 7.926435 6.673605 2 9 0 -1.989419 10.819157 2.821690 3 9 0 2.367587 9.376264 -0.054877 4 8 0 1.084483 8.418457 4.469848 5 7 0 1.125872 11.197426 5.089293 6 7 0 2.143105 10.918439 5.935840 7 7 0 2.702412 12.622737 4.566905 8 7 0 -0.492324 7.381540 6.489986 9 7 0 3.769262 4.254680 11.990160 10 6 0 3.060283 11.796405 5.583915 11 6 0 1.480537 12.212813 4.284054 12 6 0 -0.101831 10.427964 5.115857 13 6 0 -0.055092 9.191368 4.179653 14 6 0 -1.351171 8.339229 4.373854 15 6 0 -1.368874 7.117871 3.443980 16 6 0 -1.478314 7.879571 5.803332 17 6 0 -2.193843 7.228707 8.034150 18 6 0 -0.874524 7.012774 7.765497 19 6 0 2.985376 4.722510 11.278661 20 6 0 0.121028 6.429866 8.682284 21 6 0 -0.114495 6.371336 10.060186 22 6 0 0.818179 5.810014 10.914163 23 6 0 2.013888 5.301879 10.397281 24 6 0 2.264449 5.361985 9.023817 25 6 0 1.322525 5.922481 8.178016 26 6 0 0.069757 9.649392 2.729940 27 6 0 1.178928 9.295015 1.966163 28 6 0 1.283348 9.734457 0.658326 29 6 0 0.320502 10.524909 0.057863 30 6 0 -0.791302 10.885696 0.808364 31 6 0 -0.893040 10.445729 2.114675 32 1 0 4.018736 11.847764 6.081322 33 1 0 0.825694 12.618032 3.526302 34 1 0 0.912956 7.973644 5.322949 35 1 0 -2.207703 8.974704 4.140641 36 1 0 -2.744110 7.002916 8.934758 37 1 0 -1.027608 6.782067 10.475287 38 1 0 0.628818 5.770743 11.980407 39 1 0 3.191756 4.967852 8.624680 40 1 0 1.511326 5.963726 7.112577 41 1 0 1.953986 8.677623 2.398883 42 1 0 0.440851 10.847444 -0.969079 43 1 0 -1.579809 11.502624 0.394546 44 1 0 -0.929717 11.081094 4.841288 45 1 0 -0.240080 10.104694 6.146836 46 1 0 -0.486692 6.499209 3.616890 47 1 0 -2.259808 6.513970 3.627474 48 1 0 -1.377198 7.427796 2.397722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917569 0.000000 3 F 8.714949 5.416648 0.000000 4 O 4.647884 4.234224 4.799675 0.000000 5 N 5.481937 3.871711 5.596514 2.847472 0.000000 6 N 5.976843 5.175475 6.190104 3.085406 1.352494 7 N 7.665581 5.320898 5.657964 4.505895 2.188579 8 N 2.551368 5.245465 7.415743 2.764503 4.375098 9 N 9.342045 12.661580 13.163519 9.005563 10.139585 10 C 7.254350 5.838183 6.175182 4.068841 2.084555 11 C 6.630386 4.015144 5.259201 3.819492 1.343581 12 C 4.117873 2.996535 5.825855 2.421319 1.449149 13 C 4.045189 2.869735 4.882090 1.407208 2.499278 14 C 2.847104 2.994431 5.875224 2.438832 3.849271 15 C 3.697798 3.804187 5.594951 2.960217 5.057033 16 C 1.734586 4.218126 7.165867 2.938793 4.277826 17 C 1.718398 6.332681 9.531579 4.986699 5.953437 18 C 2.540047 6.338199 8.789517 4.083498 5.354901 19 C 8.187439 11.551538 12.267362 7.977052 9.148255 20 C 3.984823 7.620132 9.490325 4.756822 6.053835 21 C 4.699706 8.700246 10.839964 6.072902 7.038426 22 C 6.072310 9.922814 11.637811 6.957305 7.940277 23 C 6.758219 10.190996 11.223784 6.761014 7.982530 24 C 6.291560 9.292067 9.927122 5.610078 7.129461 25 C 4.977355 7.977258 8.988954 4.476279 6.115875 26 C 5.273541 2.370016 3.620749 2.360540 3.013027 27 C 6.427559 3.618475 2.346085 2.654375 3.657311 28 C 7.590262 4.070347 1.346304 4.037215 4.668892 29 C 7.835852 3.614009 2.350032 4.948375 5.139668 30 C 6.923884 2.343800 3.605849 4.797114 4.700967 31 C 5.610523 1.356970 4.059852 3.683377 3.672793 32 H 8.042555 6.912392 6.818178 4.792374 3.126616 33 H 6.810660 3.414277 5.070635 4.312039 2.133347 34 H 4.119035 4.772528 5.744938 0.977273 3.239243 35 H 2.847493 2.278000 6.220683 3.355037 4.117421 36 H 2.453656 7.245885 10.610173 6.049571 6.881735 37 H 4.423415 8.706361 11.364047 6.572975 7.289843 38 H 6.768949 10.780712 12.683500 7.976623 8.785409 39 H 7.115227 9.734323 9.769753 5.797405 7.454826 40 H 4.919294 7.364927 7.984423 3.632069 5.624400 41 H 6.569820 4.507258 2.584590 2.260994 3.778026 42 H 8.867458 4.502993 2.590839 5.991341 6.107013 43 H 7.360081 2.554591 4.506142 5.763559 5.427200 44 H 4.183891 2.295725 6.144191 3.359257 2.073761 45 H 3.538191 3.824557 6.766963 2.722160 2.044086 46 H 4.193729 4.642465 5.468659 2.622906 5.180886 47 H 3.433635 4.388283 6.570024 3.939663 5.961083 48 H 4.592880 3.472159 4.882129 3.366747 5.264980 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445472 6.432318 0.000000 9 N 9.149036 11.236870 7.628255 0.000000 10 C 1.317531 1.358383 5.738729 9.920697 0.000000 11 C 2.200636 1.319478 5.665644 11.311685 2.087733 12 C 2.439811 3.603076 3.364731 10.017526 3.477164 13 C 3.301370 4.419060 2.967202 10.000029 4.296944 14 C 4.615419 5.900614 2.476450 10.045421 5.733867 15 C 5.743491 6.938291 3.180569 10.374753 6.788625 16 C 4.729371 6.442425 1.300655 8.885591 5.999049 17 C 6.068455 8.067878 2.302817 7.749418 7.380606 18 C 5.263834 7.382218 1.381663 6.857084 6.566972 19 C 8.224639 10.370213 6.488161 1.157400 9.081615 20 C 5.637290 7.870929 2.467398 5.383595 6.858487 21 C 6.540882 8.785847 3.729557 4.825826 7.716708 22 C 7.255008 9.500063 4.874470 3.505100 8.323187 23 C 7.174044 9.384151 5.086555 2.591376 8.151214 24 C 6.358027 8.530791 4.254257 3.505677 7.339485 25 C 5.537175 7.735479 2.876104 4.827061 6.652228 26 C 4.023313 4.375625 4.426854 11.337589 4.658119 27 C 4.395848 4.489832 5.188395 11.515003 4.783782 28 C 5.476601 5.062894 6.534332 12.830362 5.627659 29 C 6.166633 5.514149 7.205114 13.913642 6.297646 30 C 5.907862 5.417562 6.682015 13.776853 6.202417 31 C 4.903360 4.866218 5.356601 12.553540 5.430351 32 H 2.098285 2.150988 6.361119 9.624527 1.081058 33 H 3.229560 2.145914 6.159662 12.257534 3.146780 34 H 3.249726 5.038632 1.920254 8.151127 4.392336 35 H 5.092188 6.131808 3.316643 10.936987 6.147902 36 H 6.943321 8.962429 3.345266 7.701448 8.239943 37 H 6.911554 9.106890 4.065528 5.629609 8.110485 38 H 8.082613 10.305805 5.830639 3.487253 9.117880 39 H 6.613548 8.677687 4.894410 3.488349 7.476140 40 H 5.131573 7.227832 2.532278 5.640028 6.225449 41 H 4.191311 4.563374 4.939776 10.716820 4.592941 42 H 7.112005 6.238064 8.277739 14.915922 7.120651 43 H 6.701291 6.082816 7.437765 14.683443 6.967518 44 H 3.265997 3.955289 4.073846 10.944711 4.121075 45 H 2.527108 4.182701 2.756255 9.189228 3.751155 46 H 5.641184 6.969254 3.005532 9.657261 6.671619 47 H 6.641803 7.926108 3.474285 10.554080 7.748235 48 H 6.090599 6.952408 4.187095 11.338853 6.994840 11 12 13 14 15 11 C 0.000000 12 C 2.526158 0.000000 13 C 3.390898 1.551719 0.000000 14 C 4.799093 2.544452 1.563226 0.000000 15 C 5.897737 3.918837 2.562543 1.535153 0.000000 16 C 5.462599 2.976849 2.526401 1.506937 2.481674 17 C 7.239171 4.809177 4.825291 3.916774 4.665031 18 C 6.686342 4.391032 4.275045 3.672862 4.350970 19 C 10.358268 8.947804 8.922502 8.919790 9.277902 20 C 7.391561 5.362261 5.284940 4.937166 5.489353 21 C 8.368434 6.395528 6.522023 6.142992 6.775321 22 C 9.240828 7.469419 7.586157 7.340208 7.892866 23 C 9.242133 7.658096 7.620216 7.538620 7.942877 24 C 8.367420 6.821699 6.596239 6.599913 6.886128 25 C 7.399743 5.630718 5.345125 5.240322 5.575275 26 C 3.313110 2.515595 1.525465 2.537325 2.998018 27 C 3.738601 3.583921 2.536353 3.621036 3.662675 28 C 4.396253 4.719032 3.806063 4.763665 4.651954 29 C 4.696317 5.076522 4.348397 5.118542 5.091924 30 C 4.359233 4.386273 3.844261 4.417088 4.634281 31 C 3.669150 3.103776 2.557287 3.122678 3.614984 32 H 3.131436 4.463970 5.221960 6.637859 7.638967 33 H 1.080374 2.860662 3.597871 4.874960 5.922387 34 H 4.401364 2.663900 1.930568 2.482077 3.077275 35 H 4.910095 2.738194 2.163839 1.091726 2.153323 36 H 8.162090 5.770320 5.884825 4.952561 5.661549 37 H 8.609017 6.547756 6.810692 6.305310 7.047589 38 H 10.072713 8.327400 8.545184 8.269046 8.869956 39 H 8.617353 7.278212 6.938182 7.076291 7.229218 40 H 6.859489 5.149620 4.633939 4.619255 4.804812 41 H 4.034302 3.830407 2.733399 3.865111 3.816602 42 H 5.526353 6.123473 5.431205 6.168421 6.054742 43 H 4.999836 5.062617 4.689744 5.088638 5.345053 44 H 2.720408 1.089662 2.184902 2.813173 4.225218 45 H 3.297673 1.089281 2.176739 2.737673 4.183386 46 H 6.079504 4.222575 2.784008 2.169330 1.091277 47 H 6.848218 4.710785 3.511998 2.171238 1.091847 48 H 5.883985 4.244505 2.834330 2.176346 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737621 6.605466 5.699689 0.000000 20 C 3.598319 2.533151 1.473568 4.226195 0.000000 21 C 4.717582 3.027144 2.500937 3.716517 1.399111 22 C 5.973068 4.402209 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433976 2.792219 24 C 5.542386 4.933606 3.763194 2.452138 2.418940 25 C 4.161012 3.753901 2.487154 3.717391 1.398328 26 C 3.869694 6.254458 5.761967 10.288617 6.767450 27 C 4.877323 7.243319 6.561826 10.530606 7.377974 28 C 6.126865 8.530675 7.910490 11.866256 8.755297 29 C 6.576015 8.989329 8.553993 12.910294 9.549335 30 C 5.870135 8.219043 7.962924 12.723021 9.093150 31 C 4.531435 6.861596 6.611907 11.479372 7.764598 32 H 6.785381 7.984069 7.082201 8.879719 7.163152 33 H 5.739889 7.647425 7.230521 11.273977 8.085425 34 H 2.440858 4.190195 3.175593 7.094737 3.780943 35 H 2.120346 4.267096 4.331988 9.797987 5.703132 36 H 3.489498 1.079292 2.205136 6.597055 2.932771 37 H 4.820250 2.742033 2.723899 4.581618 2.158303 38 H 6.858820 5.066164 4.644152 2.672939 3.401457 39 H 6.184470 5.870679 4.631904 2.673275 3.401496 40 H 3.784512 4.022158 2.686836 4.590173 2.148068 41 H 4.899779 7.145633 6.290686 9.775333 6.920496 42 H 7.639176 10.054600 9.629523 13.928264 10.619138 43 H 6.510897 8.775360 8.659509 13.611569 9.864700 44 H 3.387660 5.160743 5.010517 9.858971 6.123009 45 H 2.569511 3.956063 3.547189 8.105991 4.479202 46 H 2.769340 4.791525 4.198226 8.597362 5.102190 47 H 2.685137 4.464750 4.392158 9.447854 5.588073 48 H 3.436932 5.698759 5.407211 10.257762 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405698 1.398244 0.000000 24 C 2.784281 2.421949 1.397425 0.000000 25 C 2.410199 2.784514 2.405881 1.384470 0.000000 26 C 8.031944 9.070969 9.025998 7.925366 6.718693 27 C 8.702531 9.609478 9.366217 8.152150 7.069775 28 C 10.082635 10.990898 10.725143 9.490128 8.430803 29 C 10.839182 11.846399 11.706885 10.527253 9.387400 30 C 10.316673 11.422791 11.445323 10.360631 9.133101 31 C 8.963145 10.092033 10.174035 9.140593 7.882424 32 H 7.931345 8.369847 8.092931 7.334926 6.839201 33 H 9.088278 10.046375 10.106841 9.216447 8.167967 34 H 5.105336 5.995995 5.839454 4.726915 3.539269 35 H 6.797063 8.065472 8.393868 7.543030 6.170817 36 H 2.929225 4.246288 5.260327 5.271267 4.275222 37 H 1.083876 2.131767 3.383451 3.867951 3.396980 38 H 2.144871 1.083640 2.155119 3.403498 3.868130 39 H 3.868040 3.403651 2.154312 1.083766 2.145891 40 H 3.390846 3.867316 3.388198 2.140589 1.082823 41 H 8.263966 9.056668 8.681797 7.414822 6.433345 42 H 11.915899 12.912379 12.744484 11.544425 10.426023 43 H 11.040917 12.199119 12.305226 11.267213 10.007194 44 H 7.076957 8.229170 8.540094 7.772031 6.543519 45 H 5.409995 6.503199 6.798064 6.086294 4.904929 46 H 6.455303 7.444990 7.325312 6.172270 4.940622 47 H 6.782515 7.941373 8.097156 7.135580 5.821547 48 H 7.837339 8.942408 8.944938 7.838004 6.554867 26 27 28 29 30 26 C 0.000000 27 C 1.392551 0.000000 28 C 2.402420 1.383638 0.000000 29 C 2.823012 2.427169 1.382911 0.000000 30 C 2.441787 2.784344 2.377401 1.389074 0.000000 31 C 1.392725 2.374711 2.713582 2.389441 1.382161 32 H 5.626637 5.613873 6.430965 7.190893 7.201815 33 H 3.165194 3.687988 4.092644 4.082457 3.605947 34 H 3.200440 3.617288 4.999637 5.880569 5.636135 35 H 2.762627 4.037353 4.989106 5.046190 4.094161 36 H 7.308999 8.318970 9.601098 10.029734 9.215624 37 H 8.331637 9.142696 10.508561 11.151188 10.504524 38 H 10.046274 10.630531 12.013699 12.839167 12.369076 39 H 8.149335 8.192170 9.477624 10.607325 10.582080 40 H 5.905064 6.139508 7.478486 8.484778 8.322920 41 H 2.145752 1.081265 2.143874 3.400164 3.865481 42 H 3.905864 3.401535 2.144058 1.083107 2.163091 43 H 3.407286 3.867060 3.375450 2.163438 1.083323 44 H 2.739801 3.987832 4.920189 4.975293 4.040027 45 H 3.460994 4.488562 5.708034 6.129146 5.423384 46 H 3.319635 3.649071 4.727894 5.433645 5.217459 47 H 4.007907 4.724306 5.633945 5.957160 5.405171 48 H 2.671991 3.194766 3.927428 4.236654 3.850507 31 32 33 34 35 31 C 0.000000 32 H 6.467267 0.000000 33 H 3.108961 4.161365 0.000000 34 H 4.434619 5.022928 4.980551 0.000000 35 H 2.827860 7.126659 4.780454 3.484033 0.000000 36 H 7.860850 8.794927 8.574638 5.230833 5.211453 37 H 9.129095 8.392485 9.261836 5.633137 6.806470 38 H 11.022895 9.122551 10.880993 7.018209 8.931582 39 H 9.437842 7.381447 9.492995 5.012898 8.081809 40 H 7.130804 6.478619 7.590208 2.756917 5.632902 41 H 3.363410 5.279521 4.250992 3.182686 4.521242 42 H 3.383811 7.969320 4.846807 6.933341 6.052374 43 H 2.132491 7.987631 4.103471 6.554138 4.562658 44 H 2.799902 5.158746 2.678214 3.644679 2.561451 45 H 4.098901 4.602185 3.784170 2.559229 3.028735 46 H 4.242263 7.414807 6.258639 2.653980 3.060110 47 H 4.428921 8.595979 6.840331 3.882231 2.514213 48 H 3.069600 7.888037 5.750215 3.754958 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316977 0.000000 38 H 4.708595 2.455995 0.000000 39 H 6.282686 4.951683 4.298161 0.000000 40 H 4.744365 4.292283 4.950942 2.470235 0.000000 41 H 8.221582 8.815403 10.100080 7.352212 5.457115 42 H 11.091004 12.233445 13.910335 11.583492 9.503146 43 H 9.723075 11.144950 13.113530 11.541498 9.239397 44 H 6.056407 7.087536 9.033044 8.286877 6.107775 45 H 4.864535 5.513215 7.319062 6.656152 4.598663 46 H 5.799084 6.885507 8.468969 6.399531 4.061853 47 H 5.351718 6.962955 8.869501 7.555270 5.164317 48 H 6.691921 8.110871 9.929641 8.105657 5.719872 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948303 2.524242 0.000000 44 H 4.478588 5.974396 4.513737 0.000000 45 H 4.571390 7.186904 6.069425 1.770145 0.000000 46 H 3.490836 6.387378 6.050832 4.763307 4.411458 47 H 4.893556 6.870288 5.983384 4.909288 4.829056 48 H 3.557929 5.131729 4.545105 4.417900 4.744962 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768154 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299184 0.0724515 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521834332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000022 -0.000019 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2950 2791. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3106 1486. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000171 0.000000987 0.000000247 2 9 0.000001108 0.000000841 0.000000608 3 9 0.000000291 0.000000240 -0.000000529 4 8 0.000000261 -0.000000864 0.000000633 5 7 0.000000807 0.000002019 -0.000000446 6 7 0.000001161 -0.000000473 0.000000958 7 7 0.000000791 0.000000272 0.000000387 8 7 -0.000000888 0.000000522 0.000000223 9 7 -0.000000910 -0.000001803 -0.000001551 10 6 0.000000623 -0.000002237 0.000000375 11 6 0.000001085 -0.000001048 0.000000727 12 6 -0.000000265 -0.000002192 0.000000147 13 6 -0.000000284 0.000002230 -0.000000923 14 6 -0.000000211 0.000000181 0.000000809 15 6 -0.000000057 0.000001554 0.000000371 16 6 0.000000498 -0.000000375 -0.000000494 17 6 -0.000000612 0.000000200 -0.000000263 18 6 0.000000254 -0.000000212 -0.000000354 19 6 0.000000383 -0.000002297 -0.000000117 20 6 -0.000000025 -0.000000521 0.000000159 21 6 -0.000000178 -0.000000668 -0.000001004 22 6 0.000000654 -0.000001384 -0.000000771 23 6 -0.000001171 -0.000000916 -0.000000887 24 6 -0.000000552 -0.000001168 -0.000000518 25 6 -0.000000535 -0.000000704 -0.000000502 26 6 -0.000000853 0.000000531 0.000000562 27 6 0.000000514 0.000000360 -0.000000543 28 6 -0.000001095 0.000000601 0.000001468 29 6 0.000000094 0.000001120 -0.000000265 30 6 0.000000576 0.000001026 0.000000362 31 6 -0.000000477 0.000000977 0.000001517 32 1 0.000001073 -0.000000823 0.000000085 33 1 0.000000878 0.000000282 0.000000703 34 1 -0.000000117 -0.000000186 -0.000000299 35 1 -0.000000224 0.000001257 0.000000104 36 1 0.000000133 0.000000331 0.000000152 37 1 0.000000019 -0.000000455 -0.000000158 38 1 0.000000025 -0.000001217 -0.000000476 39 1 -0.000000717 -0.000001398 -0.000000851 40 1 -0.000000671 -0.000000586 -0.000000606 41 1 -0.000000314 0.000000190 -0.000000442 42 1 -0.000000195 0.000001124 0.000000496 43 1 0.000000273 0.000001399 0.000000676 44 1 0.000000522 0.000000835 0.000000156 45 1 0.000000741 0.000000128 0.000000536 46 1 -0.000000944 0.000000433 -0.000000383 47 1 -0.000001001 0.000000850 -0.000000070 48 1 -0.000000638 0.000001038 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002297 RMS 0.000000812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001086 RMS 0.000000269 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 DE= 5.50D-11 DEPred=-6.11D-11 R=-9.00D-01 Trust test=-9.00D-01 RLast= 1.55D-04 DXMaxT set to 5.05D-02 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00214 0.00264 0.00326 0.00397 0.00820 Eigenvalues --- 0.00939 0.01023 0.01363 0.01414 0.01641 Eigenvalues --- 0.01814 0.01892 0.02012 0.02121 0.02124 Eigenvalues --- 0.02176 0.02186 0.02212 0.02216 0.02224 Eigenvalues --- 0.02238 0.02242 0.02245 0.02261 0.02264 Eigenvalues --- 0.02274 0.02294 0.02298 0.02322 0.02365 Eigenvalues --- 0.02452 0.02501 0.02546 0.03220 0.04383 Eigenvalues --- 0.04625 0.04951 0.05171 0.05395 0.05504 Eigenvalues --- 0.05600 0.05965 0.06529 0.06744 0.07006 Eigenvalues --- 0.07313 0.08366 0.08569 0.09540 0.12739 Eigenvalues --- 0.14823 0.15677 0.15766 0.15963 0.15994 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16044 0.16065 0.16138 0.16983 0.17299 Eigenvalues --- 0.18808 0.19406 0.20552 0.22027 0.22232 Eigenvalues --- 0.22381 0.22968 0.23253 0.23429 0.23680 Eigenvalues --- 0.24044 0.24125 0.24573 0.24828 0.24982 Eigenvalues --- 0.24995 0.25177 0.25619 0.25843 0.26246 Eigenvalues --- 0.27237 0.29036 0.29613 0.30172 0.31200 Eigenvalues --- 0.31844 0.32904 0.33969 0.34568 0.34648 Eigenvalues --- 0.34708 0.34935 0.35024 0.35234 0.35486 Eigenvalues --- 0.35537 0.35572 0.35586 0.35609 0.35636 Eigenvalues --- 0.35837 0.35916 0.36043 0.36192 0.36307 Eigenvalues --- 0.38684 0.40611 0.40698 0.42292 0.42759 Eigenvalues --- 0.43249 0.43548 0.45755 0.46088 0.46808 Eigenvalues --- 0.47039 0.47232 0.47288 0.47451 0.47999 Eigenvalues --- 0.48424 0.48765 0.50032 0.50795 0.52134 Eigenvalues --- 0.52627 0.53206 0.54036 0.55719 0.59994 Eigenvalues --- 0.64481 0.66757 1.30474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-6.27229979D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.84574 0.15426 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 -0.00000 -0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 -0.00000 -0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R9 2.73849 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 -0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 0.00000 2.05844 R21 2.95407 -0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 -0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 -0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 0.00000 -0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11319 -0.00000 -0.00000 -0.00000 -0.00001 2.11318 A5 2.25996 0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 -0.00000 -0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 -0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.89735 -0.00000 -0.00000 -0.00000 -0.00000 1.89735 A17 1.85715 -0.00000 -0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 -0.00000 0.00000 0.00000 1.92679 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 0.00000 0.00000 -0.00000 0.00000 1.91525 A22 1.92452 -0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 0.00000 0.00000 0.00000 0.00000 1.86985 A24 1.91186 -0.00000 -0.00000 -0.00000 -0.00000 1.91186 A25 1.91406 -0.00000 0.00000 0.00000 0.00000 1.91406 A26 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A27 1.94766 0.00000 -0.00000 0.00000 0.00000 1.94766 A28 1.93272 -0.00000 -0.00000 -0.00000 -0.00000 1.93272 A29 1.88247 -0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90145 -0.00000 -0.00000 -0.00000 -0.00000 1.90145 A32 1.89019 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92382 0.00000 0.00000 0.00000 0.00000 1.92382 A34 1.92587 0.00000 0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89595 -0.00000 -0.00000 -0.00000 -0.00000 1.89594 A37 1.89557 -0.00000 -0.00000 -0.00000 -0.00000 1.89557 A38 1.88809 -0.00000 -0.00000 -0.00000 -0.00000 1.88809 A39 1.98331 -0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14199 -0.00000 0.00000 -0.00000 -0.00000 2.14199 A41 2.15751 0.00000 -0.00000 0.00000 0.00000 2.15751 A42 1.92821 0.00000 -0.00000 0.00000 0.00000 1.92821 A43 2.10941 0.00000 0.00000 0.00000 0.00000 2.10941 A44 2.24536 -0.00000 -0.00000 -0.00000 -0.00000 2.24536 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A47 2.20649 -0.00000 0.00000 -0.00000 -0.00000 2.20649 A48 2.11244 -0.00000 0.00000 0.00000 0.00000 2.11244 A49 2.09402 0.00000 -0.00000 -0.00000 -0.00000 2.09402 A50 2.07672 -0.00000 0.00000 0.00000 0.00000 2.07672 A51 2.10757 0.00000 -0.00000 -0.00000 -0.00000 2.10757 A52 2.09802 -0.00000 0.00000 -0.00000 -0.00000 2.09802 A53 2.07746 -0.00000 -0.00000 0.00000 0.00000 2.07746 A54 2.08948 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.594620D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978038 7.926467 6.673609 2 9 0 -1.989427 10.819144 2.821690 3 9 0 2.367591 9.376295 -0.054879 4 8 0 1.084488 8.418465 4.469847 5 7 0 1.125850 11.197428 5.089305 6 7 0 2.143065 10.918450 5.935878 7 7 0 2.702411 12.622718 4.566923 8 7 0 -0.492320 7.381524 6.489976 9 7 0 3.769259 4.254666 11.990157 10 6 0 3.060256 11.796401 5.583954 11 6 0 1.480539 12.212796 4.284053 12 6 0 -0.101850 10.427958 5.115852 13 6 0 -0.055094 9.191366 4.179647 14 6 0 -1.351165 8.339214 4.373844 15 6 0 -1.368851 7.117855 3.443972 16 6 0 -1.478307 7.879562 5.803323 17 6 0 -2.193829 7.228743 8.034155 18 6 0 -0.874516 7.012781 7.765494 19 6 0 2.985374 4.722498 11.278658 20 6 0 0.121034 6.429869 8.682282 21 6 0 -0.114469 6.371381 10.060188 22 6 0 0.818203 5.810056 10.914166 23 6 0 2.013888 5.301873 10.397278 24 6 0 2.264429 5.361934 9.023809 25 6 0 1.322508 5.922436 8.178008 26 6 0 0.069755 9.649394 2.729935 27 6 0 1.178931 9.295027 1.966159 28 6 0 1.283348 9.734477 0.658324 29 6 0 0.320497 10.524925 0.057863 30 6 0 -0.791309 10.885700 0.808364 31 6 0 -0.893046 10.445727 2.114674 32 1 0 4.018700 11.847767 6.081380 33 1 0 0.825713 12.618006 3.526282 34 1 0 0.912959 7.973642 5.322942 35 1 0 -2.207702 8.974681 4.140625 36 1 0 -2.744090 7.002975 8.934773 37 1 0 -1.027564 6.782150 10.475293 38 1 0 0.628858 5.770819 11.980414 39 1 0 3.191717 4.967763 8.624668 40 1 0 1.511292 5.963648 7.112565 41 1 0 1.953993 8.677640 2.398875 42 1 0 0.440844 10.847465 -0.969077 43 1 0 -1.579820 11.502623 0.394548 44 1 0 -0.929736 11.081086 4.841274 45 1 0 -0.240107 10.104687 6.146830 46 1 0 -0.486671 6.499194 3.616893 47 1 0 -2.259787 6.513952 3.627456 48 1 0 -1.377165 7.427780 2.397715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917541 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647875 4.234222 4.799681 0.000000 5 N 5.481888 3.871709 5.596524 2.847469 0.000000 6 N 5.976780 5.175474 6.190140 3.085411 1.352495 7 N 7.665533 5.320908 5.657952 4.505868 2.188579 8 N 2.551367 5.245463 7.415749 2.764506 4.375098 9 N 9.342046 12.661580 13.163535 9.005569 10.139591 10 C 7.254290 5.838187 6.175203 4.068826 2.084555 11 C 6.630347 4.015151 5.259176 3.819466 1.343580 12 C 4.117830 2.996524 5.825856 2.421319 1.449150 13 C 4.045172 2.869730 4.882091 1.407210 2.499278 14 C 2.847103 2.994431 5.875226 2.438832 3.849270 15 C 3.697822 3.804193 5.594955 2.960216 5.057032 16 C 1.734586 4.218118 7.165869 2.938791 4.277814 17 C 1.718398 6.332658 9.531580 4.986692 5.953392 18 C 2.540048 6.338188 8.789522 4.083495 5.354878 19 C 8.187440 11.551538 12.267377 7.977058 9.148259 20 C 3.984823 7.620126 9.490334 4.756823 6.053822 21 C 4.699706 8.700225 10.839960 6.072888 7.038381 22 C 6.072312 9.922798 11.637810 6.957295 7.940241 23 C 6.758220 10.190994 11.223797 6.761019 7.982529 24 C 6.291560 9.292078 9.927151 5.610099 7.129493 25 C 4.977354 7.977268 8.988981 4.476302 6.115906 26 C 5.273526 2.370014 3.620749 2.360542 3.013034 27 C 6.427552 3.618475 2.346085 2.654380 3.657320 28 C 7.590254 4.070346 1.346305 4.037219 4.668900 29 C 7.835842 3.614009 2.350033 4.948379 5.139676 30 C 6.923867 2.343800 3.605849 4.797115 4.700971 31 C 5.610503 1.356969 4.059852 3.683378 3.672796 32 H 8.042491 6.912397 6.818212 4.792364 3.126617 33 H 6.810633 3.414289 5.070581 4.312009 2.133346 34 H 4.119027 4.772524 5.744942 0.977272 3.239245 35 H 2.847486 2.277998 6.220680 3.355038 4.117423 36 H 2.453657 7.245857 10.610174 6.049561 6.881679 37 H 4.423416 8.706328 11.364031 6.572951 7.289770 38 H 6.768951 10.780688 12.683491 7.976606 8.785355 39 H 7.115226 9.734345 9.769795 5.797439 7.454887 40 H 4.919291 7.364950 7.984464 3.632114 5.624465 41 H 6.569820 4.507258 2.584588 2.261003 3.778038 42 H 8.867448 4.502993 2.590840 5.991345 6.107021 43 H 7.360062 2.554592 4.506142 5.763561 5.427204 44 H 4.183852 2.295708 6.144184 3.359257 2.073762 45 H 3.538136 3.824542 6.766967 2.722163 2.044084 46 H 4.193749 4.642477 5.468677 2.622913 5.180891 47 H 3.433676 4.388284 6.570025 3.939666 5.961082 48 H 4.592903 3.472171 4.882123 3.366738 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445462 6.432306 0.000000 9 N 9.149033 11.236853 7.628256 0.000000 10 C 1.317531 1.358383 5.738712 9.920680 0.000000 11 C 2.200636 1.319478 5.665638 11.311680 2.087734 12 C 2.439809 3.603078 3.364736 10.017539 3.477163 13 C 3.301374 4.419048 2.967207 10.000038 4.296939 14 C 4.615415 5.900607 2.476449 10.045421 5.733859 15 C 5.743490 6.938279 3.180561 10.374743 6.788615 16 C 4.729350 6.442408 1.300655 8.885591 5.999025 17 C 6.068390 8.067827 2.302816 7.749419 7.380542 18 C 5.263795 7.382185 1.381662 6.857085 6.566929 19 C 8.224633 10.370195 6.488162 1.157400 9.081595 20 C 5.637260 7.870900 2.467399 5.383595 6.858449 21 C 6.540813 8.785784 3.729555 4.825827 7.716631 22 C 7.254950 9.500005 4.874468 3.505100 8.323118 23 C 7.174031 9.384130 5.086555 2.591376 8.151189 24 C 6.358059 8.530806 4.254259 3.505677 7.339503 25 C 5.537203 7.735493 2.876107 4.827062 6.652244 26 C 4.023331 4.375621 4.426857 11.337597 4.658128 27 C 4.395877 4.489821 5.188400 11.515015 4.783795 28 C 5.476631 5.062886 6.534336 12.830374 5.627678 29 C 6.166659 5.514152 7.205118 13.913653 6.297667 30 C 5.907879 5.417571 6.682017 13.776860 6.202434 31 C 4.903371 4.866223 5.356602 12.553545 5.430361 32 H 2.098286 2.150987 6.361099 9.624503 1.081058 33 H 3.229561 2.145914 6.159662 12.257532 3.146781 34 H 3.249730 5.038612 1.920256 8.151134 4.392322 35 H 5.092186 6.131812 3.316645 10.936990 6.147901 36 H 6.943242 8.962366 3.345266 7.701447 8.239864 37 H 6.911451 9.106799 4.065525 5.629610 8.110375 38 H 8.082533 10.305726 5.830636 3.487253 9.117787 39 H 6.613618 8.677734 4.894414 3.488348 7.476197 40 H 5.131646 7.227882 2.532282 5.640029 6.225508 41 H 4.191345 4.563354 4.939784 10.716836 4.592953 42 H 7.112033 6.238069 8.277742 14.915934 7.120675 43 H 6.701304 6.082830 7.437766 14.683449 6.967535 44 H 3.265994 3.955299 4.073857 10.944729 4.121078 45 H 2.527097 4.182702 2.756262 9.189246 3.751148 46 H 5.641190 6.969243 3.005519 9.657246 6.671613 47 H 6.641801 7.926098 3.474283 10.554076 7.748226 48 H 6.090599 6.952394 4.187086 11.338839 6.994832 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390885 1.551717 0.000000 14 C 4.799088 2.544449 1.563227 0.000000 15 C 5.897727 3.918834 2.562543 1.535151 0.000000 16 C 5.462588 2.976840 2.526399 1.506936 2.481675 17 C 7.239132 4.809142 4.825279 3.916773 4.665047 18 C 6.686319 4.391019 4.275043 3.672861 4.350972 19 C 10.358262 8.947815 8.922510 8.919790 9.277894 20 C 7.391543 5.362258 5.284942 4.937165 5.489351 21 C 8.368388 6.395501 6.522010 6.142988 6.775324 22 C 9.240788 7.469402 7.586149 7.340205 7.892867 23 C 9.242123 7.658104 7.620223 7.538619 7.942870 24 C 8.367441 6.821730 6.596260 6.599916 6.886114 25 C 7.399763 5.630748 5.345146 5.240325 5.575261 26 C 3.313099 2.515594 1.525463 2.537325 2.998020 27 C 3.738579 3.583922 2.536354 3.621037 3.662677 28 C 4.396232 4.719030 3.806062 4.763665 4.651958 29 C 4.696306 5.076518 4.348396 5.118543 5.091931 30 C 4.359230 4.386267 3.844259 4.417089 4.634289 31 C 3.669148 3.103769 2.557283 3.122678 3.614990 32 H 3.131436 4.463970 5.221958 6.637852 7.638959 33 H 1.080374 2.860667 3.597855 4.874958 5.922376 34 H 4.401348 2.663905 1.930571 2.482073 3.077264 35 H 4.910100 2.738193 2.163839 1.091726 2.153322 36 H 8.162042 5.770278 5.884810 4.952560 5.661570 37 H 8.608946 6.547707 6.810667 6.305303 7.047599 38 H 10.072656 8.327370 8.545169 8.269041 8.869960 39 H 8.617400 7.278263 6.938215 7.076296 7.229198 40 H 6.859539 5.149675 4.633977 4.619260 4.804789 41 H 4.034276 3.830414 2.733403 3.865113 3.816602 42 H 5.526343 6.123469 5.431204 6.168422 6.054750 43 H 4.999839 5.062610 4.689741 5.088638 5.345062 44 H 2.720420 1.089663 2.184901 2.813176 4.225219 45 H 3.297678 1.089281 2.176739 2.737668 4.183380 46 H 6.079495 4.222577 2.784016 2.169331 1.091277 47 H 6.848210 4.710782 3.511999 2.171237 1.091848 48 H 5.883971 4.244499 2.834324 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431491 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717581 3.027147 2.500937 3.716518 1.399110 22 C 5.973067 4.402212 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542387 4.933604 3.763194 2.452139 2.418940 25 C 4.161014 3.753899 2.487154 3.717392 1.398328 26 C 3.869691 6.254447 5.761964 10.288624 6.767451 27 C 4.877323 7.243316 6.561827 10.530617 7.377980 28 C 6.126864 8.530671 7.910491 11.866268 8.755302 29 C 6.576014 8.989321 8.553993 12.910305 9.549339 30 C 5.870132 8.219030 7.962919 12.723028 9.093150 31 C 4.531431 6.861580 6.611901 11.479377 7.764596 32 H 6.785356 7.983999 7.082153 8.879692 7.163108 33 H 5.739885 7.647399 7.230508 11.273975 8.085415 34 H 2.440854 4.190189 3.175591 7.094744 3.780945 35 H 2.120346 4.267092 4.331988 9.797990 5.703133 36 H 3.489498 1.079292 2.205135 6.597055 2.932770 37 H 4.820248 2.742038 2.723899 4.581619 2.158302 38 H 6.858819 5.066168 4.644152 2.672939 3.401457 39 H 6.184472 5.870677 4.631904 2.673274 3.401496 40 H 3.784514 4.022153 2.686833 4.590174 2.148067 41 H 4.899783 7.145636 6.290692 9.775348 6.920507 42 H 7.639175 10.054594 9.629523 13.928276 10.619142 43 H 6.510893 8.775344 8.659503 13.611574 9.864698 44 H 3.387658 5.160715 5.010511 9.858988 6.123012 45 H 2.569498 3.956019 3.547173 8.106007 4.479200 46 H 2.769338 4.791538 4.198225 8.597348 5.102184 47 H 2.685144 4.464782 4.392171 9.447852 5.588080 48 H 3.436932 5.698773 5.407211 10.257750 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031931 9.070960 9.026003 7.925386 6.718713 27 C 8.702523 9.609474 9.366227 8.152175 7.069799 28 C 10.082627 10.990893 10.725153 9.490152 8.430827 29 C 10.839172 11.846393 11.706894 10.527276 9.387422 30 C 10.316658 11.422781 11.445328 10.360649 9.133119 31 C 8.963129 10.092021 10.174038 9.140610 7.882440 32 H 7.931255 8.369765 8.092898 7.334943 6.839214 33 H 9.088245 10.046346 10.106837 9.216468 8.167987 34 H 5.105326 5.995988 5.839459 4.726934 3.539291 35 H 6.797060 8.065471 8.393870 7.543036 6.170822 36 H 2.929228 4.246291 5.260326 5.271263 4.275217 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263963 9.056668 8.681811 7.414851 6.433374 42 H 11.915889 12.912373 12.744493 11.544448 10.426045 43 H 11.040902 12.199107 12.305229 11.267230 10.007210 44 H 7.076938 8.229160 8.540106 7.772065 6.543552 45 H 5.409967 6.503182 6.798076 6.086330 4.904965 46 H 6.455303 7.444986 7.325299 6.172249 4.940603 47 H 6.782534 7.941388 8.097155 7.135566 5.821534 48 H 7.837339 8.942405 8.944928 7.837988 6.554852 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823012 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626650 5.613895 6.430993 7.190923 7.201837 33 H 3.165169 3.687944 4.092596 4.082421 3.605929 34 H 3.200440 3.617291 4.999639 5.880571 5.636136 35 H 2.762624 4.037351 4.989102 5.046186 4.094157 36 H 7.308986 8.318965 9.601093 10.029724 9.215608 37 H 8.331612 9.142677 10.508541 11.151166 10.504497 38 H 10.046257 10.630519 12.013686 12.839152 12.369057 39 H 8.149367 8.192208 9.477662 10.607361 10.582112 40 H 5.905099 6.139548 7.478525 8.484814 8.322951 41 H 2.145753 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144059 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739795 3.987827 4.920179 4.975281 4.040012 45 H 3.460993 4.488566 5.708035 6.129143 5.423377 46 H 3.319648 3.649087 4.727912 5.433665 5.217477 47 H 4.007905 4.724306 5.633945 5.957161 5.405172 48 H 2.671987 3.194758 3.927424 4.236658 3.850516 31 32 33 34 35 31 C 0.000000 32 H 6.467281 0.000000 33 H 3.108950 4.161365 0.000000 34 H 4.434619 5.022918 4.980533 0.000000 35 H 2.827857 7.126657 4.780465 3.484032 0.000000 36 H 7.860831 8.794839 8.574605 5.230825 5.211449 37 H 9.129066 8.392362 9.261782 5.633117 6.806463 38 H 11.022875 9.122441 10.880950 7.018196 8.931579 39 H 9.437871 7.381509 9.493036 5.012928 8.081817 40 H 7.130834 6.478680 7.590252 2.756960 5.632909 41 H 3.363411 5.279542 4.250946 3.182692 4.521242 42 H 3.383811 7.969354 4.846771 6.933344 6.052369 43 H 2.132492 7.987653 4.103465 6.554138 4.562655 44 H 2.799888 5.158748 2.678232 3.644686 2.561455 45 H 4.098893 4.602178 3.784179 2.559239 3.028730 46 H 4.242278 7.414803 6.258627 2.653972 3.060111 47 H 4.428921 8.595971 6.840323 3.882227 2.514208 48 H 3.069607 7.888031 5.750198 3.754942 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316987 0.000000 38 H 4.708600 2.455996 0.000000 39 H 6.282680 4.951682 4.298160 0.000000 40 H 4.744357 4.292281 4.950942 2.470237 0.000000 41 H 8.221584 8.815389 10.100073 7.352254 5.457161 42 H 11.090995 12.233423 13.910320 11.583530 9.503182 43 H 9.723055 11.144922 13.113509 11.541527 9.239425 44 H 6.056370 7.087496 9.033021 8.286928 6.107827 45 H 4.864482 5.513161 7.319031 6.656207 4.598723 46 H 5.799103 6.885513 8.468968 6.399503 4.061821 47 H 5.351758 6.962987 8.869522 7.555245 5.164287 48 H 6.691941 8.110878 9.929641 8.105635 5.719850 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478589 5.974383 4.513720 0.000000 45 H 4.571400 7.186901 6.069415 1.770147 0.000000 46 H 3.490849 6.387399 6.050850 4.763313 4.411458 47 H 4.893556 6.870288 5.983385 4.909288 4.829051 48 H 3.557915 5.131734 4.545118 4.417898 4.744955 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299193 0.0724514 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4534179534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000003 0.000014 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1333 708. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000010 0.000000588 0.000000246 2 9 0.000000400 0.000001077 0.000000665 3 9 -0.000000312 0.000000400 -0.000000102 4 8 -0.000000070 -0.000000213 -0.000000085 5 7 0.000000922 -0.000000158 0.000000229 6 7 0.000000660 -0.000000663 0.000000193 7 7 0.000001096 -0.000000570 0.000000429 8 7 -0.000000296 0.000000147 -0.000000040 9 7 -0.000000629 -0.000001996 -0.000001270 10 6 0.000000821 -0.000000718 0.000000251 11 6 0.000000745 -0.000000078 0.000000867 12 6 0.000000406 0.000000023 0.000000403 13 6 -0.000000017 0.000000456 0.000000124 14 6 -0.000000017 0.000000695 0.000000222 15 6 -0.000000645 0.000001005 0.000000078 16 6 0.000000016 0.000000310 0.000000055 17 6 -0.000000209 0.000000182 0.000000067 18 6 -0.000000164 -0.000000015 -0.000000180 19 6 -0.000000178 -0.000001914 -0.000000673 20 6 -0.000000170 -0.000000548 -0.000000345 21 6 -0.000000127 -0.000000659 -0.000000342 22 6 -0.000000180 -0.000001098 -0.000000595 23 6 -0.000000407 -0.000001293 -0.000000853 24 6 -0.000000531 -0.000001109 -0.000000738 25 6 -0.000000480 -0.000000747 -0.000000598 26 6 -0.000000044 0.000000578 0.000000342 27 6 0.000000019 0.000000282 -0.000000002 28 6 -0.000000329 0.000000612 0.000000145 29 6 0.000000059 0.000000988 0.000000242 30 6 0.000000212 0.000001079 0.000000630 31 6 0.000000014 0.000001021 0.000000351 32 1 0.000001002 -0.000001085 0.000000174 33 1 0.000000933 0.000000218 0.000000596 34 1 -0.000000204 -0.000000114 -0.000000174 35 1 -0.000000071 0.000001051 0.000000273 36 1 -0.000000022 0.000000230 0.000000063 37 1 0.000000047 -0.000000518 -0.000000154 38 1 -0.000000056 -0.000001250 -0.000000472 39 1 -0.000000615 -0.000001334 -0.000000929 40 1 -0.000000514 -0.000000594 -0.000000583 41 1 -0.000000302 0.000000113 -0.000000173 42 1 -0.000000083 0.000001095 0.000000440 43 1 0.000000284 0.000001411 0.000000734 44 1 0.000000602 0.000000498 0.000000488 45 1 0.000000534 0.000000078 0.000000400 46 1 -0.000000721 0.000000532 -0.000000262 47 1 -0.000000764 0.000001007 -0.000000073 48 1 -0.000000622 0.000001001 -0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001996 RMS 0.000000618 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 0.000000058 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 20 DE= -5.82D-11 DEPred=-6.59D-11 R= 8.83D-01 Trust test= 8.83D-01 RLast= 1.26D-04 DXMaxT set to 5.05D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00243 0.00308 0.00397 0.00829 Eigenvalues --- 0.00940 0.01038 0.01369 0.01429 0.01639 Eigenvalues --- 0.01814 0.01894 0.02027 0.02119 0.02124 Eigenvalues --- 0.02176 0.02186 0.02213 0.02216 0.02223 Eigenvalues --- 0.02237 0.02241 0.02244 0.02262 0.02265 Eigenvalues --- 0.02274 0.02296 0.02299 0.02325 0.02376 Eigenvalues --- 0.02458 0.02510 0.02545 0.03199 0.04378 Eigenvalues --- 0.04629 0.04954 0.05173 0.05438 0.05511 Eigenvalues --- 0.05605 0.05963 0.06738 0.06880 0.07006 Eigenvalues --- 0.07404 0.08382 0.08565 0.09561 0.12735 Eigenvalues --- 0.15136 0.15712 0.15744 0.15967 0.15992 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16045 0.16063 0.16151 0.17040 0.17304 Eigenvalues --- 0.18728 0.19376 0.20505 0.22030 0.22190 Eigenvalues --- 0.22366 0.22979 0.23286 0.23319 0.23678 Eigenvalues --- 0.23973 0.24139 0.24565 0.24843 0.24985 Eigenvalues --- 0.24995 0.25133 0.25606 0.25843 0.26182 Eigenvalues --- 0.27483 0.29158 0.29594 0.30203 0.30993 Eigenvalues --- 0.31850 0.32917 0.34045 0.34561 0.34662 Eigenvalues --- 0.34705 0.34909 0.35013 0.35229 0.35482 Eigenvalues --- 0.35537 0.35567 0.35583 0.35598 0.35621 Eigenvalues --- 0.35815 0.35921 0.36075 0.36210 0.36362 Eigenvalues --- 0.38428 0.40543 0.40670 0.42288 0.42761 Eigenvalues --- 0.43263 0.43664 0.45792 0.46089 0.46803 Eigenvalues --- 0.47025 0.47163 0.47289 0.47431 0.47958 Eigenvalues --- 0.48379 0.48673 0.49556 0.50942 0.52053 Eigenvalues --- 0.52635 0.53141 0.54033 0.55743 0.60031 Eigenvalues --- 0.64572 0.66760 1.30727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-6.47405309D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54327 0.45673 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 0.00000 -0.00000 0.00000 2.56430 R4 2.54415 0.00000 -0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 -0.00000 0.00000 0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 -0.00000 -0.00000 0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 -0.00000 0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 -0.00000 0.00000 2.48977 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 0.00000 -0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 -0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 0.00000 2.93232 R19 2.05916 0.00000 -0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 -0.00000 0.00000 0.00000 2.05844 R21 2.95407 -0.00000 -0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 0.00000 2.84770 R25 2.06306 0.00000 -0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 0.00000 2.06222 R27 2.06329 0.00000 -0.00000 0.00000 -0.00000 2.06329 R28 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 0.00000 0.00000 2.78464 R32 2.70982 0.00000 -0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 0.00000 -0.00000 0.00000 2.64393 R34 2.64246 -0.00000 0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04823 0.00000 -0.00000 0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 -0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 -0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 0.00000 -0.00000 0.00000 0.00000 2.63154 R44 2.63187 0.00000 0.00000 -0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 -0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56249 0.00000 0.00000 -0.00000 0.00000 1.56249 A2 1.86281 -0.00000 -0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11318 0.00000 0.00000 -0.00000 0.00000 2.11318 A5 2.25997 -0.00000 -0.00000 0.00000 -0.00000 2.25997 A6 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 0.00000 -0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 -0.00000 0.00000 0.00000 2.00639 A10 2.12462 0.00000 -0.00000 0.00000 -0.00000 2.12462 A11 2.15215 -0.00000 0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 0.00000 -0.00000 0.00000 -0.00000 1.92917 A13 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 -0.00000 -0.00000 0.00000 0.00000 1.96770 A16 1.89735 0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 -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 0.000083 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.886839D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978045 7.926443 6.673599 2 9 0 -1.989419 10.819155 2.821701 3 9 0 2.367580 9.376288 -0.054888 4 8 0 1.084486 8.418452 4.469840 5 7 0 1.125862 11.197419 5.089304 6 7 0 2.143086 10.918431 5.935863 7 7 0 2.702416 12.622717 4.566923 8 7 0 -0.492321 7.381526 6.489976 9 7 0 3.769262 4.254695 11.990171 10 6 0 3.060272 11.796387 5.583940 11 6 0 1.480541 12.212797 4.284061 12 6 0 -0.101839 10.427951 5.115856 13 6 0 -0.055091 9.191362 4.179646 14 6 0 -1.351167 8.339216 4.373844 15 6 0 -1.368864 7.117862 3.443967 16 6 0 -1.478309 7.879557 5.803321 17 6 0 -2.193836 7.228720 8.034146 18 6 0 -0.874519 7.012773 7.765491 19 6 0 2.985376 4.722521 11.278670 20 6 0 0.121032 6.429869 8.682282 21 6 0 -0.114481 6.371367 10.060186 22 6 0 0.818193 5.810050 10.914168 23 6 0 2.013889 5.301887 10.397286 24 6 0 2.264440 5.361962 9.023819 25 6 0 1.322517 5.922456 8.178014 26 6 0 0.069756 9.649393 2.729936 27 6 0 1.178927 9.295022 1.966154 28 6 0 1.283342 9.734475 0.658320 29 6 0 0.320494 10.524930 0.057864 30 6 0 -0.791308 10.885709 0.808371 31 6 0 -0.893043 10.445733 2.114679 32 1 0 4.018721 11.847748 6.081357 33 1 0 0.825708 12.618016 3.526302 34 1 0 0.912957 7.973633 5.322938 35 1 0 -2.207701 8.974690 4.140629 36 1 0 -2.744100 7.002944 8.934761 37 1 0 -1.027586 6.782120 10.475287 38 1 0 0.628840 5.770802 11.980414 39 1 0 3.191737 4.967807 8.624683 40 1 0 1.511309 5.963678 7.112573 41 1 0 1.953987 8.677629 2.398866 42 1 0 0.440839 10.847472 -0.969075 43 1 0 -1.579817 11.502639 0.394559 44 1 0 -0.929725 11.081081 4.841283 45 1 0 -0.240091 10.104677 6.146833 46 1 0 -0.486686 6.499195 3.616881 47 1 0 -2.259802 6.513963 3.627451 48 1 0 -1.377179 7.427791 2.397710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917548 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647879 4.234222 4.799682 0.000000 5 N 5.481909 3.871703 5.596525 2.847474 0.000000 6 N 5.976807 5.175468 6.190129 3.085409 1.352495 7 N 7.665553 5.320898 5.657964 4.505881 2.188579 8 N 2.551367 5.245459 7.415751 2.764505 4.375093 9 N 9.342046 12.661571 13.163544 9.005569 10.139573 10 C 7.254315 5.838179 6.175199 4.068832 2.084555 11 C 6.630363 4.015142 5.259192 3.819480 1.343580 12 C 4.117847 2.996522 5.825858 2.421320 1.449150 13 C 4.045180 2.869730 4.882091 1.407210 2.499279 14 C 2.847102 2.994430 5.875225 2.438831 3.849270 15 C 3.697809 3.804191 5.594952 2.960216 5.057033 16 C 1.734587 4.218118 7.165869 2.938792 4.277819 17 C 1.718398 6.332661 9.531582 4.986696 5.953408 18 C 2.540048 6.338186 8.789525 4.083497 5.354882 19 C 8.187440 11.551530 12.267386 7.977057 9.148242 20 C 3.984823 7.620121 9.490338 4.756824 6.053818 21 C 4.699706 8.700223 10.839968 6.072894 7.038387 22 C 6.072311 9.922794 11.637820 6.957300 7.940242 23 C 6.758220 10.190986 11.223804 6.761019 7.982516 24 C 6.291561 9.292069 9.927153 5.610093 7.129469 25 C 4.977355 7.977260 8.988982 4.476294 6.115884 26 C 5.273531 2.370014 3.620750 2.360543 3.013033 27 C 6.427555 3.618475 2.346085 2.654381 3.657321 28 C 7.590255 4.070346 1.346305 4.037220 4.668900 29 C 7.835843 3.614009 2.350033 4.948380 5.139674 30 C 6.923870 2.343800 3.605848 4.797116 4.700967 31 C 5.610508 1.356969 4.059852 3.683378 3.672792 32 H 8.042519 6.912388 6.818202 4.792368 3.126616 33 H 6.810644 3.414279 5.070610 4.312026 2.133346 34 H 4.119030 4.772523 5.744944 0.977272 3.239246 35 H 2.847488 2.277997 6.220679 3.355037 4.117420 36 H 2.453657 7.245861 10.610176 6.049566 6.881698 37 H 4.423415 8.706328 11.364042 6.572961 7.289788 38 H 6.768950 10.780684 12.683502 7.976614 8.785362 39 H 7.115228 9.734334 9.769795 5.797428 7.454851 40 H 4.919294 7.364940 7.984461 3.632098 5.624432 41 H 6.569822 4.507258 2.584588 2.261004 3.778041 42 H 8.867449 4.502993 2.590840 5.991346 6.107019 43 H 7.360065 2.554592 4.506142 5.763561 5.427199 44 H 4.183866 2.295707 6.144187 3.359258 2.073762 45 H 3.538160 3.824543 6.766967 2.722162 2.044084 46 H 4.193737 4.642474 5.468673 2.622912 5.180892 47 H 3.433656 4.388282 6.570022 3.939665 5.961082 48 H 4.592891 3.472169 4.882121 3.366739 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445460 6.432306 0.000000 9 N 9.149014 11.236839 7.628257 0.000000 10 C 1.317531 1.358383 5.738713 9.920664 0.000000 11 C 2.200636 1.319478 5.665636 11.311665 2.087734 12 C 2.439810 3.603078 3.364727 10.017521 3.477164 13 C 3.301371 4.419053 2.967205 10.000033 4.296939 14 C 4.615415 5.900609 2.476450 10.045424 5.733860 15 C 5.743489 6.938283 3.180569 10.374762 6.788617 16 C 4.729358 6.442414 1.300655 8.885592 5.999033 17 C 6.068414 8.067845 2.302816 7.749419 7.380565 18 C 5.263805 7.382193 1.381663 6.857085 6.566941 19 C 8.224617 10.370183 6.488164 1.157399 9.081582 20 C 5.637261 7.870902 2.467399 5.383595 6.858453 21 C 6.540829 8.785797 3.729555 4.825827 7.716650 22 C 7.254958 9.500013 4.874469 3.505100 8.323129 23 C 7.174019 9.384122 5.086556 2.591376 8.151181 24 C 6.358030 8.530786 4.254260 3.505678 7.339478 25 C 5.537178 7.735476 2.876108 4.827062 6.652224 26 C 4.023323 4.375623 4.426856 11.337595 4.658123 27 C 4.395867 4.489830 5.188401 11.515018 4.783792 28 C 5.476620 5.062893 6.534337 12.830379 5.627672 29 C 6.166649 5.514152 7.205118 13.913655 6.297658 30 C 5.907869 5.417565 6.682016 13.776858 6.202424 31 C 4.903363 4.866219 5.356600 12.553540 5.430353 32 H 2.098286 2.150987 6.361102 9.624488 1.081058 33 H 3.229561 2.145914 6.159659 12.257517 3.146780 34 H 3.249728 5.038621 1.920255 8.151133 4.392327 35 H 5.092184 6.131808 3.316644 10.936990 6.147899 36 H 6.943271 8.962387 3.345266 7.701447 8.239892 37 H 6.911483 9.106824 4.065525 5.629609 8.110409 38 H 8.082550 10.305741 5.830637 3.487253 9.117807 39 H 6.613573 8.677701 4.894415 3.488349 7.476156 40 H 5.131605 7.227854 2.532283 5.640029 6.225472 41 H 4.191336 4.563369 4.939786 10.716842 4.592953 42 H 7.112022 6.238069 8.277743 14.915937 7.120666 43 H 6.701295 6.082821 7.437764 14.683445 6.967524 44 H 3.265996 3.955295 4.073846 10.944708 4.121077 45 H 2.527101 4.182701 2.756251 9.189222 3.751150 46 H 5.641190 6.969251 3.005531 9.657270 6.671617 47 H 6.641802 7.926102 3.474292 10.554098 7.748228 48 H 6.090596 6.952398 4.187094 11.338858 6.994831 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390891 1.551717 0.000000 14 C 4.799089 2.544448 1.563226 0.000000 15 C 5.897731 3.918833 2.562542 1.535151 0.000000 16 C 5.462592 2.976842 2.526400 1.506936 2.481675 17 C 7.239144 4.809153 4.825284 3.916773 4.665042 18 C 6.686323 4.391018 4.275043 3.672862 4.350976 19 C 10.358248 8.947799 8.922506 8.919793 9.277911 20 C 7.391541 5.362251 5.284941 4.937167 5.489360 21 C 8.368394 6.395501 6.522013 6.142989 6.775330 22 C 9.240789 7.469397 7.586150 7.340207 7.892876 23 C 9.242113 7.658090 7.620219 7.538622 7.942885 24 C 8.367421 6.821708 6.596252 6.599918 6.886133 25 C 7.399746 5.630727 5.345138 5.240327 5.575279 26 C 3.313105 2.515594 1.525463 2.537325 2.998018 27 C 3.738593 3.583923 2.536354 3.621037 3.662675 28 C 4.396244 4.719031 3.806062 4.763664 4.651955 29 C 4.696312 5.076519 4.348396 5.118542 5.091928 30 C 4.359230 4.386267 3.844258 4.417088 4.634286 31 C 3.669146 3.103769 2.557283 3.122677 3.614987 32 H 3.131436 4.463971 5.221958 6.637853 7.638961 33 H 1.080374 2.860666 3.597864 4.874960 5.922382 34 H 4.401356 2.663902 1.930570 2.482074 3.077269 35 H 4.910096 2.738191 2.163838 1.091726 2.153322 36 H 8.162057 5.770290 5.884816 4.952560 5.661563 37 H 8.608962 6.547717 6.810675 6.305305 7.047600 38 H 10.072663 8.327369 8.545172 8.269043 8.869967 39 H 8.617370 7.278233 6.938203 7.076299 7.229221 40 H 6.859513 5.149647 4.633964 4.619263 4.804812 41 H 4.034294 3.830415 2.733403 3.865113 3.816601 42 H 5.526349 6.123470 5.431204 6.168421 6.054746 43 H 4.999834 5.062609 4.689741 5.088637 5.345058 44 H 2.720416 1.089663 2.184900 2.813172 4.225215 45 H 3.297676 1.089281 2.176739 2.737669 4.183381 46 H 6.079503 4.222576 2.784015 2.169331 1.091277 47 H 6.848213 4.710781 3.511998 2.171237 1.091848 48 H 5.883976 4.244498 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737623 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717581 3.027145 2.500937 3.716518 1.399110 22 C 5.973068 4.402211 3.771734 2.451992 2.418992 23 C 6.320154 5.196350 4.265721 1.433977 2.792219 24 C 5.542388 4.933605 3.763194 2.452139 2.418940 25 C 4.161015 3.753900 2.487154 3.717392 1.398328 26 C 3.869692 6.254451 5.761965 10.288623 6.767451 27 C 4.877324 7.243318 6.561830 10.530620 7.377982 28 C 6.126864 8.530673 7.910493 11.866272 8.755304 29 C 6.576014 8.989323 8.553994 12.910307 9.549340 30 C 5.870131 8.219032 7.962919 12.723026 9.093149 31 C 4.531431 6.861583 6.611901 11.479373 7.764594 32 H 6.785366 7.984026 7.082167 8.879681 7.163115 33 H 5.739887 7.647406 7.230508 11.273962 8.085411 34 H 2.440855 4.190192 3.175593 7.094744 3.780945 35 H 2.120347 4.267092 4.331987 9.797990 5.703132 36 H 3.489498 1.079292 2.205135 6.597055 2.932770 37 H 4.820248 2.742036 2.723899 4.581619 2.158303 38 H 6.858819 5.066167 4.644152 2.672939 3.401457 39 H 6.184473 5.870678 4.631904 2.673275 3.401496 40 H 3.784515 4.022155 2.686835 4.590174 2.148067 41 H 4.899784 7.145639 6.290696 9.775354 6.920511 42 H 7.639175 10.054595 9.629524 13.928279 10.619143 43 H 6.510892 8.775345 8.659502 13.611570 9.864696 44 H 3.387657 5.160721 5.010506 9.858968 6.123001 45 H 2.569502 3.956033 3.547171 8.105985 4.479189 46 H 2.769338 4.791534 4.198231 8.597371 5.102197 47 H 2.685142 4.464773 4.392175 9.447873 5.588091 48 H 3.436932 5.698769 5.407215 10.257768 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031934 9.070963 9.026002 7.925381 6.718707 27 C 8.702529 9.609480 9.366230 8.152173 7.069797 28 C 10.082633 10.990900 10.725157 9.490152 8.430826 29 C 10.839176 11.846397 11.706895 10.527274 9.387420 30 C 10.316660 11.422781 11.445326 10.360645 9.133115 31 C 8.963130 10.092020 10.174034 9.140604 7.882435 32 H 7.931280 8.369782 8.092892 7.334917 6.839194 33 H 9.088247 10.046344 10.106826 9.216451 8.167972 34 H 5.105331 5.995992 5.839459 4.726928 3.539284 35 H 6.797059 8.065469 8.393870 7.543036 6.170823 36 H 2.929226 4.246290 5.260326 5.271264 4.275219 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263972 9.056677 8.681816 7.414852 6.433373 42 H 11.915893 12.912377 12.744495 11.544448 10.426044 43 H 11.040901 12.199105 12.305226 11.267224 10.007205 44 H 7.076933 8.229150 8.540089 7.772041 6.543530 45 H 5.409965 6.503174 6.798056 6.086302 4.904938 46 H 6.455313 7.445000 7.325320 6.172274 4.940626 47 H 6.782538 7.941397 8.097174 7.135591 5.821556 48 H 7.837345 8.942415 8.944944 7.838007 6.554869 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626644 5.613888 6.430983 7.190911 7.201825 33 H 3.165183 3.687968 4.092622 4.082439 3.605936 34 H 3.200441 3.617293 4.999641 5.880572 5.636136 35 H 2.762624 4.037351 4.989101 5.046185 4.094156 36 H 7.308990 8.318968 9.601095 10.029726 9.215610 37 H 8.331619 9.142686 10.508550 11.151172 10.504501 38 H 10.046262 10.630527 12.013695 12.839158 12.369059 39 H 8.149359 8.192204 9.477659 10.607357 10.582105 40 H 5.905090 6.139541 7.478520 8.484809 8.322945 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739796 3.987830 4.920182 4.975284 4.040014 45 H 3.460993 4.488566 5.708035 6.129144 5.423378 46 H 3.319645 3.649083 4.727908 5.433661 5.217473 47 H 4.007904 4.724304 5.633942 5.957158 5.405169 48 H 2.671986 3.194757 3.927422 4.236654 3.850512 31 32 33 34 35 31 C 0.000000 32 H 6.467272 0.000000 33 H 3.108954 4.161364 0.000000 34 H 4.434618 5.022921 4.980543 0.000000 35 H 2.827855 7.126655 4.780459 3.484032 0.000000 36 H 7.860834 8.794873 8.574613 5.230829 5.211449 37 H 9.129070 8.392403 9.261791 5.633126 6.806462 38 H 11.022877 9.122469 10.880951 7.018203 8.931577 39 H 9.437862 7.381464 9.493012 5.012918 8.081818 40 H 7.130826 6.478643 7.590231 2.756944 5.632911 41 H 3.363411 5.279538 4.250973 3.182695 4.521242 42 H 3.383811 7.969340 4.846789 6.933345 6.052368 43 H 2.132492 7.987640 4.103465 6.554138 4.562653 44 H 2.799889 5.158748 2.678225 3.644682 2.561449 45 H 4.098893 4.602181 3.784175 2.559233 3.028731 46 H 4.242275 7.414806 6.258637 2.653977 3.060111 47 H 4.428919 8.595974 6.840326 3.882230 2.514209 48 H 3.069604 7.888030 5.750205 3.754947 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316982 0.000000 38 H 4.708598 2.455995 0.000000 39 H 6.282682 4.951682 4.298159 0.000000 40 H 4.744360 4.292281 4.950941 2.470237 0.000000 41 H 8.221588 8.815402 10.100084 7.352251 5.457154 42 H 11.090996 12.233429 13.910326 11.583527 9.503178 43 H 9.723057 11.144924 13.113509 11.541520 9.239419 44 H 6.056378 7.087499 9.033015 8.286899 6.107801 45 H 4.864499 5.513170 7.319028 6.656172 4.598688 46 H 5.799097 6.885518 8.468981 6.399533 4.061851 47 H 5.351746 6.962983 8.869528 7.555276 5.164317 48 H 6.691935 8.110879 9.929649 8.105659 5.719871 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478591 5.974385 4.513721 0.000000 45 H 4.571400 7.186902 6.069416 1.770147 0.000000 46 H 3.490847 6.387394 6.050846 4.763310 4.411458 47 H 4.893555 6.870285 5.983382 4.909284 4.829052 48 H 3.557916 5.131730 4.545114 4.417895 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299192 0.0724515 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4531990260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000011 -0.000009 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2410 2207. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000094 0.000000677 0.000000266 2 9 0.000000386 0.000001075 0.000000564 3 9 -0.000000288 0.000000416 -0.000000105 4 8 -0.000000109 -0.000000088 -0.000000135 5 7 0.000000759 -0.000000177 0.000000170 6 7 0.000000675 -0.000000403 0.000000360 7 7 0.000001135 -0.000000532 0.000000361 8 7 -0.000000183 -0.000000031 -0.000000119 9 7 -0.000000431 -0.000002144 -0.000001091 10 6 0.000000887 -0.000000866 0.000000366 11 6 0.000000825 -0.000000097 0.000000676 12 6 0.000000369 -0.000000073 0.000000437 13 6 0.000000047 0.000000620 0.000000064 14 6 -0.000000229 0.000000491 0.000000211 15 6 -0.000000580 0.000000921 -0.000000022 16 6 -0.000000157 0.000000514 0.000000042 17 6 -0.000000202 0.000000264 0.000000068 18 6 -0.000000158 0.000000021 -0.000000177 19 6 -0.000000634 -0.000001614 -0.000001117 20 6 -0.000000220 -0.000000559 -0.000000312 21 6 -0.000000086 -0.000000600 -0.000000330 22 6 0.000000069 -0.000001181 -0.000000601 23 6 -0.000000363 -0.000001345 -0.000000721 24 6 -0.000000533 -0.000001194 -0.000000577 25 6 -0.000000432 -0.000000826 -0.000000557 26 6 0.000000069 0.000000560 0.000000287 27 6 -0.000000150 0.000000390 0.000000048 28 6 -0.000000271 0.000000550 0.000000265 29 6 0.000000004 0.000000992 0.000000279 30 6 0.000000158 0.000001090 0.000000522 31 6 0.000000100 0.000000950 0.000000592 32 1 0.000000975 -0.000001076 0.000000174 33 1 0.000000926 0.000000170 0.000000595 34 1 -0.000000122 -0.000000162 -0.000000111 35 1 -0.000000037 0.000000938 0.000000350 36 1 -0.000000021 0.000000222 0.000000082 37 1 0.000000046 -0.000000451 -0.000000157 38 1 -0.000000057 -0.000001186 -0.000000537 39 1 -0.000000691 -0.000001371 -0.000000949 40 1 -0.000000549 -0.000000617 -0.000000637 41 1 -0.000000274 0.000000116 -0.000000161 42 1 -0.000000070 0.000001108 0.000000401 43 1 0.000000261 0.000001414 0.000000706 44 1 0.000000685 0.000000476 0.000000534 45 1 0.000000532 0.000000079 0.000000359 46 1 -0.000000763 0.000000535 -0.000000279 47 1 -0.000000766 0.000001015 -0.000000077 48 1 -0.000000628 0.000000988 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002144 RMS 0.000000617 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 0.000000086 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 21 DE= -1.59D-11 DEPred=-1.89D-11 R= 8.44D-01 Trust test= 8.44D-01 RLast= 5.69D-05 DXMaxT set to 5.05D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00229 0.00297 0.00390 0.00441 0.00813 Eigenvalues --- 0.00951 0.01002 0.01378 0.01411 0.01632 Eigenvalues --- 0.01815 0.01899 0.02049 0.02118 0.02124 Eigenvalues --- 0.02176 0.02186 0.02213 0.02217 0.02223 Eigenvalues --- 0.02238 0.02239 0.02246 0.02262 0.02265 Eigenvalues --- 0.02277 0.02296 0.02301 0.02324 0.02372 Eigenvalues --- 0.02468 0.02512 0.02544 0.03200 0.04378 Eigenvalues --- 0.04629 0.04931 0.05161 0.05405 0.05514 Eigenvalues --- 0.05604 0.05972 0.06534 0.06738 0.06976 Eigenvalues --- 0.07322 0.08355 0.08560 0.09559 0.12747 Eigenvalues --- 0.14932 0.15671 0.15693 0.15965 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16038 0.16047 0.16150 0.16979 0.17284 Eigenvalues --- 0.18734 0.19341 0.20772 0.22031 0.22061 Eigenvalues --- 0.22336 0.22989 0.23174 0.23296 0.23667 Eigenvalues --- 0.23973 0.24140 0.24578 0.24840 0.24988 Eigenvalues --- 0.24996 0.25162 0.25620 0.25843 0.26153 Eigenvalues --- 0.27439 0.29096 0.29577 0.30185 0.30833 Eigenvalues --- 0.31905 0.32915 0.33967 0.34551 0.34665 Eigenvalues --- 0.34704 0.34905 0.34968 0.35183 0.35481 Eigenvalues --- 0.35535 0.35569 0.35583 0.35599 0.35623 Eigenvalues --- 0.35826 0.35921 0.36068 0.36220 0.36360 Eigenvalues --- 0.38349 0.40392 0.40551 0.42339 0.42740 Eigenvalues --- 0.43272 0.43627 0.45747 0.46095 0.46805 Eigenvalues --- 0.47012 0.47155 0.47284 0.47433 0.47876 Eigenvalues --- 0.48297 0.48636 0.49485 0.50985 0.52023 Eigenvalues --- 0.52597 0.53158 0.54021 0.55729 0.60000 Eigenvalues --- 0.64491 0.66665 1.30657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.81283175D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29063186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 -0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 -0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 -0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61470 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 0.00000 0.00000 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-3.12672 D102 0.01492 -0.00000 0.00000 0.00000 0.00000 0.01492 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D105 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D106 3.12677 -0.00000 0.00000 -0.00000 -0.00000 3.12677 D107 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D110 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D112 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00022 D116 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D121 3.13817 0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-5.254719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978031 7.926483 6.673616 2 9 0 -1.989439 10.819126 2.821675 3 9 0 2.367607 9.376308 -0.054869 4 8 0 1.084490 8.418479 4.469854 5 7 0 1.125838 11.197438 5.089308 6 7 0 2.143035 10.918478 5.935909 7 7 0 2.702407 12.622721 4.566932 8 7 0 -0.492319 7.381522 6.489975 9 7 0 3.769256 4.254632 11.990139 10 6 0 3.060230 11.796426 5.583990 11 6 0 1.480541 12.212791 4.284045 12 6 0 -0.101862 10.427968 5.115847 13 6 0 -0.055095 9.191372 4.179647 14 6 0 -1.351163 8.339213 4.373844 15 6 0 -1.368841 7.117851 3.443975 16 6 0 -1.478305 7.879564 5.803324 17 6 0 -2.193821 7.228760 8.034163 18 6 0 -0.874511 7.012788 7.765496 19 6 0 2.985373 4.722473 11.278644 20 6 0 0.121038 6.429870 8.682280 21 6 0 -0.114444 6.371416 10.060192 22 6 0 0.818227 5.810083 10.914165 23 6 0 2.013889 5.301856 10.397268 24 6 0 2.264410 5.361884 9.023794 25 6 0 1.322491 5.922394 8.177997 26 6 0 0.069755 9.649394 2.729934 27 6 0 1.178937 9.295036 1.966164 28 6 0 1.283357 9.734482 0.658328 29 6 0 0.320501 10.524918 0.057859 30 6 0 -0.791312 10.885685 0.808354 31 6 0 -0.893051 10.445715 2.114665 32 1 0 4.018662 11.847805 6.081437 33 1 0 0.825732 12.617983 3.526250 34 1 0 0.912958 7.973653 5.322948 35 1 0 -2.207702 8.974675 4.140620 36 1 0 -2.744080 7.002999 8.934784 37 1 0 -1.027522 6.782219 10.475302 38 1 0 0.628898 5.770873 11.980417 39 1 0 3.191681 4.967678 8.624646 40 1 0 1.511258 5.963580 7.112550 41 1 0 1.954004 8.677658 2.398886 42 1 0 0.440850 10.847456 -0.969081 43 1 0 -1.579828 11.502599 0.394532 44 1 0 -0.929747 11.081093 4.841258 45 1 0 -0.240128 10.104701 6.146824 46 1 0 -0.486657 6.499196 3.616898 47 1 0 -2.259773 6.513943 3.627460 48 1 0 -1.377155 7.427772 2.397717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917534 0.000000 3 F 8.714950 5.416648 0.000000 4 O 4.647871 4.234222 4.799682 0.000000 5 N 5.481871 3.871722 5.596523 2.847463 0.000000 6 N 5.976751 5.175487 6.190165 3.085422 1.352494 7 N 7.665516 5.320929 5.657944 4.505855 2.188579 8 N 2.551367 5.245465 7.415748 2.764505 4.375101 9 N 9.342044 12.661590 13.163526 9.005569 10.139609 10 C 7.254263 5.838206 6.175227 4.068830 2.084555 11 C 6.630336 4.015170 5.259153 3.819448 1.343580 12 C 4.117817 2.996527 5.825854 2.421318 1.449150 13 C 4.045167 2.869731 4.882091 1.407209 2.499278 14 C 2.847104 2.994427 5.875229 2.438833 3.849269 15 C 3.697831 3.804186 5.594961 2.960218 5.057031 16 C 1.734586 4.218116 7.165871 2.938790 4.277811 17 C 1.718398 6.332655 9.531581 4.986687 5.953377 18 C 2.540047 6.338188 8.789520 4.083491 5.354873 19 C 8.187438 11.551547 12.267369 7.977056 9.148274 20 C 3.984823 7.620129 9.490329 4.756820 6.053823 21 C 4.699708 8.700221 10.839945 6.072872 7.038356 22 C 6.072312 9.922796 11.637794 6.957282 7.940225 23 C 6.758218 10.191001 11.223790 6.761017 7.982540 24 C 6.291557 9.292093 9.927154 5.610111 7.129531 25 C 4.977351 7.977282 8.988986 4.476316 6.115942 26 C 5.273524 2.370014 3.620749 2.360543 3.013038 27 C 6.427552 3.618475 2.346085 2.654381 3.657320 28 C 7.590256 4.070346 1.346304 4.037220 4.668902 29 C 7.835842 3.614009 2.350033 4.948380 5.139682 30 C 6.923865 2.343800 3.605849 4.797116 4.700981 31 C 5.610500 1.356969 4.059852 3.683378 3.672806 32 H 8.042460 6.912417 6.818249 4.792373 3.126616 33 H 6.810631 3.414308 5.070527 4.311981 2.133346 34 H 4.119020 4.772524 5.744942 0.977273 3.239243 35 H 2.847487 2.277993 6.220683 3.355038 4.117423 36 H 2.453658 7.245854 10.610175 6.049556 6.881661 37 H 4.423420 8.706314 11.364009 6.572925 7.289721 38 H 6.768953 10.780681 12.683469 7.976586 8.785325 39 H 7.115222 9.734367 9.769806 5.797462 7.454946 40 H 4.919286 7.364972 7.984481 3.632148 5.624528 41 H 6.569821 4.507258 2.584588 2.261003 3.778031 42 H 8.867449 4.502992 2.590840 5.991346 6.107027 43 H 7.360059 2.554592 4.506142 5.763561 5.427216 44 H 4.183846 2.295711 6.144176 3.359257 2.073763 45 H 3.538115 3.824540 6.766967 2.722165 2.044083 46 H 4.193759 4.642469 5.468681 2.622915 5.180888 47 H 3.433691 4.388276 6.570033 3.939667 5.961081 48 H 4.592911 3.472162 4.882132 3.366742 5.264980 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445462 6.432303 0.000000 9 N 9.149051 11.236862 7.628255 0.000000 10 C 1.317531 1.358383 5.738709 9.920692 0.000000 11 C 2.200636 1.319478 5.665639 11.311693 2.087734 12 C 2.439809 3.603078 3.364745 10.017561 3.477163 13 C 3.301383 4.419046 2.967210 10.000043 4.296945 14 C 4.615417 5.900606 2.476448 10.045419 5.733861 15 C 5.743498 6.938276 3.180554 10.374728 6.788622 16 C 4.729343 6.442402 1.300656 8.885590 5.999018 17 C 6.068361 8.067809 2.302817 7.749417 7.380513 18 C 5.263780 7.382174 1.381662 6.857084 6.566913 19 C 8.224648 10.370200 6.488161 1.157400 9.081603 20 C 5.637254 7.870893 2.467398 5.383594 6.858439 21 C 6.540771 8.785747 3.729551 4.825826 7.716584 22 C 7.254919 9.499975 4.874466 3.505099 8.323080 23 C 7.174040 9.384132 5.086554 2.591376 8.151191 24 C 6.358106 8.530839 4.254261 3.505677 7.339545 25 C 5.537247 7.735524 2.876110 4.827061 6.652282 26 C 4.023350 4.375624 4.426858 11.337599 4.658146 27 C 4.395899 4.489816 5.188400 11.515012 4.783815 28 C 5.476656 5.062886 6.534336 12.830370 5.627703 29 C 6.166684 5.514163 7.205118 13.913651 6.297695 30 C 5.907901 5.417589 6.682018 13.776863 6.202461 31 C 4.903390 4.866239 5.356604 12.553550 5.430384 32 H 2.098286 2.150987 6.361095 9.624513 1.081058 33 H 3.229560 2.145915 6.159662 12.257544 3.146781 34 H 3.249740 5.038603 1.920253 8.151134 4.392325 35 H 5.092185 6.131814 3.316646 10.936991 6.147902 36 H 6.943206 8.962344 3.345266 7.701445 8.239829 37 H 6.911379 9.106737 4.065519 5.629610 8.110297 38 H 8.082482 10.305678 5.830633 3.487253 9.117727 39 H 6.613697 8.677794 4.894417 3.488348 7.476274 40 H 5.131729 7.227943 2.532288 5.640029 6.225585 41 H 4.191365 4.563338 4.939784 10.716829 4.592966 42 H 7.112058 6.238081 8.277742 14.915931 7.120705 43 H 6.701325 6.082855 7.437766 14.683454 6.967563 44 H 3.265990 3.955301 4.073872 10.944757 4.121076 45 H 2.527089 4.182701 2.756275 9.189276 3.751143 46 H 5.641201 6.969235 3.005511 9.657226 6.671619 47 H 6.641806 7.926096 3.474274 10.554055 7.748230 48 H 6.090614 6.952396 4.187081 11.338824 6.994845 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390878 1.551718 0.000000 14 C 4.799085 2.544448 1.563227 0.000000 15 C 5.897720 3.918834 2.562543 1.535151 0.000000 16 C 5.462585 2.976841 2.526399 1.506936 2.481675 17 C 7.239122 4.809136 4.825276 3.916774 4.665052 18 C 6.686315 4.391022 4.275042 3.672861 4.350970 19 C 10.358272 8.947835 8.922514 8.919788 9.277879 20 C 7.391542 5.362268 5.284943 4.937164 5.489344 21 C 8.368364 6.395492 6.522000 6.142984 6.775322 22 C 9.240770 7.469399 7.586142 7.340201 7.892861 23 C 9.242131 7.658122 7.620226 7.538617 7.942857 24 C 8.367473 6.821767 6.596275 6.599916 6.886095 25 C 7.399793 5.630785 5.345162 5.240326 5.575244 26 C 3.313093 2.515593 1.525464 2.537326 2.998020 27 C 3.738560 3.583921 2.536354 3.621039 3.662681 28 C 4.396217 4.719029 3.806062 4.763668 4.651961 29 C 4.696302 5.076517 4.348396 5.118544 5.091931 30 C 4.359238 4.386267 3.844259 4.417088 4.634286 31 C 3.669156 3.103770 2.557283 3.122677 3.614986 32 H 3.131436 4.463970 5.221968 6.637855 7.638970 33 H 1.080374 2.860667 3.597840 4.874953 5.922362 34 H 4.401336 2.663909 1.930571 2.482070 3.077262 35 H 4.910102 2.738190 2.163838 1.091726 2.153322 36 H 8.162030 5.770269 5.884806 4.952561 5.661577 37 H 8.608900 6.547678 6.810647 6.305297 7.047603 38 H 10.072624 8.327356 8.545155 8.269037 8.869958 39 H 8.617452 7.278314 6.938239 7.076298 7.229174 40 H 6.859593 5.149732 4.634007 4.619264 4.804764 41 H 4.034248 3.830411 2.733402 3.865117 3.816609 42 H 5.526340 6.123468 5.431204 6.168423 6.054750 43 H 4.999854 5.062611 4.689741 5.088637 5.345057 44 H 2.720426 1.089663 2.184901 2.813179 4.225220 45 H 3.297680 1.089281 2.176739 2.737665 4.183378 46 H 6.079483 4.222577 2.784015 2.169331 1.091277 47 H 6.848206 4.710781 3.511999 2.171237 1.091848 48 H 5.883967 4.244499 2.834325 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737621 6.605466 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717579 3.027150 2.500937 3.716518 1.399110 22 C 5.973066 4.402214 3.771734 2.451991 2.418991 23 C 6.320152 5.196349 4.265720 1.433977 2.792218 24 C 5.542388 4.933601 3.763193 2.452138 2.418940 25 C 4.161015 3.753895 2.487153 3.717391 1.398328 26 C 3.869692 6.254446 5.761963 10.288626 6.767451 27 C 4.877325 7.243315 6.561826 10.530614 7.377977 28 C 6.126866 8.530671 7.910490 11.866263 8.755299 29 C 6.576014 8.989321 8.553992 12.910303 9.549337 30 C 5.870131 8.219029 7.962918 12.723030 9.093150 31 C 4.531430 6.861579 6.611900 11.479381 7.764597 32 H 6.785347 7.983963 7.082132 8.879697 7.163092 33 H 5.739884 7.647399 7.230508 11.273985 8.085418 34 H 2.440851 4.190182 3.175586 7.094744 3.780941 35 H 2.120347 4.267094 4.331989 9.797991 5.703134 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820244 2.742045 2.723899 4.581619 2.158302 38 H 6.858817 5.066172 4.644152 2.672938 3.401456 39 H 6.184473 5.870672 4.631903 2.673274 3.401496 40 H 3.784516 4.022147 2.686833 4.590174 2.148067 41 H 4.899785 7.145635 6.290690 9.775341 6.920502 42 H 7.639176 10.054594 9.629522 13.928273 10.619140 43 H 6.510892 8.775343 8.659503 13.611578 9.864699 44 H 3.387665 5.160716 5.010521 9.859014 6.123029 45 H 2.569496 3.956008 3.547177 8.106035 4.479214 46 H 2.769339 4.791545 4.198222 8.597330 5.102175 47 H 2.685143 4.464789 4.392168 9.447832 5.588071 48 H 3.436932 5.698778 5.407210 10.257737 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031920 9.070952 9.026004 7.925398 6.718725 27 C 8.702510 9.609461 9.366224 8.152182 7.069808 28 C 10.082614 10.990881 10.725148 9.490158 8.430834 29 C 10.839161 11.846383 11.706892 10.527283 9.387430 30 C 10.316650 11.422774 11.445329 10.360660 9.133129 31 C 8.963121 10.092015 10.174041 9.140622 7.882452 32 H 7.931198 8.369716 8.092896 7.334988 6.839254 33 H 9.088230 10.046335 10.106845 9.216494 8.168012 34 H 5.105310 5.995975 5.839458 4.726947 3.539306 35 H 6.797059 8.065470 8.393871 7.543039 6.170826 36 H 2.929236 4.246296 5.260324 5.271257 4.275211 37 H 1.083876 2.131769 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403650 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263947 9.056652 8.681805 7.414857 6.433382 42 H 11.915878 12.912362 12.744490 11.544455 10.426052 43 H 11.040895 12.199102 12.305232 11.267241 10.007220 44 H 7.076937 8.229165 8.540130 7.772104 6.543590 45 H 5.409959 6.503184 6.798101 6.086376 4.905010 46 H 6.455300 7.444978 7.325283 6.172225 4.940580 47 H 6.782535 7.941384 8.097138 7.135537 5.821506 48 H 7.837337 8.942400 8.944916 7.837971 6.554837 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823012 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713582 2.389442 1.382162 32 H 5.626673 5.613924 6.431029 7.190960 7.201870 33 H 3.165145 3.687899 4.092551 4.082391 3.605918 34 H 3.200441 3.617291 4.999640 5.880571 5.636135 35 H 2.762624 4.037353 4.989104 5.046187 4.094156 36 H 7.308984 8.318964 9.601093 10.029724 9.215607 37 H 8.331593 9.142655 10.508521 11.151147 10.504480 38 H 10.046243 10.630500 12.013668 12.839137 12.369045 39 H 8.149387 8.192225 9.477676 10.607376 10.582129 40 H 5.905123 6.139570 7.478544 8.484832 8.322970 41 H 2.145753 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144059 1.083107 2.163091 43 H 3.407286 3.867059 3.375449 2.163437 1.083323 44 H 2.739791 3.987821 4.920173 4.975274 4.040008 45 H 3.460993 4.488566 5.708035 6.129142 5.423376 46 H 3.319645 3.649088 4.727913 5.433663 5.217472 47 H 4.007906 4.724311 5.633950 5.957162 5.405170 48 H 2.671988 3.194765 3.927430 4.236659 3.850512 31 32 33 34 35 31 C 0.000000 32 H 6.467307 0.000000 33 H 3.108944 4.161365 0.000000 34 H 4.434619 5.022924 4.980515 0.000000 35 H 2.827855 7.126658 4.780467 3.484030 0.000000 36 H 7.860829 8.794795 8.574605 5.230818 5.211450 37 H 9.129050 8.392270 9.261750 5.633092 6.806459 38 H 11.022865 9.122367 10.880928 7.018178 8.931577 39 H 9.437891 7.381596 9.493077 5.012951 8.081822 40 H 7.130855 6.478763 7.590295 2.756997 5.632915 41 H 3.363411 5.279567 4.250895 3.182693 4.521245 42 H 3.383811 7.969394 4.846741 6.933344 6.052370 43 H 2.132492 7.987687 4.103468 6.554138 4.562653 44 H 2.799886 5.158744 2.678243 3.644691 2.561457 45 H 4.098891 4.602171 3.784185 2.559247 3.028723 46 H 4.242273 7.414814 6.258605 2.653968 3.060111 47 H 4.428918 8.595978 6.840314 3.882222 2.514209 48 H 3.069602 7.888050 5.750181 3.754941 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.317005 0.000000 38 H 4.708609 2.455996 0.000000 39 H 6.282672 4.951683 4.298160 0.000000 40 H 4.744348 4.292281 4.950942 2.470238 0.000000 41 H 8.221583 8.815366 10.100051 7.352270 5.457185 42 H 11.090995 12.233404 13.910304 11.583543 9.503199 43 H 9.723055 11.144907 13.113500 11.541545 9.239443 44 H 6.056370 7.087477 9.033017 8.286980 6.107881 45 H 4.864468 5.513129 7.319021 6.656269 4.598789 46 H 5.799111 6.885517 8.468965 6.399473 4.061789 47 H 5.351768 6.962999 8.869524 7.555207 5.164245 48 H 6.691948 8.110880 9.929638 8.105614 5.719829 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478582 5.974376 4.513717 0.000000 45 H 4.571401 7.186900 6.069414 1.770147 0.000000 46 H 3.490855 6.387397 6.050844 4.763315 4.411458 47 H 4.893564 6.870291 5.983381 4.909291 4.829048 48 H 3.557926 5.131735 4.545112 4.417898 4.744954 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299191 0.0724513 0.0654873 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4532566681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000004 0.000020 -0.000023 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3136 760. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000258 0.000000731 0.000000266 2 9 0.000000465 0.000001075 0.000000589 3 9 -0.000000146 0.000000323 -0.000000230 4 8 -0.000000081 -0.000000183 -0.000000021 5 7 0.000000593 0.000000211 0.000000272 6 7 0.000000806 -0.000000444 0.000000500 7 7 0.000000913 0.000000032 0.000000891 8 7 -0.000000487 0.000000236 -0.000000203 9 7 -0.000000630 -0.000001978 -0.000001265 10 6 0.000001045 -0.000001372 -0.000000126 11 6 0.000000857 -0.000000604 0.000000451 12 6 0.000000485 -0.000000230 0.000000272 13 6 -0.000000167 0.000000740 0.000000008 14 6 -0.000000179 0.000000555 0.000000222 15 6 -0.000000546 0.000001012 0.000000059 16 6 0.000000422 0.000000342 0.000000154 17 6 -0.000000144 0.000000164 -0.000000154 18 6 -0.000000065 -0.000000082 -0.000000003 19 6 -0.000000083 -0.000001981 -0.000000628 20 6 -0.000000218 -0.000000522 -0.000000293 21 6 -0.000000091 -0.000000637 -0.000000505 22 6 -0.000000100 -0.000001172 -0.000000591 23 6 -0.000000527 -0.000001226 -0.000000768 24 6 -0.000000523 -0.000001087 -0.000000798 25 6 -0.000000507 -0.000000788 -0.000000574 26 6 -0.000000076 0.000000534 0.000000336 27 6 0.000000007 0.000000327 -0.000000069 28 6 -0.000000525 0.000000660 0.000000518 29 6 0.000000058 0.000000970 0.000000162 30 6 0.000000269 0.000001117 0.000000508 31 6 0.000000059 0.000000977 0.000000676 32 1 0.000001010 -0.000001083 0.000000152 33 1 0.000000913 0.000000264 0.000000657 34 1 -0.000000100 -0.000000212 -0.000000169 35 1 -0.000000091 0.000000965 0.000000332 36 1 -0.000000003 0.000000229 0.000000082 37 1 0.000000014 -0.000000513 -0.000000154 38 1 -0.000000060 -0.000001246 -0.000000491 39 1 -0.000000619 -0.000001322 -0.000000914 40 1 -0.000000525 -0.000000544 -0.000000586 41 1 -0.000000307 0.000000085 -0.000000216 42 1 -0.000000086 0.000001095 0.000000430 43 1 0.000000262 0.000001424 0.000000736 44 1 0.000000580 0.000000493 0.000000472 45 1 0.000000553 0.000000144 0.000000404 46 1 -0.000000764 0.000000532 -0.000000281 47 1 -0.000000784 0.000000988 -0.000000079 48 1 -0.000000620 0.000000999 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001981 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000092 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 15 16 22 DE= 7.19D-11 DEPred=-5.25D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00235 0.00263 0.00313 0.00399 0.00813 Eigenvalues --- 0.00935 0.01017 0.01385 0.01440 0.01641 Eigenvalues --- 0.01815 0.01895 0.02031 0.02119 0.02125 Eigenvalues --- 0.02176 0.02187 0.02213 0.02220 0.02225 Eigenvalues --- 0.02238 0.02241 0.02249 0.02261 0.02265 Eigenvalues --- 0.02276 0.02296 0.02299 0.02329 0.02362 Eigenvalues --- 0.02470 0.02516 0.02547 0.03203 0.04384 Eigenvalues --- 0.04645 0.04953 0.05172 0.05427 0.05516 Eigenvalues --- 0.05605 0.05971 0.06739 0.06898 0.07003 Eigenvalues --- 0.07397 0.08386 0.08551 0.09559 0.12761 Eigenvalues --- 0.15195 0.15717 0.15744 0.15972 0.15993 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16041 0.16057 0.16168 0.17085 0.17371 Eigenvalues --- 0.18713 0.19405 0.20648 0.22031 0.22176 Eigenvalues --- 0.22401 0.22986 0.23258 0.23333 0.23670 Eigenvalues --- 0.24096 0.24144 0.24566 0.24850 0.24984 Eigenvalues --- 0.24995 0.25162 0.25667 0.25847 0.26196 Eigenvalues --- 0.27671 0.29151 0.29578 0.30234 0.30711 Eigenvalues --- 0.31937 0.32919 0.33997 0.34551 0.34668 Eigenvalues --- 0.34707 0.34916 0.34968 0.35146 0.35482 Eigenvalues --- 0.35534 0.35568 0.35583 0.35601 0.35627 Eigenvalues --- 0.35830 0.35921 0.36072 0.36240 0.36384 Eigenvalues --- 0.38415 0.40423 0.40613 0.42314 0.42757 Eigenvalues --- 0.43349 0.43720 0.45850 0.46095 0.46811 Eigenvalues --- 0.47002 0.47094 0.47285 0.47431 0.47910 Eigenvalues --- 0.48310 0.48635 0.49493 0.51003 0.52022 Eigenvalues --- 0.52637 0.53139 0.54013 0.55795 0.60032 Eigenvalues --- 0.64773 0.66746 1.30744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.70902488D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.55739 0.44261 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 -0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 -0.00000 0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 -0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 0.00000 -0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 -0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 -0.00000 -0.00000 0.00000 -0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 -0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 0.00000 -0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 -0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 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2.09928 0.00000 0.00000 -0.00000 -0.00000 2.09928 A56 2.09439 -0.00000 -0.00000 -0.00000 -0.00000 2.09439 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A59 2.09558 -0.00000 -0.00000 -0.00000 -0.00000 2.09558 A60 2.08963 0.00000 0.00000 0.00000 0.00000 2.08963 A61 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A62 2.09944 0.00000 -0.00000 -0.00000 -0.00000 2.09944 A63 2.10734 -0.00000 0.00000 -0.00000 0.00000 2.10734 A64 2.08383 -0.00000 0.00000 -0.00000 0.00000 2.08383 A65 2.09198 0.00000 -0.00000 0.00000 -0.00000 2.09198 A66 2.10600 -0.00000 0.00000 -0.00000 0.00000 2.10600 A67 2.13522 0.00000 -0.00000 0.00000 -0.00000 2.13522 A68 2.04186 -0.00000 -0.00000 0.00000 0.00000 2.04186 A69 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A70 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A71 2.10079 -0.00000 -0.00000 -0.00000 -0.00000 2.10078 A72 2.06804 -0.00000 -0.00000 -0.00000 -0.00000 2.06804 A73 2.07462 -0.00000 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-0.83674 D7 -2.93554 0.00000 -0.00001 0.00000 -0.00001 -2.93555 D8 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D9 3.11821 -0.00000 -0.00000 -0.00000 -0.00000 3.11820 D10 -0.00151 -0.00000 -0.00000 -0.00000 -0.00000 -0.00151 D11 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D12 -3.11609 -0.00000 -0.00000 0.00000 0.00000 -3.11609 D13 0.03455 0.00000 0.00000 0.00000 0.00000 0.03455 D14 -1.55951 0.00000 0.00001 0.00000 0.00001 -1.55950 D15 2.58132 0.00000 0.00001 0.00000 0.00002 2.58133 D16 0.54168 0.00000 0.00001 0.00000 0.00002 0.54169 D17 1.55234 0.00000 0.00001 -0.00000 0.00001 1.55235 D18 -0.59002 0.00000 0.00001 -0.00000 0.00001 -0.59001 D19 -2.62966 0.00000 0.00001 -0.00000 0.00001 -2.62965 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13438 D22 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D23 -3.13513 -0.00000 -0.00000 -0.00000 -0.00000 -3.13513 D24 0.00132 0.00000 0.00000 0.00000 0.00000 0.00133 D25 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0.00000 0.00000 -3.14143 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00061 -0.00000 -0.00000 0.00000 -0.00000 0.00061 D121 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.414822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978039 7.926463 6.673608 2 9 0 -1.989430 10.819139 2.821686 3 9 0 2.367597 9.376300 -0.054875 4 8 0 1.084487 8.418467 4.469849 5 7 0 1.125848 11.197429 5.089307 6 7 0 2.143057 10.918456 5.935890 7 7 0 2.702411 12.622717 4.566928 8 7 0 -0.492321 7.381524 6.489976 9 7 0 3.769262 4.254664 11.990151 10 6 0 3.060249 11.796406 5.583967 11 6 0 1.480542 12.212792 4.284052 12 6 0 -0.101853 10.427960 5.115851 13 6 0 -0.055095 9.191367 4.179647 14 6 0 -1.351166 8.339215 4.373844 15 6 0 -1.368852 7.117857 3.443972 16 6 0 -1.478308 7.879561 5.803322 17 6 0 -2.193829 7.228739 8.034155 18 6 0 -0.874515 7.012781 7.765494 19 6 0 2.985376 4.722497 11.278654 20 6 0 0.121035 6.429869 8.682281 21 6 0 -0.114460 6.371396 10.060189 22 6 0 0.818213 5.810071 10.914166 23 6 0 2.013890 5.301872 10.397275 24 6 0 2.264423 5.361919 9.023804 25 6 0 1.322502 5.922421 8.178004 26 6 0 0.069755 9.649394 2.729936 27 6 0 1.178933 9.295030 1.966161 28 6 0 1.283352 9.734479 0.658326 29 6 0 0.320500 10.524924 0.057863 30 6 0 -0.791309 10.885696 0.808362 31 6 0 -0.893047 10.445724 2.114672 32 1 0 4.018689 11.847776 6.081400 33 1 0 0.825722 12.617996 3.526272 34 1 0 0.912956 7.973643 5.322944 35 1 0 -2.207703 8.974682 4.140625 36 1 0 -2.744090 7.002970 8.934773 37 1 0 -1.027549 6.782178 10.475296 38 1 0 0.628875 5.770845 11.980415 39 1 0 3.191705 4.967735 8.624660 40 1 0 1.511279 5.963622 7.112559 41 1 0 1.953996 8.677644 2.398879 42 1 0 0.440848 10.847464 -0.969077 43 1 0 -1.579821 11.502618 0.394544 44 1 0 -0.929738 11.081088 4.841269 45 1 0 -0.240113 10.104691 6.146829 46 1 0 -0.486671 6.499196 3.616891 47 1 0 -2.259787 6.513952 3.627456 48 1 0 -1.377166 7.427782 2.397714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917543 0.000000 3 F 8.714949 5.416648 0.000000 4 O 4.647874 4.234222 4.799681 0.000000 5 N 5.481890 3.871713 5.596523 2.847468 0.000000 6 N 5.976778 5.175478 6.190147 3.085416 1.352495 7 N 7.665534 5.320915 5.657949 4.505865 2.188579 8 N 2.551367 5.245463 7.415749 2.764504 4.375096 9 N 9.342045 12.661581 13.163528 9.005566 10.139590 10 C 7.254288 5.838194 6.175210 4.068829 2.084555 11 C 6.630350 4.015157 5.259167 3.819461 1.343580 12 C 4.117832 2.996525 5.825855 2.421319 1.449150 13 C 4.045173 2.869730 4.882091 1.407210 2.499278 14 C 2.847103 2.994428 5.875227 2.438832 3.849269 15 C 3.697820 3.804188 5.594957 2.960217 5.057031 16 C 1.734586 4.218118 7.165870 2.938790 4.277814 17 C 1.718398 6.332660 9.531580 4.986691 5.953392 18 C 2.540047 6.338188 8.789521 4.083493 5.354877 19 C 8.187439 11.551539 12.267372 7.977054 9.148257 20 C 3.984823 7.620126 9.490331 4.756820 6.053820 21 C 4.699707 8.700222 10.839952 6.072880 7.038368 22 C 6.072312 9.922795 11.637802 6.957288 7.940230 23 C 6.758219 10.190994 11.223792 6.761016 7.982527 24 C 6.291559 9.292082 9.927150 5.610101 7.129502 25 C 4.977352 7.977273 8.988982 4.476305 6.115916 26 C 5.273527 2.370014 3.620750 2.360542 3.013035 27 C 6.427554 3.618475 2.346085 2.654380 3.657319 28 C 7.590256 4.070346 1.346305 4.037219 4.668899 29 C 7.835844 3.614009 2.350033 4.948380 5.139677 30 C 6.923869 2.343800 3.605848 4.797116 4.700974 31 C 5.610505 1.356969 4.059853 3.683378 3.672799 32 H 8.042488 6.912404 6.818223 4.792369 3.126616 33 H 6.810639 3.414295 5.070561 4.312000 2.133346 34 H 4.119025 4.772524 5.744942 0.977273 3.239245 35 H 2.847487 2.277996 6.220682 3.355038 4.117422 36 H 2.453658 7.245860 10.610174 6.049560 6.881679 37 H 4.423418 8.706320 11.364021 6.572939 7.289748 38 H 6.768952 10.780682 12.683480 7.976596 8.785338 39 H 7.115224 9.734352 9.769797 5.797446 7.454903 40 H 4.919288 7.364958 7.984470 3.632125 5.624486 41 H 6.569821 4.507258 2.584588 2.261003 3.778035 42 H 8.867450 4.502992 2.590840 5.991345 6.107023 43 H 7.360064 2.554592 4.506142 5.763561 5.427208 44 H 4.183858 2.295709 6.144180 3.359257 2.073762 45 H 3.538137 3.824542 6.766967 2.722165 2.044083 46 H 4.193748 4.642472 5.468678 2.622913 5.180890 47 H 3.433674 4.388279 6.570028 3.939666 5.961081 48 H 4.592901 3.472164 4.882128 3.366740 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445460 6.432303 0.000000 9 N 9.149030 11.236847 7.628255 0.000000 10 C 1.317531 1.358383 5.738709 9.920674 0.000000 11 C 2.200636 1.319478 5.665636 11.311676 2.087734 12 C 2.439809 3.603078 3.364737 10.017541 3.477163 13 C 3.301377 4.419048 2.967207 10.000036 4.296941 14 C 4.615416 5.900607 2.476449 10.045420 5.733860 15 C 5.743493 6.938278 3.180561 10.374742 6.788618 16 C 4.729349 6.442407 1.300655 8.885591 5.999024 17 C 6.068386 8.067826 2.302816 7.749419 7.380537 18 C 5.263791 7.382182 1.381662 6.857085 6.566924 19 C 8.224630 10.370188 6.488162 1.157399 9.081589 20 C 5.637255 7.870895 2.467398 5.383595 6.858443 21 C 6.540794 8.785766 3.729553 4.825827 7.716610 22 C 7.254932 9.499988 4.874467 3.505100 8.323097 23 C 7.174027 9.384124 5.086554 2.591376 8.151183 24 C 6.358070 8.530813 4.254260 3.505677 7.339512 25 C 5.537215 7.735501 2.876109 4.827061 6.652254 26 C 4.023337 4.375622 4.426857 11.337595 4.658133 27 C 4.395884 4.489819 5.188399 11.515011 4.783801 28 C 5.476638 5.062886 6.534336 12.830369 5.627685 29 C 6.166667 5.514155 7.205117 13.913649 6.297676 30 C 5.907885 5.417577 6.682017 13.776858 6.202442 31 C 4.903377 4.866228 5.356602 12.553543 5.430368 32 H 2.098286 2.150987 6.361097 9.624496 1.081058 33 H 3.229561 2.145914 6.159660 12.257529 3.146781 34 H 3.249734 5.038611 1.920253 8.151131 4.392324 35 H 5.092184 6.131811 3.316645 10.936990 6.147900 36 H 6.943236 8.962365 3.345266 7.701447 8.239859 37 H 6.911421 9.106772 4.065521 5.629610 8.110343 38 H 8.082508 10.305701 5.830634 3.487253 9.117758 39 H 6.613640 8.677750 4.894416 3.488348 7.476219 40 H 5.131674 7.227903 2.532285 5.640029 6.225534 41 H 4.191351 4.563349 4.939784 10.716830 4.592957 42 H 7.112041 6.238072 8.277742 14.915930 7.120684 43 H 6.701311 6.082838 7.437765 14.683447 6.967544 44 H 3.265993 3.955299 4.073861 10.944734 4.121077 45 H 2.527094 4.182701 2.756265 9.189251 3.751147 46 H 5.641195 6.969241 3.005520 9.657245 6.671616 47 H 6.641803 7.926097 3.474282 10.554075 7.748228 48 H 6.090605 6.952395 4.187087 11.338838 6.994836 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390883 1.551717 0.000000 14 C 4.799086 2.544448 1.563226 0.000000 15 C 5.897723 3.918833 2.562542 1.535151 0.000000 16 C 5.462588 2.976841 2.526399 1.506936 2.481675 17 C 7.239133 4.809145 4.825280 3.916773 4.665047 18 C 6.686318 4.391021 4.275042 3.672861 4.350972 19 C 10.358258 8.947817 8.922509 8.919789 9.277893 20 C 7.391540 5.362260 5.284941 4.937165 5.489351 21 C 8.368375 6.395494 6.522004 6.142986 6.775326 22 C 9.240775 7.469396 7.586144 7.340203 7.892868 23 C 9.242120 7.658106 7.620221 7.538619 7.942869 24 C 8.367448 6.821740 6.596264 6.599916 6.886111 25 C 7.399771 5.630759 5.345151 5.240326 5.575259 26 C 3.313096 2.515593 1.525463 2.537325 2.998019 27 C 3.738572 3.583921 2.536354 3.621038 3.662679 28 C 4.396226 4.719029 3.806062 4.763666 4.651959 29 C 4.696304 5.076518 4.348396 5.118543 5.091930 30 C 4.359232 4.386267 3.844258 4.417088 4.634286 31 C 3.669150 3.103769 2.557283 3.122677 3.614986 32 H 3.131436 4.463970 5.221962 6.637853 7.638964 33 H 1.080374 2.860667 3.597849 4.874955 5.922370 34 H 4.401345 2.663907 1.930571 2.482072 3.077264 35 H 4.910099 2.738190 2.163839 1.091726 2.153322 36 H 8.162044 5.770280 5.884811 4.952561 5.661570 37 H 8.608925 6.547693 6.810658 6.305300 7.047602 38 H 10.072637 8.327360 8.545161 8.269039 8.869962 39 H 8.617413 7.278278 6.938222 7.076298 7.229194 40 H 6.859557 5.149694 4.633988 4.619263 4.804784 41 H 4.034266 3.830412 2.733403 3.865115 3.816605 42 H 5.526341 6.123468 5.431204 6.168422 6.054749 43 H 4.999843 5.062610 4.689741 5.088637 5.345058 44 H 2.720421 1.089663 2.184900 2.813176 4.225217 45 H 3.297678 1.089281 2.176740 2.737667 4.183380 46 H 6.079490 4.222576 2.784015 2.169331 1.091277 47 H 6.848208 4.710781 3.511999 2.171237 1.091848 48 H 5.883969 4.244498 2.834324 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737621 6.605467 5.699689 0.000000 20 C 3.598319 2.533151 1.473569 4.226195 0.000000 21 C 4.717580 3.027149 2.500937 3.716518 1.399110 22 C 5.973066 4.402214 3.771734 2.451992 2.418991 23 C 6.320152 5.196350 4.265720 1.433977 2.792219 24 C 5.542387 4.933603 3.763193 2.452139 2.418940 25 C 4.161014 3.753897 2.487153 3.717392 1.398328 26 C 3.869692 6.254448 5.761963 10.288622 6.767450 27 C 4.877324 7.243316 6.561826 10.530613 7.377978 28 C 6.126865 8.530672 7.910490 11.866263 8.755299 29 C 6.576014 8.989323 8.553992 12.910301 9.549337 30 C 5.870132 8.219031 7.962919 12.723026 9.093149 31 C 4.531431 6.861582 6.611901 11.479376 7.764595 32 H 6.785354 7.983992 7.082147 8.879684 7.163100 33 H 5.739885 7.647404 7.230508 11.273972 8.085414 34 H 2.440852 4.190186 3.175588 7.094741 3.780942 35 H 2.120347 4.267093 4.331988 9.797990 5.703133 36 H 3.489498 1.079292 2.205135 6.597054 2.932770 37 H 4.820246 2.742043 2.723899 4.581619 2.158302 38 H 6.858817 5.066171 4.644152 2.672939 3.401456 39 H 6.184472 5.870674 4.631903 2.673274 3.401496 40 H 3.784515 4.022149 2.686833 4.590174 2.148067 41 H 4.899784 7.145636 6.290691 9.775343 6.920504 42 H 7.639176 10.054595 9.629523 13.928272 10.619140 43 H 6.510893 8.775346 8.659503 13.611572 9.864698 44 H 3.387662 5.160721 5.010516 9.858992 6.123017 45 H 2.569499 3.956021 3.547175 8.106012 4.479203 46 H 2.769338 4.791538 4.198225 8.597347 5.102184 47 H 2.685143 4.464781 4.392171 9.447851 5.588080 48 H 3.436932 5.698773 5.407212 10.257750 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031925 9.070954 9.026001 7.925388 6.718716 27 C 8.702516 9.609466 9.366224 8.152176 7.069801 28 C 10.082620 10.990886 10.725149 9.490152 8.430828 29 C 10.839166 11.846387 11.706891 10.527277 9.387424 30 C 10.316653 11.422776 11.445326 10.360651 9.133122 31 C 8.963124 10.092016 10.174036 9.140612 7.882444 32 H 7.931231 8.369741 8.092890 7.334953 6.839226 33 H 9.088235 10.046336 10.106834 9.216473 8.167994 34 H 5.105318 5.995981 5.839457 4.726937 3.539294 35 H 6.797059 8.065469 8.393870 7.543037 6.170824 36 H 2.929233 4.246294 5.260325 5.271260 4.275214 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263955 9.056660 8.681806 7.414852 6.433375 42 H 11.915883 12.912366 12.744490 11.544449 10.426047 43 H 11.040897 12.199102 12.305228 11.267232 10.007213 44 H 7.076935 8.229158 8.540111 7.772076 6.543564 45 H 5.409960 6.503178 6.798080 6.086343 4.904979 46 H 6.455305 7.444987 7.325298 6.172246 4.940599 47 H 6.782537 7.941390 8.097154 7.135561 5.821528 48 H 7.837340 8.942406 8.944927 7.837986 6.554850 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626658 5.613904 6.431005 7.190935 7.201847 33 H 3.165160 3.687928 4.092580 4.082410 3.605924 34 H 3.200441 3.617291 4.999639 5.880571 5.636135 35 H 2.762625 4.037353 4.989104 5.046187 4.094157 36 H 7.308987 8.318966 9.601093 10.029726 9.215610 37 H 8.331603 9.142667 10.508531 11.151157 10.504489 38 H 10.046249 10.630509 12.013677 12.839144 12.369050 39 H 8.149373 8.192212 9.477665 10.607365 10.582116 40 H 5.905107 6.139555 7.478531 8.484820 8.322958 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739793 3.987824 4.920176 4.975278 4.040009 45 H 3.460993 4.488566 5.708035 6.129143 5.423376 46 H 3.319645 3.649086 4.727911 5.433663 5.217473 47 H 4.007905 4.724308 5.633946 5.957161 5.405170 48 H 2.671987 3.194761 3.927427 4.236657 3.850512 31 32 33 34 35 31 C 0.000000 32 H 6.467290 0.000000 33 H 3.108947 4.161364 0.000000 34 H 4.434619 5.022921 4.980528 0.000000 35 H 2.827856 7.126657 4.780464 3.484031 0.000000 36 H 7.860833 8.794832 8.574611 5.230822 5.211450 37 H 9.129058 8.392325 9.261766 5.633106 6.806460 38 H 11.022868 9.122407 10.880935 7.018187 8.931576 39 H 9.437877 7.381534 9.493047 5.012934 8.081820 40 H 7.130841 6.478709 7.590266 2.756972 5.632912 41 H 3.363411 5.279550 4.250928 3.182693 4.521244 42 H 3.383811 7.969366 4.846760 6.933344 6.052371 43 H 2.132492 7.987664 4.103465 6.554138 4.562654 44 H 2.799887 5.158746 2.678235 3.644688 2.561453 45 H 4.098892 4.602176 3.784181 2.559242 3.028727 46 H 4.242273 7.414808 6.258618 2.653972 3.060111 47 H 4.428919 8.595975 6.840318 3.882226 2.514209 48 H 3.069603 7.888038 5.750190 3.754943 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.708605 2.455996 0.000000 39 H 6.282676 4.951682 4.298159 0.000000 40 H 4.744352 4.292281 4.950942 2.470237 0.000000 41 H 8.221584 8.815379 10.100062 7.352258 5.457169 42 H 11.090997 12.233414 13.910311 11.583533 9.503188 43 H 9.723058 11.144914 13.113503 11.541532 9.239432 44 H 6.056376 7.087486 9.033015 8.286944 6.107846 45 H 4.864484 5.513146 7.319022 6.656226 4.598746 46 H 5.799103 6.885517 8.468971 6.399498 4.061815 47 H 5.351757 6.962993 8.869527 7.555237 5.164276 48 H 6.691941 8.110879 9.929642 8.105632 5.719846 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478586 5.974379 4.513718 0.000000 45 H 4.571401 7.186901 6.069415 1.770147 0.000000 46 H 3.490852 6.387396 6.050845 4.763312 4.411459 47 H 4.893560 6.870289 5.983381 4.909287 4.829050 48 H 3.557921 5.131733 4.545113 4.417895 4.744955 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299191 0.0724514 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4534532756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1837. Iteration 1 A*A^-1 deviation from orthogonality is 4.31D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1837. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1333 708. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000079 0.000000713 0.000000254 2 9 0.000000366 0.000001106 0.000000663 3 9 -0.000000360 0.000000403 -0.000000065 4 8 -0.000000123 -0.000000107 -0.000000084 5 7 0.000000691 -0.000000205 0.000000341 6 7 0.000000720 -0.000000566 0.000000263 7 7 0.000001115 -0.000000541 0.000000459 8 7 -0.000000234 0.000000124 -0.000000051 9 7 -0.000000467 -0.000002101 -0.000001107 10 6 0.000000901 -0.000000753 0.000000229 11 6 0.000000859 -0.000000035 0.000000640 12 6 0.000000466 0.000000113 0.000000369 13 6 0.000000116 0.000000372 0.000000247 14 6 -0.000000174 0.000000604 0.000000161 15 6 -0.000000613 0.000000824 -0.000000058 16 6 -0.000000059 0.000000391 0.000000097 17 6 -0.000000068 0.000000221 0.000000011 18 6 -0.000000216 -0.000000083 -0.000000172 19 6 -0.000000484 -0.000001719 -0.000001007 20 6 -0.000000227 -0.000000505 -0.000000341 21 6 -0.000000100 -0.000000672 -0.000000306 22 6 -0.000000088 -0.000001129 -0.000000553 23 6 -0.000000366 -0.000001323 -0.000000722 24 6 -0.000000525 -0.000001138 -0.000000738 25 6 -0.000000369 -0.000000808 -0.000000561 26 6 -0.000000046 0.000000574 0.000000265 27 6 -0.000000067 0.000000344 0.000000005 28 6 -0.000000197 0.000000596 0.000000088 29 6 -0.000000059 0.000000978 0.000000355 30 6 0.000000210 0.000001111 0.000000526 31 6 0.000000111 0.000000975 0.000000397 32 1 0.000000983 -0.000001119 0.000000183 33 1 0.000000910 0.000000213 0.000000643 34 1 -0.000000176 -0.000000088 -0.000000186 35 1 -0.000000039 0.000000962 0.000000350 36 1 -0.000000028 0.000000232 0.000000074 37 1 0.000000038 -0.000000488 -0.000000163 38 1 -0.000000068 -0.000001218 -0.000000521 39 1 -0.000000650 -0.000001348 -0.000000936 40 1 -0.000000535 -0.000000613 -0.000000576 41 1 -0.000000289 0.000000091 -0.000000145 42 1 -0.000000053 0.000001095 0.000000414 43 1 0.000000284 0.000001408 0.000000739 44 1 0.000000632 0.000000457 0.000000557 45 1 0.000000505 0.000000055 0.000000335 46 1 -0.000000761 0.000000556 -0.000000271 47 1 -0.000000756 0.000001029 -0.000000080 48 1 -0.000000631 0.000001007 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002101 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000020 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 23 DE= -8.46D-11 DEPred=-3.41D-11 R= 2.48D+00 Trust test= 2.48D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00234 0.00294 0.00345 0.00397 0.00799 Eigenvalues --- 0.00925 0.00997 0.01403 0.01424 0.01637 Eigenvalues --- 0.01815 0.01896 0.02037 0.02118 0.02124 Eigenvalues --- 0.02176 0.02186 0.02213 0.02221 0.02223 Eigenvalues --- 0.02238 0.02239 0.02247 0.02262 0.02265 Eigenvalues --- 0.02276 0.02297 0.02299 0.02329 0.02382 Eigenvalues --- 0.02471 0.02510 0.02546 0.03205 0.04381 Eigenvalues --- 0.04641 0.04942 0.05167 0.05411 0.05518 Eigenvalues --- 0.05605 0.05980 0.06707 0.06738 0.06986 Eigenvalues --- 0.07381 0.08373 0.08557 0.09549 0.12760 Eigenvalues --- 0.15027 0.15702 0.15758 0.15972 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16038 0.16059 0.16175 0.17035 0.17299 Eigenvalues --- 0.18744 0.19391 0.20795 0.22032 0.22191 Eigenvalues --- 0.22381 0.22997 0.23252 0.23333 0.23677 Eigenvalues --- 0.24056 0.24160 0.24569 0.24840 0.24985 Eigenvalues --- 0.24996 0.25156 0.25708 0.25858 0.26208 Eigenvalues --- 0.27624 0.29110 0.29573 0.30213 0.30677 Eigenvalues --- 0.31908 0.32936 0.33983 0.34548 0.34668 Eigenvalues --- 0.34706 0.34924 0.34960 0.35131 0.35486 Eigenvalues --- 0.35534 0.35569 0.35586 0.35602 0.35634 Eigenvalues --- 0.35834 0.35924 0.36068 0.36248 0.36391 Eigenvalues --- 0.38474 0.40409 0.40583 0.42358 0.42752 Eigenvalues --- 0.43299 0.43727 0.45841 0.46098 0.46839 Eigenvalues --- 0.46972 0.47137 0.47284 0.47441 0.47908 Eigenvalues --- 0.48283 0.48627 0.49531 0.51106 0.52002 Eigenvalues --- 0.52633 0.53167 0.54018 0.55791 0.60021 Eigenvalues --- 0.64748 0.66768 1.30756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-5.30855184D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33746786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 -0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 -0.00000 0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 0.00000 0.00000 -0.00000 -0.00000 2.25997 A6 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 0.00000 0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 -0.00000 0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.89735 -0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 -0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 -0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 0.00000 0.00000 0.00000 0.00000 1.91525 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 0.00000 0.00000 0.00000 0.00000 1.86985 A24 1.91186 -0.00000 0.00000 -0.00000 -0.00000 1.91186 A25 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A26 1.92793 0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 -0.00000 0.00000 0.00000 0.00000 1.94766 A28 1.93272 0.00000 0.00000 0.00000 0.00000 1.93272 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90145 0.00000 0.00000 -0.00000 -0.00000 1.90145 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92382 -0.00000 0.00000 -0.00000 -0.00000 1.92382 A34 1.92587 0.00000 0.00000 0.00000 0.00000 1.92587 A35 1.93359 0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A37 1.89557 -0.00000 0.00000 -0.00000 -0.00000 1.89557 A38 1.88809 -0.00000 0.00000 -0.00000 -0.00000 1.88809 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-9.853332D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978040 7.926456 6.673605 2 9 0 -1.989428 10.819142 2.821689 3 9 0 2.367594 9.376300 -0.054877 4 8 0 1.084487 8.418463 4.469847 5 7 0 1.125850 11.197426 5.089308 6 7 0 2.143061 10.918450 5.935887 7 7 0 2.702412 12.622716 4.566929 8 7 0 -0.492321 7.381524 6.489975 9 7 0 3.769263 4.254673 11.990156 10 6 0 3.060252 11.796401 5.583964 11 6 0 1.480541 12.212793 4.284056 12 6 0 -0.101851 10.427957 5.115852 13 6 0 -0.055094 9.191366 4.179647 14 6 0 -1.351166 8.339214 4.373843 15 6 0 -1.368854 7.117858 3.443969 16 6 0 -1.478308 7.879559 5.803321 17 6 0 -2.193831 7.228733 8.034152 18 6 0 -0.874516 7.012778 7.765492 19 6 0 2.985377 4.722504 11.278657 20 6 0 0.121034 6.429869 8.682280 21 6 0 -0.114461 6.371397 10.060189 22 6 0 0.818213 5.810074 10.914167 23 6 0 2.013890 5.301876 10.397277 24 6 0 2.264424 5.361922 9.023806 25 6 0 1.322502 5.922422 8.178005 26 6 0 0.069755 9.649394 2.729936 27 6 0 1.178932 9.295029 1.966160 28 6 0 1.283350 9.734480 0.658325 29 6 0 0.320499 10.524927 0.057863 30 6 0 -0.791308 10.885700 0.808364 31 6 0 -0.893046 10.445726 2.114673 32 1 0 4.018694 11.847769 6.081394 33 1 0 0.825719 12.618000 3.526280 34 1 0 0.912957 7.973641 5.322942 35 1 0 -2.207703 8.974683 4.140625 36 1 0 -2.744092 7.002961 8.934769 37 1 0 -1.027551 6.782178 10.475294 38 1 0 0.628874 5.770850 11.980416 39 1 0 3.191707 4.967739 8.624664 40 1 0 1.511280 5.963621 7.112560 41 1 0 1.953995 8.677642 2.398876 42 1 0 0.440846 10.847468 -0.969076 43 1 0 -1.579820 11.502623 0.394548 44 1 0 -0.929736 11.081086 4.841271 45 1 0 -0.240110 10.104687 6.146830 46 1 0 -0.486673 6.499196 3.616887 47 1 0 -2.259789 6.513953 3.627453 48 1 0 -1.377169 7.427784 2.397712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917544 0.000000 3 F 8.714949 5.416648 0.000000 4 O 4.647876 4.234222 4.799682 0.000000 5 N 5.481894 3.871712 5.596523 2.847469 0.000000 6 N 5.976783 5.175476 6.190145 3.085415 1.352495 7 N 7.665538 5.320912 5.657952 4.505868 2.188579 8 N 2.551367 5.245462 7.415749 2.764504 4.375095 9 N 9.342045 12.661578 13.163532 9.005566 10.139584 10 C 7.254294 5.838191 6.175208 4.068829 2.084555 11 C 6.630353 4.015155 5.259173 3.819465 1.343580 12 C 4.117835 2.996524 5.825855 2.421319 1.449150 13 C 4.045175 2.869730 4.882091 1.407210 2.499278 14 C 2.847103 2.994429 5.875227 2.438832 3.849269 15 C 3.697818 3.804189 5.594957 2.960217 5.057032 16 C 1.734586 4.218119 7.165870 2.938791 4.277815 17 C 1.718398 6.332660 9.531581 4.986692 5.953395 18 C 2.540047 6.338188 8.789522 4.083494 5.354877 19 C 8.187439 11.551536 12.267375 7.977054 9.148251 20 C 3.984823 7.620125 9.490333 4.756821 6.053818 21 C 4.699707 8.700219 10.839954 6.072881 7.038365 22 C 6.072312 9.922792 11.637804 6.957288 7.940226 23 C 6.758219 10.190992 11.223795 6.761016 7.982522 24 C 6.291559 9.292081 9.927153 5.610102 7.129498 25 C 4.977353 7.977272 8.988984 4.476305 6.115913 26 C 5.273528 2.370014 3.620750 2.360542 3.013035 27 C 6.427554 3.618475 2.346085 2.654381 3.657320 28 C 7.590256 4.070346 1.346305 4.037220 4.668900 29 C 7.835844 3.614009 2.350033 4.948380 5.139677 30 C 6.923870 2.343800 3.605848 4.797116 4.700973 31 C 5.610506 1.356969 4.059853 3.683378 3.672798 32 H 8.042494 6.912401 6.818220 4.792369 3.126616 33 H 6.810641 3.414293 5.070571 4.312005 2.133346 34 H 4.119026 4.772524 5.744943 0.977273 3.239244 35 H 2.847487 2.277996 6.220682 3.355038 4.117421 36 H 2.453658 7.245860 10.610175 6.049561 6.881683 37 H 4.423418 8.706317 11.364022 6.572939 7.289746 38 H 6.768952 10.780679 12.683482 7.976596 8.785333 39 H 7.115224 9.734351 9.769801 5.797446 7.454898 40 H 4.919289 7.364959 7.984473 3.632125 5.624484 41 H 6.569821 4.507258 2.584588 2.261003 3.778036 42 H 8.867450 4.502992 2.590840 5.991346 6.107022 43 H 7.360065 2.554592 4.506142 5.763561 5.427206 44 H 4.183861 2.295708 6.144181 3.359257 2.073762 45 H 3.538142 3.824542 6.766967 2.722164 2.044083 46 H 4.193746 4.642472 5.468677 2.622913 5.180890 47 H 3.433670 4.388280 6.570027 3.939666 5.961081 48 H 4.592899 3.472165 4.882127 3.366740 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445458 6.432302 0.000000 9 N 9.149024 11.236841 7.628255 0.000000 10 C 1.317531 1.358383 5.738708 9.920668 0.000000 11 C 2.200636 1.319478 5.665635 11.311671 2.087733 12 C 2.439809 3.603078 3.364734 10.017535 3.477163 13 C 3.301376 4.419048 2.967206 10.000035 4.296941 14 C 4.615416 5.900607 2.476449 10.045421 5.733860 15 C 5.743493 6.938279 3.180563 10.374747 6.788618 16 C 4.729350 6.442408 1.300655 8.885591 5.999025 17 C 6.068390 8.067830 2.302816 7.749418 7.380542 18 C 5.263792 7.382183 1.381662 6.857085 6.566926 19 C 8.224624 10.370183 6.488162 1.157399 9.081583 20 C 5.637254 7.870894 2.467398 5.383594 6.858443 21 C 6.540793 8.785764 3.729552 4.825827 7.716609 22 C 7.254930 9.499985 4.874466 3.505100 8.323095 23 C 7.174022 9.384120 5.086554 2.591376 8.151178 24 C 6.358065 8.530810 4.254260 3.505677 7.339508 25 C 5.537212 7.735500 2.876109 4.827061 6.652252 26 C 4.023335 4.375622 4.426857 11.337594 4.658132 27 C 4.395881 4.489821 5.188400 11.515012 4.783799 28 C 5.476636 5.062887 6.534336 12.830371 5.627683 29 C 6.166664 5.514155 7.205118 13.913650 6.297673 30 C 5.907883 5.417575 6.682017 13.776857 6.202439 31 C 4.903375 4.866227 5.356602 12.553542 5.430366 32 H 2.098286 2.150987 6.361096 9.624489 1.081058 33 H 3.229561 2.145914 6.159659 12.257524 3.146780 34 H 3.249732 5.038611 1.920253 8.151131 4.392323 35 H 5.092184 6.131811 3.316645 10.936989 6.147900 36 H 6.943242 8.962370 3.345265 7.701446 8.239865 37 H 6.911422 9.106771 4.065520 5.629610 8.110344 38 H 8.082505 10.305698 5.830634 3.487253 9.117755 39 H 6.613634 8.677747 4.894416 3.488348 7.476213 40 H 5.131670 7.227902 2.532287 5.640029 6.225531 41 H 4.191349 4.563353 4.939784 10.716833 4.592956 42 H 7.112038 6.238072 8.277742 14.915931 7.120681 43 H 6.701308 6.082835 7.437765 14.683446 6.967540 44 H 3.265994 3.955298 4.073858 10.944727 4.121077 45 H 2.527096 4.182701 2.756261 9.189244 3.751147 46 H 5.641194 6.969242 3.005523 9.657251 6.671616 47 H 6.641803 7.926098 3.474285 10.554081 7.748228 48 H 6.090603 6.952395 4.187089 11.338843 6.994836 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390885 1.551717 0.000000 14 C 4.799087 2.544448 1.563226 0.000000 15 C 5.897725 3.918833 2.562542 1.535151 0.000000 16 C 5.462589 2.976841 2.526400 1.506936 2.481675 17 C 7.239135 4.809146 4.825281 3.916773 4.665046 18 C 6.686318 4.391020 4.275042 3.672861 4.350974 19 C 10.358253 8.947812 8.922508 8.919790 9.277898 20 C 7.391539 5.362257 5.284941 4.937165 5.489353 21 C 8.368372 6.395491 6.522003 6.142985 6.775328 22 C 9.240771 7.469392 7.586143 7.340203 7.892871 23 C 9.242116 7.658101 7.620220 7.538619 7.942873 24 C 8.367445 6.821736 6.596263 6.599918 6.886116 25 C 7.399769 5.630756 5.345151 5.240327 5.575263 26 C 3.313098 2.515593 1.525463 2.537325 2.998019 27 C 3.738577 3.583922 2.536354 3.621038 3.662678 28 C 4.396230 4.719030 3.806062 4.763666 4.651958 29 C 4.696306 5.076518 4.348396 5.118543 5.091930 30 C 4.359232 4.386266 3.844259 4.417089 4.634287 31 C 3.669150 3.103769 2.557283 3.122678 3.614987 32 H 3.131435 4.463970 5.221961 6.637853 7.638963 33 H 1.080374 2.860667 3.597852 4.874957 5.922372 34 H 4.401346 2.663905 1.930570 2.482073 3.077266 35 H 4.910099 2.738190 2.163839 1.091726 2.153322 36 H 8.162046 5.770282 5.884812 4.952561 5.661568 37 H 8.608922 6.547690 6.810656 6.305299 7.047603 38 H 10.072632 8.327355 8.545159 8.269039 8.869964 39 H 8.617411 7.278274 6.938222 7.076299 7.229199 40 H 6.859557 5.149692 4.633988 4.619265 4.804789 41 H 4.034272 3.830413 2.733403 3.865115 3.816605 42 H 5.526344 6.123468 5.431204 6.168422 6.054749 43 H 4.999842 5.062609 4.689741 5.088638 5.345058 44 H 2.720420 1.089663 2.184900 2.813175 4.225217 45 H 3.297677 1.089281 2.176740 2.737667 4.183380 46 H 6.079493 4.222576 2.784015 2.169331 1.091277 47 H 6.848209 4.710781 3.511999 2.171237 1.091848 48 H 5.883971 4.244498 2.834324 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737621 6.605467 5.699689 0.000000 20 C 3.598319 2.533151 1.473569 4.226195 0.000000 21 C 4.717579 3.027149 2.500937 3.716518 1.399110 22 C 5.973066 4.402214 3.771734 2.451991 2.418991 23 C 6.320152 5.196350 4.265720 1.433977 2.792218 24 C 5.542388 4.933602 3.763193 2.452138 2.418940 25 C 4.161015 3.753897 2.487154 3.717392 1.398328 26 C 3.869692 6.254449 5.761963 10.288622 6.767450 27 C 4.877324 7.243317 6.561827 10.530614 7.377979 28 C 6.126865 8.530672 7.910491 11.866265 8.755301 29 C 6.576014 8.989323 8.553993 12.910302 9.549338 30 C 5.870132 8.219032 7.962919 12.723025 9.093149 31 C 4.531431 6.861582 6.611901 11.479375 7.764595 32 H 6.785356 7.983998 7.082149 8.879679 7.163100 33 H 5.739885 7.647404 7.230507 11.273967 8.085412 34 H 2.440853 4.190188 3.175589 7.094741 3.780942 35 H 2.120347 4.267093 4.331988 9.797989 5.703133 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820245 2.742043 2.723899 4.581619 2.158302 38 H 6.858817 5.066171 4.644152 2.672938 3.401456 39 H 6.184473 5.870674 4.631903 2.673274 3.401496 40 H 3.784516 4.022149 2.686833 4.590174 2.148067 41 H 4.899784 7.145637 6.290692 9.775345 6.920505 42 H 7.639176 10.054595 9.629523 13.928273 10.619141 43 H 6.510893 8.775346 8.659503 13.611571 9.864697 44 H 3.387661 5.160721 5.010514 9.858986 6.123013 45 H 2.569500 3.956024 3.547174 8.106005 4.479199 46 H 2.769338 4.791538 4.198227 8.597353 5.102188 47 H 2.685143 4.464779 4.392172 9.447856 5.588083 48 H 3.436932 5.698773 5.407213 10.257755 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031924 9.070954 9.026001 7.925389 6.718717 27 C 8.702517 9.609467 9.366225 8.152178 7.069803 28 C 10.082621 10.990887 10.725150 9.490155 8.430830 29 C 10.839166 11.846387 11.706892 10.527279 9.387426 30 C 10.316652 11.422775 11.445326 10.360652 9.133123 31 C 8.963123 10.092015 10.174036 9.140613 7.882444 32 H 7.931231 8.369739 8.092886 7.334949 6.839223 33 H 9.088232 10.046332 10.106830 9.216471 8.167993 34 H 5.105318 5.995981 5.839457 4.726937 3.539295 35 H 6.797057 8.065468 8.393869 7.543037 6.170825 36 H 2.929233 4.246294 5.260325 5.271259 4.275213 37 H 1.083876 2.131768 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263957 9.056662 8.681809 7.414854 6.433378 42 H 11.915883 12.912366 12.744491 11.544451 10.426049 43 H 11.040896 12.199101 12.305227 11.267232 10.007214 44 H 7.076930 8.229152 8.540105 7.772071 6.543560 45 H 5.409956 6.503172 6.798074 6.086338 4.904974 46 H 6.455309 7.444992 7.325304 6.172252 4.940605 47 H 6.782540 7.941394 8.097159 7.135566 5.821533 48 H 7.837342 8.942409 8.944932 7.837991 6.554855 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374712 2.713581 2.389442 1.382162 32 H 5.626655 5.613901 6.431001 7.190931 7.201843 33 H 3.165165 3.687936 4.092588 4.082415 3.605927 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762625 4.037353 4.989104 5.046187 4.094157 36 H 7.308987 8.318967 9.601094 10.029726 9.215610 37 H 8.331602 9.142667 10.508531 11.151156 10.504487 38 H 10.046248 10.630509 12.013677 12.839143 12.369048 39 H 8.149374 8.192215 9.477668 10.607367 10.582118 40 H 5.905109 6.139558 7.478534 8.484823 8.322960 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739793 3.987825 4.920176 4.975278 4.040010 45 H 3.460993 4.488566 5.708035 6.129143 5.423377 46 H 3.319645 3.649086 4.727910 5.433663 5.217473 47 H 4.007905 4.724307 5.633946 5.957161 5.405170 48 H 2.671987 3.194760 3.927426 4.236657 3.850513 31 32 33 34 35 31 C 0.000000 32 H 6.467286 0.000000 33 H 3.108949 4.161364 0.000000 34 H 4.434619 5.022920 4.980530 0.000000 35 H 2.827856 7.126656 4.780463 3.484031 0.000000 36 H 7.860833 8.794839 8.574612 5.230824 5.211450 37 H 9.129056 8.392327 9.261762 5.633106 6.806458 38 H 11.022866 9.122406 10.880930 7.018187 8.931575 39 H 9.437877 7.381527 9.493045 5.012935 8.081820 40 H 7.130843 6.478705 7.590267 2.756973 5.632914 41 H 3.363411 5.279548 4.250937 3.182694 4.521244 42 H 3.383811 7.969362 4.846766 6.933345 6.052370 43 H 2.132492 7.987660 4.103466 6.554138 4.562655 44 H 2.799887 5.158747 2.678233 3.644686 2.561452 45 H 4.098892 4.602177 3.784180 2.559241 3.028727 46 H 4.242274 7.414807 6.258622 2.653974 3.060111 47 H 4.428919 8.595974 6.840320 3.882227 2.514209 48 H 3.069603 7.888037 5.750194 3.754944 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316998 0.000000 38 H 4.708606 2.455996 0.000000 39 H 6.282675 4.951682 4.298159 0.000000 40 H 4.744351 4.292281 4.950942 2.470237 0.000000 41 H 8.221585 8.815380 10.100064 7.352261 5.457171 42 H 11.090997 12.233413 13.910311 11.583536 9.503191 43 H 9.723058 11.144912 13.113500 11.541533 9.239433 44 H 6.056378 7.087481 9.033009 8.286939 6.107844 45 H 4.864487 5.513142 7.319017 6.656220 4.598742 46 H 5.799102 6.885519 8.468975 6.399505 4.061821 47 H 5.351755 6.962994 8.869530 7.555244 5.164281 48 H 6.691940 8.110880 9.929645 8.105638 5.719851 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478587 5.974380 4.513718 0.000000 45 H 4.571401 7.186901 6.069415 1.770147 0.000000 46 H 3.490851 6.387396 6.050845 4.763312 4.411459 47 H 4.893559 6.870288 5.983382 4.909287 4.829051 48 H 3.557920 5.131733 4.545113 4.417895 4.744955 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299191 0.0724514 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4533930145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000006 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 567. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 567. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2414 2236. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000045 0.000000696 0.000000250 2 9 0.000000377 0.000001093 0.000000633 3 9 -0.000000319 0.000000402 -0.000000094 4 8 -0.000000120 -0.000000048 -0.000000120 5 7 0.000000689 0.000000043 0.000000395 6 7 0.000000778 -0.000000647 0.000000187 7 7 0.000000946 -0.000000405 0.000000530 8 7 -0.000000232 0.000000053 -0.000000118 9 7 -0.000000561 -0.000002046 -0.000001198 10 6 0.000000918 -0.000000836 0.000000320 11 6 0.000000916 -0.000000270 0.000000415 12 6 0.000000485 0.000000121 0.000000404 13 6 0.000000020 0.000000406 0.000000125 14 6 -0.000000184 0.000000646 0.000000153 15 6 -0.000000607 0.000000863 -0.000000043 16 6 -0.000000076 0.000000435 0.000000073 17 6 -0.000000131 0.000000226 0.000000053 18 6 -0.000000121 -0.000000037 -0.000000154 19 6 -0.000000193 -0.000001890 -0.000000742 20 6 -0.000000241 -0.000000523 -0.000000285 21 6 -0.000000125 -0.000000640 -0.000000390 22 6 -0.000000253 -0.000001073 -0.000000501 23 6 -0.000000441 -0.000001292 -0.000000791 24 6 -0.000000471 -0.000001132 -0.000000894 25 6 -0.000000457 -0.000000756 -0.000000578 26 6 0.000000026 0.000000560 0.000000223 27 6 -0.000000161 0.000000387 0.000000030 28 6 -0.000000233 0.000000572 0.000000199 29 6 -0.000000009 0.000000957 0.000000318 30 6 0.000000161 0.000001121 0.000000529 31 6 0.000000156 0.000000910 0.000000539 32 1 0.000000993 -0.000001115 0.000000191 33 1 0.000000936 0.000000206 0.000000677 34 1 -0.000000160 -0.000000153 -0.000000126 35 1 -0.000000016 0.000000936 0.000000348 36 1 -0.000000033 0.000000223 0.000000074 37 1 0.000000058 -0.000000520 -0.000000164 38 1 -0.000000064 -0.000001247 -0.000000488 39 1 -0.000000614 -0.000001343 -0.000000926 40 1 -0.000000519 -0.000000596 -0.000000577 41 1 -0.000000291 0.000000100 -0.000000154 42 1 -0.000000052 0.000001103 0.000000395 43 1 0.000000268 0.000001426 0.000000725 44 1 0.000000637 0.000000463 0.000000560 45 1 0.000000497 0.000000044 0.000000353 46 1 -0.000000752 0.000000542 -0.000000269 47 1 -0.000000751 0.000001033 -0.000000076 48 1 -0.000000629 0.000001003 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002046 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000029 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 24 Trust test= 0.00D+00 RLast= 1.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00233 0.00290 0.00324 0.00396 0.00800 Eigenvalues --- 0.00932 0.00997 0.01392 0.01432 0.01636 Eigenvalues --- 0.01815 0.01896 0.02032 0.02118 0.02124 Eigenvalues --- 0.02176 0.02186 0.02213 0.02221 0.02223 Eigenvalues --- 0.02237 0.02238 0.02247 0.02262 0.02265 Eigenvalues --- 0.02276 0.02297 0.02299 0.02329 0.02375 Eigenvalues --- 0.02477 0.02514 0.02547 0.03207 0.04381 Eigenvalues --- 0.04646 0.04948 0.05165 0.05409 0.05521 Eigenvalues --- 0.05605 0.05979 0.06739 0.06766 0.06996 Eigenvalues --- 0.07381 0.08380 0.08554 0.09542 0.12762 Eigenvalues --- 0.15033 0.15706 0.15780 0.15974 0.15993 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16037 0.16064 0.16182 0.17049 0.17306 Eigenvalues --- 0.18735 0.19399 0.20761 0.22032 0.22215 Eigenvalues --- 0.22387 0.22998 0.23275 0.23341 0.23672 Eigenvalues --- 0.24103 0.24165 0.24567 0.24843 0.24987 Eigenvalues --- 0.24995 0.25154 0.25716 0.25862 0.26227 Eigenvalues --- 0.27676 0.29113 0.29577 0.30230 0.30666 Eigenvalues --- 0.31927 0.32945 0.33968 0.34544 0.34668 Eigenvalues --- 0.34708 0.34921 0.34958 0.35124 0.35483 Eigenvalues --- 0.35534 0.35568 0.35586 0.35603 0.35641 Eigenvalues --- 0.35837 0.35922 0.36067 0.36255 0.36391 Eigenvalues --- 0.38544 0.40442 0.40585 0.42341 0.42758 Eigenvalues --- 0.43319 0.43745 0.45872 0.46098 0.46856 Eigenvalues --- 0.46937 0.47094 0.47284 0.47443 0.47931 Eigenvalues --- 0.48287 0.48629 0.49538 0.51187 0.52001 Eigenvalues --- 0.52629 0.53170 0.54017 0.55800 0.60045 Eigenvalues --- 0.64840 0.66798 1.30844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.31413372D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33194565D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 -0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 -0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 -0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 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 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.190888D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978045 7.926443 6.673602 2 9 0 -1.989426 10.819146 2.821691 3 9 0 2.367590 9.376293 -0.054880 4 8 0 1.084485 8.418461 4.469846 5 7 0 1.125856 11.197424 5.089306 6 7 0 2.143069 10.918444 5.935882 7 7 0 2.702420 12.622712 4.566928 8 7 0 -0.492320 7.381530 6.489978 9 7 0 3.769265 4.254681 11.990159 10 6 0 3.060261 11.796394 5.583959 11 6 0 1.480548 12.212790 4.284054 12 6 0 -0.101847 10.427959 5.115852 13 6 0 -0.055094 9.191367 4.179647 14 6 0 -1.351168 8.339218 4.373845 15 6 0 -1.368862 7.117863 3.443970 16 6 0 -1.478309 7.879561 5.803323 17 6 0 -2.193835 7.228720 8.034148 18 6 0 -0.874518 7.012776 7.765493 19 6 0 2.985378 4.722511 11.278660 20 6 0 0.121034 6.429870 8.682281 21 6 0 -0.114470 6.371382 10.060188 22 6 0 0.818204 5.810061 10.914166 23 6 0 2.013891 5.301881 10.397280 24 6 0 2.264433 5.361943 9.023810 25 6 0 1.322510 5.922441 8.178008 26 6 0 0.069755 9.649394 2.729936 27 6 0 1.178930 9.295026 1.966159 28 6 0 1.283347 9.734476 0.658324 29 6 0 0.320497 10.524924 0.057862 30 6 0 -0.791309 10.885700 0.808365 31 6 0 -0.893046 10.445728 2.114674 32 1 0 4.018704 11.847760 6.081388 33 1 0 0.825726 12.618000 3.526281 34 1 0 0.912956 7.973642 5.322943 35 1 0 -2.207703 8.974690 4.140630 36 1 0 -2.744098 7.002941 8.934763 37 1 0 -1.027567 6.782148 10.475292 38 1 0 0.628859 5.770823 11.980414 39 1 0 3.191723 4.967775 8.624670 40 1 0 1.511295 5.963653 7.112566 41 1 0 1.953992 8.677638 2.398875 42 1 0 0.440843 10.847464 -0.969078 43 1 0 -1.579820 11.502625 0.394549 44 1 0 -0.929730 11.081089 4.841271 45 1 0 -0.240107 10.104690 6.146830 46 1 0 -0.486682 6.499199 3.616885 47 1 0 -2.259798 6.513961 3.627455 48 1 0 -1.377179 7.427791 2.397713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917551 0.000000 3 F 8.714949 5.416648 0.000000 4 O 4.647878 4.234222 4.799681 0.000000 5 N 5.481907 3.871712 5.596524 2.847469 0.000000 6 N 5.976797 5.175477 6.190143 3.085414 1.352495 7 N 7.665552 5.320913 5.657955 4.505870 2.188579 8 N 2.551367 5.245461 7.415749 2.764503 4.375091 9 N 9.342045 12.661577 13.163532 9.005566 10.139579 10 C 7.254307 5.838191 6.175208 4.068829 2.084555 11 C 6.630366 4.015155 5.259174 3.819466 1.343580 12 C 4.117848 2.996524 5.825855 2.421320 1.449150 13 C 4.045180 2.869730 4.882091 1.407210 2.499278 14 C 2.847102 2.994428 5.875227 2.438832 3.849269 15 C 3.697809 3.804185 5.594955 2.960218 5.057031 16 C 1.734587 4.218120 7.165869 2.938790 4.277816 17 C 1.718398 6.332665 9.531581 4.986694 5.953407 18 C 2.540047 6.338190 8.789522 4.083495 5.354881 19 C 8.187439 11.551536 12.267375 7.977054 9.148247 20 C 3.984823 7.620125 9.490332 4.756821 6.053818 21 C 4.699707 8.700224 10.839959 6.072886 7.038377 22 C 6.072312 9.922796 11.637808 6.957293 7.940235 23 C 6.758219 10.190991 11.223795 6.761016 7.982519 24 C 6.291559 9.292075 9.927148 5.610095 7.129482 25 C 4.977353 7.977267 8.988979 4.476298 6.115898 26 C 5.273532 2.370014 3.620750 2.360542 3.013035 27 C 6.427556 3.618475 2.346085 2.654380 3.657320 28 C 7.590258 4.070346 1.346305 4.037219 4.668900 29 C 7.835846 3.614009 2.350033 4.948380 5.139678 30 C 6.923873 2.343800 3.605848 4.797116 4.700974 31 C 5.610511 1.356969 4.059853 3.683378 3.672799 32 H 8.042508 6.912401 6.818219 4.792369 3.126616 33 H 6.810654 3.414294 5.070575 4.312007 2.133346 34 H 4.119028 4.772524 5.744943 0.977273 3.239242 35 H 2.847489 2.277996 6.220683 3.355038 4.117420 36 H 2.453658 7.245867 10.610175 6.049564 6.881698 37 H 4.423417 8.706327 11.364030 6.572949 7.289769 38 H 6.768952 10.780686 12.683489 7.976604 8.785349 39 H 7.115225 9.734342 9.769791 5.797435 7.454873 40 H 4.919289 7.364949 7.984462 3.632109 5.624456 41 H 6.569822 4.507258 2.584588 2.261003 3.778036 42 H 8.867452 4.502992 2.590841 5.991345 6.107023 43 H 7.360069 2.554592 4.506142 5.763561 5.427207 44 H 4.183877 2.295707 6.144179 3.359257 2.073762 45 H 3.538156 3.824541 6.766967 2.722166 2.044084 46 H 4.193737 4.642469 5.468674 2.622913 5.180890 47 H 3.433656 4.388277 6.570027 3.939666 5.961081 48 H 4.592891 3.472160 4.882127 3.366742 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445454 6.432299 0.000000 9 N 9.149018 11.236835 7.628256 0.000000 10 C 1.317531 1.358383 5.738704 9.920661 0.000000 11 C 2.200636 1.319478 5.665632 11.311666 2.087734 12 C 2.439810 3.603078 3.364731 10.017533 3.477164 13 C 3.301375 4.419049 2.967205 10.000034 4.296941 14 C 4.615414 5.900607 2.476450 10.045422 5.733859 15 C 5.743492 6.938280 3.180568 10.374754 6.788618 16 C 4.729351 6.442410 1.300655 8.885591 5.999027 17 C 6.068403 8.067842 2.302816 7.749419 7.380555 18 C 5.263796 7.382186 1.381662 6.857085 6.566930 19 C 8.224619 10.370178 6.488162 1.157399 9.081577 20 C 5.637254 7.870895 2.467398 5.383595 6.858443 21 C 6.540807 8.785778 3.729553 4.825827 7.716624 22 C 7.254941 9.499996 4.874467 3.505100 8.323107 23 C 7.174018 9.384116 5.086555 2.591376 8.151174 24 C 6.358045 8.530791 4.254260 3.505677 7.339487 25 C 5.537192 7.735482 2.876108 4.827062 6.652232 26 C 4.023333 4.375624 4.426856 11.337594 4.658131 27 C 4.395879 4.489823 5.188399 11.515012 4.783799 28 C 5.476634 5.062890 6.534335 12.830371 5.627683 29 C 6.166663 5.514158 7.205117 13.913650 6.297673 30 C 5.907883 5.417577 6.682016 13.776857 6.202440 31 C 4.903374 4.866228 5.356601 12.553542 5.430366 32 H 2.098287 2.150987 6.361092 9.624481 1.081058 33 H 3.229561 2.145914 6.159657 12.257519 3.146781 34 H 3.249728 5.038610 1.920252 8.151131 4.392321 35 H 5.092183 6.131810 3.316645 10.936989 6.147899 36 H 6.943259 8.962386 3.345266 7.701446 8.239882 37 H 6.911448 9.106797 4.065522 5.629610 8.110371 38 H 8.082524 10.305717 5.830635 3.487253 9.117776 39 H 6.613601 8.677716 4.894415 3.488348 7.476178 40 H 5.131635 7.227870 2.532285 5.640029 6.225496 41 H 4.191346 4.563355 4.939784 10.716833 4.592955 42 H 7.112037 6.238075 8.277742 14.915931 7.120682 43 H 6.701309 6.082838 7.437764 14.683446 6.967541 44 H 3.265994 3.955297 4.073856 10.944725 4.121077 45 H 2.527097 4.182701 2.756258 9.189242 3.751148 46 H 5.641193 6.969244 3.005529 9.657260 6.671616 47 H 6.641802 7.926099 3.474290 10.554088 7.748228 48 H 6.090603 6.952397 4.187093 11.338850 6.994836 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390885 1.551717 0.000000 14 C 4.799087 2.544447 1.563226 0.000000 15 C 5.897725 3.918832 2.562542 1.535151 0.000000 16 C 5.462590 2.976843 2.526400 1.506936 2.481674 17 C 7.239147 4.809157 4.825285 3.916773 4.665041 18 C 6.686321 4.391023 4.275044 3.672862 4.350974 19 C 10.358249 8.947810 8.922507 8.919791 9.277904 20 C 7.391539 5.362258 5.284941 4.937166 5.489356 21 C 8.368384 6.395501 6.522009 6.142987 6.775328 22 C 9.240781 7.469399 7.586147 7.340205 7.892873 23 C 9.242112 7.658100 7.620220 7.538620 7.942879 24 C 8.367429 6.821725 6.596257 6.599917 6.886124 25 C 7.399753 5.630745 5.345144 5.240327 5.575271 26 C 3.313099 2.515593 1.525463 2.537325 2.998018 27 C 3.738578 3.583922 2.536354 3.621038 3.662678 28 C 4.396232 4.719030 3.806062 4.763666 4.651956 29 C 4.696308 5.076518 4.348396 5.118543 5.091927 30 C 4.359234 4.386267 3.844259 4.417088 4.634283 31 C 3.669151 3.103769 2.557283 3.122677 3.614984 32 H 3.131436 4.463970 5.221961 6.637852 7.638963 33 H 1.080374 2.860666 3.597854 4.874957 5.922373 34 H 4.401344 2.663904 1.930570 2.482074 3.077270 35 H 4.910098 2.738189 2.163838 1.091726 2.153322 36 H 8.162062 5.770295 5.884817 4.952560 5.661562 37 H 8.608945 6.547708 6.810666 6.305302 7.047600 38 H 10.072649 8.327367 8.545167 8.269041 8.869965 39 H 8.617384 7.278256 6.938212 7.076298 7.229210 40 H 6.859529 5.149671 4.633975 4.619263 4.804800 41 H 4.034273 3.830413 2.733403 3.865115 3.816605 42 H 5.526346 6.123469 5.431204 6.168422 6.054746 43 H 4.999844 5.062610 4.689741 5.088637 5.345054 44 H 2.720419 1.089663 2.184900 2.813175 4.225216 45 H 3.297677 1.089281 2.176740 2.737667 4.183380 46 H 6.079493 4.222577 2.784014 2.169331 1.091277 47 H 6.848209 4.710781 3.511999 2.171237 1.091848 48 H 5.883970 4.244497 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699689 0.000000 20 C 3.598319 2.533151 1.473568 4.226195 0.000000 21 C 4.717580 3.027148 2.500937 3.716518 1.399110 22 C 5.973066 4.402213 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542387 4.933603 3.763193 2.452139 2.418940 25 C 4.161014 3.753897 2.487153 3.717392 1.398328 26 C 3.869692 6.254452 5.761964 10.288621 6.767450 27 C 4.877324 7.243318 6.561828 10.530614 7.377979 28 C 6.126865 8.530674 7.910491 11.866265 8.755301 29 C 6.576014 8.989325 8.553993 12.910302 9.549338 30 C 5.870132 8.219035 7.962920 12.723025 9.093149 31 C 4.531432 6.861586 6.611902 11.479374 7.764595 32 H 6.785357 7.984011 7.082153 8.879672 7.163101 33 H 5.739888 7.647415 7.230511 11.273963 8.085413 34 H 2.440853 4.190190 3.175590 7.094741 3.780942 35 H 2.120347 4.267093 4.331988 9.797989 5.703132 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820246 2.742041 2.723899 4.581619 2.158302 38 H 6.858818 5.066169 4.644152 2.672939 3.401456 39 H 6.184472 5.870675 4.631903 2.673274 3.401496 40 H 3.784514 4.022151 2.686833 4.590174 2.148067 41 H 4.899784 7.145637 6.290693 9.775346 6.920505 42 H 7.639176 10.054597 9.629523 13.928273 10.619141 43 H 6.510894 8.775349 8.659504 13.611571 9.864697 44 H 3.387665 5.160734 5.010518 9.858985 6.123015 45 H 2.569502 3.956036 3.547178 8.106003 4.479201 46 H 2.769338 4.791533 4.198229 8.597362 5.102192 47 H 2.685142 4.464771 4.392172 9.447863 5.588085 48 H 3.436932 5.698768 5.407214 10.257761 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031930 9.070958 9.026001 7.925383 6.718710 27 C 8.702522 9.609472 9.366225 8.152172 7.069797 28 C 10.082625 10.990891 10.725150 9.490149 8.430824 29 C 10.839171 11.846391 11.706891 10.527273 9.387420 30 C 10.316657 11.422779 11.445325 10.360647 9.133117 31 C 8.963128 10.092019 10.174035 9.140607 7.882438 32 H 7.931247 8.369752 8.092881 7.334925 6.839202 33 H 9.088243 10.046340 10.106828 9.216457 8.167979 34 H 5.105323 5.995985 5.839456 4.726931 3.539288 35 H 6.797058 8.065469 8.393869 7.543036 6.170823 36 H 2.929231 4.246292 5.260325 5.271260 4.275215 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263962 9.056666 8.681809 7.414848 6.433371 42 H 11.915888 12.912371 12.744491 11.544446 10.426043 43 H 11.040900 12.199105 12.305226 11.267227 10.007208 44 H 7.076941 8.229160 8.540104 7.772062 6.543551 45 H 5.409967 6.503181 6.798073 6.086327 4.904963 46 H 6.455310 7.444995 7.325312 6.172263 4.940615 47 H 6.782537 7.941394 8.097165 7.135577 5.821543 48 H 7.837343 8.942412 8.944937 7.837999 6.554862 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626655 5.613900 6.431001 7.190931 7.201844 33 H 3.165167 3.687939 4.092592 4.082420 3.605930 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762625 4.037354 4.989105 5.046188 4.094158 36 H 7.308991 8.318969 9.601095 10.029729 9.215614 37 H 8.331611 9.142676 10.508540 11.151165 10.504496 38 H 10.046255 10.630517 12.013685 12.839151 12.369055 39 H 8.149364 8.192205 9.477658 10.607358 10.582108 40 H 5.905097 6.139545 7.478523 8.484812 8.322949 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739791 3.987823 4.920175 4.975277 4.040008 45 H 3.460993 4.488567 5.708035 6.129143 5.423376 46 H 3.319642 3.649083 4.727907 5.433658 5.217468 47 H 4.007904 4.724307 5.633945 5.957158 5.405167 48 H 2.671986 3.194761 3.927425 4.236654 3.850508 31 32 33 34 35 31 C 0.000000 32 H 6.467287 0.000000 33 H 3.108951 4.161364 0.000000 34 H 4.434619 5.022917 4.980529 0.000000 35 H 2.827857 7.126655 4.780463 3.484032 0.000000 36 H 7.860838 8.794856 8.574626 5.230826 5.211450 37 H 9.129065 8.392357 9.261783 5.633114 6.806460 38 H 11.022874 9.122429 10.880945 7.018193 8.931576 39 H 9.437868 7.381488 9.493022 5.012925 8.081818 40 H 7.130832 6.478668 7.590243 2.756957 5.632911 41 H 3.363411 5.279547 4.250940 3.182694 4.521245 42 H 3.383811 7.969362 4.846770 6.933345 6.052371 43 H 2.132492 7.987661 4.103469 6.554138 4.562655 44 H 2.799885 5.158747 2.678230 3.644685 2.561451 45 H 4.098892 4.602178 3.784179 2.559240 3.028724 46 H 4.242270 7.414808 6.258622 2.653979 3.060111 47 H 4.428917 8.595974 6.840321 3.882231 2.514209 48 H 3.069599 7.888037 5.750194 3.754949 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316993 0.000000 38 H 4.708603 2.455996 0.000000 39 H 6.282677 4.951682 4.298160 0.000000 40 H 4.744353 4.292281 4.950942 2.470237 0.000000 41 H 8.221586 8.815389 10.100071 7.352251 5.457158 42 H 11.090999 12.233422 13.910319 11.583526 9.503180 43 H 9.723063 11.144921 13.113507 11.541524 9.239424 44 H 6.056393 7.087500 9.033022 8.286923 6.107826 45 H 4.864502 5.513162 7.319030 6.656203 4.598721 46 H 5.799095 6.885518 8.468978 6.399519 4.061836 47 H 5.351744 6.962987 8.869527 7.555259 5.164298 48 H 6.691934 8.110879 9.929646 8.105648 5.719861 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478585 5.974378 4.513717 0.000000 45 H 4.571402 7.186901 6.069414 1.770147 0.000000 46 H 3.490850 6.387391 6.050840 4.763311 4.411460 47 H 4.893560 6.870286 5.983378 4.909286 4.829051 48 H 3.557923 5.131730 4.545108 4.417893 4.744955 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724515 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4532492718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000001 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3278. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3278. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2407 71. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000049 0.000000716 0.000000230 2 9 0.000000355 0.000001109 0.000000629 3 9 -0.000000353 0.000000411 -0.000000082 4 8 -0.000000145 0.000000002 -0.000000114 5 7 0.000000808 -0.000000255 0.000000193 6 7 0.000000691 -0.000000499 0.000000325 7 7 0.000001066 -0.000000620 0.000000262 8 7 -0.000000177 0.000000053 -0.000000124 9 7 -0.000000438 -0.000002110 -0.000001076 10 6 0.000000872 -0.000000794 0.000000358 11 6 0.000000833 0.000000153 0.000000775 12 6 0.000000451 0.000000083 0.000000355 13 6 0.000000031 0.000000366 0.000000112 14 6 -0.000000165 0.000000639 0.000000208 15 6 -0.000000588 0.000000823 -0.000000054 16 6 -0.000000290 0.000000440 0.000000006 17 6 -0.000000149 0.000000281 0.000000037 18 6 -0.000000157 -0.000000118 -0.000000157 19 6 -0.000000586 -0.000001667 -0.000001106 20 6 -0.000000232 -0.000000505 -0.000000281 21 6 -0.000000094 -0.000000719 -0.000000308 22 6 -0.000000025 -0.000001107 -0.000000569 23 6 -0.000000355 -0.000001329 -0.000000709 24 6 -0.000000513 -0.000001204 -0.000000650 25 6 -0.000000346 -0.000000775 -0.000000560 26 6 0.000000048 0.000000540 0.000000206 27 6 -0.000000204 0.000000404 0.000000040 28 6 -0.000000179 0.000000561 0.000000177 29 6 -0.000000011 0.000000960 0.000000336 30 6 0.000000143 0.000001145 0.000000524 31 6 0.000000195 0.000000896 0.000000545 32 1 0.000000988 -0.000001124 0.000000171 33 1 0.000000928 0.000000190 0.000000688 34 1 -0.000000172 -0.000000144 -0.000000142 35 1 -0.000000004 0.000000916 0.000000360 36 1 -0.000000032 0.000000252 0.000000069 37 1 0.000000064 -0.000000477 -0.000000157 38 1 -0.000000054 -0.000001200 -0.000000530 39 1 -0.000000663 -0.000001357 -0.000000935 40 1 -0.000000548 -0.000000640 -0.000000588 41 1 -0.000000288 0.000000091 -0.000000155 42 1 -0.000000049 0.000001107 0.000000393 43 1 0.000000274 0.000001429 0.000000719 44 1 0.000000648 0.000000451 0.000000603 45 1 0.000000533 0.000000050 0.000000344 46 1 -0.000000773 0.000000546 -0.000000280 47 1 -0.000000754 0.000001025 -0.000000085 48 1 -0.000000632 0.000001002 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002110 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000047 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 25 DE= 1.41D-11 DEPred=-3.19D-12 R=-4.42D+00 Trust test=-4.42D+00 RLast= 3.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00234 0.00294 0.00354 0.00398 0.00786 Eigenvalues --- 0.00910 0.00990 0.01416 0.01424 0.01641 Eigenvalues --- 0.01815 0.01895 0.02036 0.02119 0.02124 Eigenvalues --- 0.02176 0.02186 0.02213 0.02220 0.02223 Eigenvalues --- 0.02238 0.02239 0.02248 0.02261 0.02265 Eigenvalues --- 0.02276 0.02298 0.02299 0.02330 0.02396 Eigenvalues --- 0.02484 0.02510 0.02547 0.03210 0.04382 Eigenvalues --- 0.04645 0.04939 0.05170 0.05390 0.05522 Eigenvalues --- 0.05606 0.05983 0.06712 0.06739 0.06990 Eigenvalues --- 0.07324 0.08372 0.08554 0.09544 0.12746 Eigenvalues --- 0.15021 0.15702 0.15784 0.15973 0.15992 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16033 0.16063 0.16194 0.17037 0.17309 Eigenvalues --- 0.18727 0.19396 0.20864 0.22032 0.22235 Eigenvalues --- 0.22453 0.22998 0.23245 0.23334 0.23671 Eigenvalues --- 0.24065 0.24164 0.24568 0.24840 0.24986 Eigenvalues --- 0.24995 0.25148 0.25729 0.25870 0.26237 Eigenvalues --- 0.27644 0.29101 0.29590 0.30211 0.30663 Eigenvalues --- 0.31937 0.32953 0.33972 0.34542 0.34669 Eigenvalues --- 0.34706 0.34913 0.34947 0.35115 0.35484 Eigenvalues --- 0.35533 0.35569 0.35587 0.35605 0.35649 Eigenvalues --- 0.35840 0.35922 0.36061 0.36262 0.36402 Eigenvalues --- 0.38562 0.40411 0.40609 0.42392 0.42766 Eigenvalues --- 0.43324 0.43710 0.45850 0.46101 0.46865 Eigenvalues --- 0.46924 0.47082 0.47283 0.47461 0.47876 Eigenvalues --- 0.48272 0.48624 0.49590 0.51274 0.52001 Eigenvalues --- 0.52632 0.53179 0.54015 0.55796 0.60040 Eigenvalues --- 0.64826 0.66823 1.30831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-5.06437151D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34445304D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 -0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 -0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 -0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 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3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 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 0.000020 0.000004 NO Predicted change in Energy=-1.187219D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978037 7.926464 6.673606 2 9 0 -1.989427 10.819140 2.821690 3 9 0 2.367599 9.376305 -0.054875 4 8 0 1.084488 8.418460 4.469846 5 7 0 1.125847 11.197426 5.089307 6 7 0 2.143065 10.918450 5.935878 7 7 0 2.702398 12.622728 4.566929 8 7 0 -0.492321 7.381517 6.489972 9 7 0 3.769260 4.254670 11.990157 10 6 0 3.060249 11.796409 5.583956 11 6 0 1.480527 12.212802 4.284061 12 6 0 -0.101851 10.427952 5.115854 13 6 0 -0.055093 9.191362 4.179646 14 6 0 -1.351164 8.339209 4.373841 15 6 0 -1.368851 7.117853 3.443968 16 6 0 -1.478308 7.879555 5.803319 17 6 0 -2.193828 7.228742 8.034154 18 6 0 -0.874516 7.012778 7.765492 19 6 0 2.985374 4.722501 11.278658 20 6 0 0.121034 6.429867 8.682280 21 6 0 -0.114456 6.371407 10.060190 22 6 0 0.818217 5.810084 10.914168 23 6 0 2.013888 5.301873 10.397277 24 6 0 2.264417 5.361906 9.023804 25 6 0 1.322496 5.922407 8.178003 26 6 0 0.069757 9.649393 2.729936 27 6 0 1.178935 9.295030 1.966161 28 6 0 1.283354 9.734483 0.658327 29 6 0 0.320503 10.524931 0.057866 30 6 0 -0.791305 10.885702 0.808366 31 6 0 -0.893044 10.445726 2.114675 32 1 0 4.018694 11.847778 6.081381 33 1 0 0.825699 12.618011 3.526292 34 1 0 0.912957 7.973635 5.322940 35 1 0 -2.207701 8.974678 4.140622 36 1 0 -2.744089 7.002977 8.934773 37 1 0 -1.027541 6.782199 10.475296 38 1 0 0.628882 5.770870 11.980418 39 1 0 3.191695 4.967713 8.624661 40 1 0 1.511269 5.963598 7.112557 41 1 0 1.953997 8.677642 2.398877 42 1 0 0.440851 10.847474 -0.969073 43 1 0 -1.579817 11.502626 0.394550 44 1 0 -0.929739 11.081078 4.841277 45 1 0 -0.240105 10.104680 6.146831 46 1 0 -0.486670 6.499191 3.616887 47 1 0 -2.259786 6.513949 3.627449 48 1 0 -1.377163 7.427779 2.397710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917538 0.000000 3 F 8.714949 5.416648 0.000000 4 O 4.647874 4.234222 4.799681 0.000000 5 N 5.481885 3.871707 5.596520 2.847472 0.000000 6 N 5.976781 5.175472 6.190133 3.085415 1.352495 7 N 7.665529 5.320903 5.657953 4.505877 2.188579 8 N 2.551367 5.245462 7.415750 2.764505 4.375100 9 N 9.342045 12.661577 13.163533 9.005566 10.139587 10 C 7.254289 5.838184 6.175199 4.068834 2.084555 11 C 6.630341 4.015147 5.259181 3.819476 1.343580 12 C 4.117825 2.996525 5.825855 2.421319 1.449150 13 C 4.045171 2.869731 4.882091 1.407210 2.499279 14 C 2.847103 2.994429 5.875227 2.438832 3.849270 15 C 3.697824 3.804191 5.594959 2.960216 5.057032 16 C 1.734586 4.218117 7.165871 2.938791 4.277815 17 C 1.718398 6.332655 9.531581 4.986690 5.953388 18 C 2.540047 6.338185 8.789522 4.083494 5.354876 19 C 8.187439 11.551535 12.267376 7.977055 9.148255 20 C 3.984823 7.620123 9.490333 4.756821 6.053819 21 C 4.699707 8.700214 10.839951 6.072877 7.038358 22 C 6.072312 9.922787 11.637801 6.957285 7.940220 23 C 6.758219 10.190990 11.223796 6.761016 7.982525 24 C 6.291559 9.292083 9.927158 5.610106 7.129510 25 C 4.977353 7.977275 8.988989 4.476310 6.115925 26 C 5.273525 2.370014 3.620750 2.360542 3.013032 27 C 6.427553 3.618475 2.346085 2.654380 3.657318 28 C 7.590255 4.070346 1.346305 4.037219 4.668896 29 C 7.835842 3.614009 2.350033 4.948380 5.139672 30 C 6.923867 2.343800 3.605848 4.797116 4.700968 31 C 5.610502 1.356969 4.059852 3.683378 3.672794 32 H 8.042492 6.912394 6.818206 4.792372 3.126616 33 H 6.810624 3.414284 5.070589 4.312017 2.133346 34 H 4.119025 4.772524 5.744942 0.977273 3.239249 35 H 2.847487 2.277996 6.220681 3.355038 4.117421 36 H 2.453658 7.245854 10.610175 6.049560 6.881673 37 H 4.423418 8.706308 11.364016 6.572933 7.289732 38 H 6.768952 10.780672 12.683477 7.976591 8.785323 39 H 7.115224 9.734356 9.769809 5.797453 7.454917 40 H 4.919289 7.364965 7.984482 3.632136 5.624505 41 H 6.569821 4.507258 2.584588 2.261003 3.778036 42 H 8.867449 4.502992 2.590840 5.991345 6.107017 43 H 7.360061 2.554592 4.506142 5.763561 5.427200 44 H 4.183844 2.295710 6.144184 3.359257 2.073762 45 H 3.538134 3.824545 6.766965 2.722162 2.044084 46 H 4.193751 4.642475 5.468681 2.622912 5.180892 47 H 3.433680 4.388282 6.570029 3.939666 5.961082 48 H 4.592905 3.472169 4.882128 3.366738 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445467 6.432311 0.000000 9 N 9.149032 11.236855 7.628255 0.000000 10 C 1.317531 1.358383 5.738719 9.920682 0.000000 11 C 2.200636 1.319478 5.665641 11.311679 2.087733 12 C 2.439810 3.603078 3.364734 10.017532 3.477164 13 C 3.301375 4.419052 2.967207 10.000034 4.296942 14 C 4.615417 5.900609 2.476449 10.045421 5.733862 15 C 5.743492 6.938283 3.180561 10.374746 6.788620 16 C 4.729354 6.442411 1.300655 8.885591 5.999030 17 C 6.068390 8.067823 2.302816 7.749418 7.380541 18 C 5.263797 7.382185 1.381662 6.857085 6.566932 19 C 8.224632 10.370196 6.488162 1.157399 9.081597 20 C 5.637261 7.870901 2.467398 5.383594 6.858452 21 C 6.540791 8.785761 3.729552 4.825826 7.716609 22 C 7.254929 9.499984 4.874466 3.505099 8.323097 23 C 7.174030 9.384132 5.086554 2.591376 8.151191 24 C 6.358081 8.530833 4.254261 3.505677 7.339532 25 C 5.537229 7.735521 2.876110 4.827061 6.652275 26 C 4.023328 4.375622 4.426857 11.337594 4.658127 27 C 4.395872 4.489824 5.188401 11.515013 4.783794 28 C 5.476625 5.062886 6.534337 12.830372 5.627674 29 C 6.166653 5.514148 7.205118 13.913650 6.297661 30 C 5.907874 5.417566 6.682017 13.776857 6.202428 31 C 4.903368 4.866220 5.356602 12.553541 5.430358 32 H 2.098286 2.150987 6.361108 9.624508 1.081058 33 H 3.229561 2.145914 6.159663 12.257530 3.146780 34 H 3.249737 5.038623 1.920254 8.151132 4.392333 35 H 5.092186 6.131809 3.316645 10.936990 6.147900 36 H 6.943240 8.962359 3.345266 7.701446 8.239861 37 H 6.911413 9.106757 4.065520 5.629610 8.110335 38 H 8.082500 10.305690 5.830633 3.487252 9.117751 39 H 6.613657 8.677780 4.894417 3.488348 7.476246 40 H 5.131696 7.227934 2.532288 5.640029 6.225564 41 H 4.191341 4.563361 4.939785 10.716833 4.592954 42 H 7.112026 6.238064 8.277743 14.915931 7.120668 43 H 6.701299 6.082823 7.437765 14.683446 6.967528 44 H 3.265994 3.955296 4.073854 10.944721 4.121076 45 H 2.527097 4.182701 2.756261 9.189237 3.751148 46 H 5.641194 6.969250 3.005520 9.657249 6.671620 47 H 6.641805 7.926101 3.474283 10.554080 7.748230 48 H 6.090601 6.952398 4.187086 11.338841 6.994835 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390889 1.551717 0.000000 14 C 4.799089 2.544448 1.563227 0.000000 15 C 5.897730 3.918833 2.562543 1.535151 0.000000 16 C 5.462589 2.976839 2.526399 1.506936 2.481675 17 C 7.239126 4.809136 4.825277 3.916773 4.665050 18 C 6.686317 4.391014 4.275041 3.672861 4.350974 19 C 10.358260 8.947809 8.922507 8.919789 9.277896 20 C 7.391541 5.362253 5.284940 4.937165 5.489353 21 C 8.368364 6.395480 6.521998 6.142984 6.775329 22 C 9.240767 7.469382 7.586138 7.340202 7.892871 23 C 9.242122 7.658098 7.620219 7.538619 7.942872 24 C 8.367462 6.821739 6.596266 6.599918 6.886113 25 C 7.399785 5.630760 5.345154 5.240328 5.575260 26 C 3.313102 2.515593 1.525463 2.537326 2.998021 27 C 3.738585 3.583922 2.536354 3.621038 3.662680 28 C 4.396236 4.719029 3.806062 4.763667 4.651961 29 C 4.696306 5.076518 4.348396 5.118544 5.091933 30 C 4.359228 4.386267 3.844259 4.417089 4.634290 31 C 3.669147 3.103769 2.557283 3.122678 3.614990 32 H 3.131435 4.463970 5.221961 6.637855 7.638965 33 H 1.080374 2.860666 3.597858 4.874958 5.922378 34 H 4.401357 2.663906 1.930570 2.482072 3.077263 35 H 4.910097 2.738191 2.163839 1.091726 2.153322 36 H 8.162033 5.770271 5.884808 4.952561 5.661574 37 H 8.608905 6.547674 6.810648 6.305297 7.047605 38 H 10.072621 8.327342 8.545153 8.269037 8.869966 39 H 8.617437 7.278281 6.938227 7.076301 7.229195 40 H 6.859584 5.149703 4.633996 4.619267 4.804784 41 H 4.034284 3.830413 2.733403 3.865115 3.816605 42 H 5.526343 6.123468 5.431204 6.168423 6.054752 43 H 4.999835 5.062610 4.689741 5.088638 5.345062 44 H 2.720417 1.089663 2.184900 2.813173 4.225216 45 H 3.297676 1.089281 2.176740 2.737669 4.183381 46 H 6.079501 4.222576 2.784015 2.169331 1.091277 47 H 6.848212 4.710781 3.511999 2.171237 1.091848 48 H 5.883975 4.244499 2.834324 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737621 6.605467 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717579 3.027149 2.500937 3.716518 1.399110 22 C 5.973066 4.402214 3.771734 2.451991 2.418991 23 C 6.320153 5.196350 4.265720 1.433977 2.792218 24 C 5.542388 4.933602 3.763193 2.452138 2.418940 25 C 4.161016 3.753896 2.487154 3.717392 1.398328 26 C 3.869692 6.254446 5.761962 10.288621 6.767449 27 C 4.877324 7.243316 6.561827 10.530615 7.377979 28 C 6.126865 8.530672 7.910491 11.866266 8.755301 29 C 6.576015 8.989321 8.553992 12.910302 9.549338 30 C 5.870132 8.219029 7.962918 12.723025 9.093148 31 C 4.531431 6.861579 6.611899 11.479374 7.764594 32 H 6.785362 7.984000 7.082158 8.879697 7.163113 33 H 5.739883 7.647391 7.230503 11.273972 8.085412 34 H 2.440853 4.190187 3.175589 7.094742 3.780943 35 H 2.120347 4.267092 4.331988 9.797990 5.703133 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820244 2.742044 2.723899 4.581619 2.158302 38 H 6.858816 5.066171 4.644152 2.672938 3.401456 39 H 6.184474 5.870674 4.631904 2.673274 3.401496 40 H 3.784517 4.022149 2.686833 4.590174 2.148067 41 H 4.899785 7.145636 6.290693 9.775346 6.920506 42 H 7.639176 10.054594 9.629523 13.928274 10.619141 43 H 6.510893 8.775343 8.659501 13.611571 9.864696 44 H 3.387655 5.160706 5.010504 9.858980 6.123005 45 H 2.569499 3.956013 3.547168 8.105998 4.479193 46 H 2.769338 4.791542 4.198227 8.597351 5.102187 47 H 2.685144 4.464787 4.392175 9.447856 5.588084 48 H 3.436932 5.698777 5.407213 10.257753 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031920 9.070950 9.026001 7.925393 6.718720 27 C 8.702513 9.609464 9.366225 8.152182 7.069807 28 C 10.082617 10.990884 10.725151 9.490159 8.430835 29 C 10.839162 11.846383 11.706892 10.527283 9.387430 30 C 10.316648 11.422771 11.445325 10.360655 9.133126 31 C 8.963118 10.092010 10.174035 9.140616 7.882447 32 H 7.931235 8.369745 8.092903 7.334977 6.839249 33 H 9.088221 10.046324 10.106834 9.216486 8.168006 34 H 5.105316 5.995979 5.839457 4.726940 3.539299 35 H 6.797056 8.065467 8.393870 7.543038 6.170826 36 H 2.929234 4.246295 5.260325 5.271259 4.275213 37 H 1.083876 2.131768 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263954 9.056659 8.681809 7.414859 6.433383 42 H 11.915879 12.912363 12.744491 11.544455 10.426053 43 H 11.040891 12.199096 12.305226 11.267235 10.007217 44 H 7.076916 8.229139 8.540099 7.772071 6.543561 45 H 5.409943 6.503160 6.798068 6.086338 4.904975 46 H 6.455309 7.444992 7.325302 6.172248 4.940601 47 H 6.782544 7.941398 8.097159 7.135563 5.821529 48 H 7.837343 8.942409 8.944930 7.837988 6.554852 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626649 5.613893 6.430988 7.190916 7.201830 33 H 3.165174 3.687952 4.092604 4.082424 3.605928 34 H 3.200440 3.617291 4.999639 5.880571 5.636135 35 H 2.762624 4.037352 4.989103 5.046186 4.094157 36 H 7.308984 8.318965 9.601093 10.029724 9.215607 37 H 8.331594 9.142661 10.508525 11.151149 10.504479 38 H 10.046242 10.630504 12.013672 12.839138 12.369042 39 H 8.149380 8.192222 9.477676 10.607374 10.582124 40 H 5.905117 6.139567 7.478543 8.484831 8.322967 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739795 3.987827 4.920180 4.975282 4.040013 45 H 3.460993 4.488565 5.708034 6.129143 5.423378 46 H 3.319648 3.649089 4.727915 5.433667 5.217477 47 H 4.007906 4.724309 5.633948 5.957163 5.405173 48 H 2.671988 3.194761 3.927428 4.236661 3.850517 31 32 33 34 35 31 C 0.000000 32 H 6.467278 0.000000 33 H 3.108949 4.161364 0.000000 34 H 4.434619 5.022929 4.980541 0.000000 35 H 2.827856 7.126657 4.780459 3.484031 0.000000 36 H 7.860829 8.794838 8.574594 5.230823 5.211449 37 H 9.129048 8.392322 9.261741 5.633101 6.806456 38 H 11.022860 9.122406 10.880916 7.018183 8.931573 39 H 9.437883 7.381565 9.493069 5.012941 8.081822 40 H 7.130850 6.478741 7.590291 2.756983 5.632916 41 H 3.363411 5.279543 4.250956 3.182693 4.521243 42 H 3.383811 7.969345 4.846774 6.933344 6.052370 43 H 2.132492 7.987646 4.103461 6.554138 4.562654 44 H 2.799889 5.158747 2.678228 3.644686 2.561451 45 H 4.098894 4.602178 3.784177 2.559239 3.028732 46 H 4.242277 7.414811 6.258632 2.653970 3.060111 47 H 4.428921 8.595977 6.840323 3.882225 2.514209 48 H 3.069607 7.888035 5.750201 3.754941 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.317000 0.000000 38 H 4.708607 2.455996 0.000000 39 H 6.282674 4.951682 4.298159 0.000000 40 H 4.744350 4.292281 4.950942 2.470238 0.000000 41 H 8.221585 8.815374 10.100059 7.352269 5.457181 42 H 11.090995 12.233406 13.910305 11.583543 9.503199 43 H 9.723054 11.144904 13.113494 11.541539 9.239441 44 H 6.056359 7.087461 9.032992 8.286944 6.107851 45 H 4.864475 5.513125 7.319002 6.656224 4.598750 46 H 5.799108 6.885522 8.468977 6.399499 4.061814 47 H 5.351765 6.963002 8.869536 7.555237 5.164274 48 H 6.691946 8.110882 9.929646 8.105634 5.719847 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478589 5.974383 4.513722 0.000000 45 H 4.571399 7.186901 6.069417 1.770147 0.000000 46 H 3.490853 6.387401 6.050850 4.763311 4.411458 47 H 4.893560 6.870291 5.983385 4.909285 4.829053 48 H 3.557919 5.131737 4.545118 4.417896 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299192 0.0724514 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4534050663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000004 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1353 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2251 199. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000161 0.000000669 0.000000281 2 9 0.000000410 0.000001089 0.000000655 3 9 -0.000000285 0.000000375 -0.000000119 4 8 -0.000000060 -0.000000167 -0.000000037 5 7 0.000000468 0.000000150 0.000000555 6 7 0.000000783 -0.000000633 0.000000120 7 7 0.000000978 -0.000000181 0.000000826 8 7 -0.000000252 0.000000124 -0.000000114 9 7 -0.000000538 -0.000002055 -0.000001176 10 6 0.000001043 -0.000000938 0.000000121 11 6 0.000000969 -0.000000622 0.000000257 12 6 0.000000507 0.000000142 0.000000387 13 6 -0.000000038 0.000000462 0.000000131 14 6 -0.000000183 0.000000601 0.000000106 15 6 -0.000000596 0.000000910 -0.000000035 16 6 0.000000173 0.000000441 0.000000217 17 6 -0.000000124 0.000000191 0.000000023 18 6 -0.000000128 0.000000008 -0.000000180 19 6 -0.000000266 -0.000001848 -0.000000810 20 6 -0.000000232 -0.000000541 -0.000000335 21 6 -0.000000121 -0.000000598 -0.000000406 22 6 -0.000000205 -0.000001133 -0.000000515 23 6 -0.000000395 -0.000001314 -0.000000747 24 6 -0.000000470 -0.000001094 -0.000000842 25 6 -0.000000519 -0.000000770 -0.000000581 26 6 -0.000000044 0.000000562 0.000000264 27 6 -0.000000069 0.000000346 0.000000003 28 6 -0.000000310 0.000000622 0.000000199 29 6 -0.000000013 0.000000957 0.000000308 30 6 0.000000204 0.000001114 0.000000518 31 6 0.000000080 0.000000954 0.000000507 32 1 0.000000988 -0.000001106 0.000000191 33 1 0.000000906 0.000000261 0.000000641 34 1 -0.000000145 -0.000000139 -0.000000153 35 1 -0.000000049 0.000000958 0.000000335 36 1 -0.000000044 0.000000187 0.000000063 37 1 0.000000032 -0.000000537 -0.000000164 38 1 -0.000000072 -0.000001257 -0.000000500 39 1 -0.000000624 -0.000001325 -0.000000926 40 1 -0.000000515 -0.000000571 -0.000000586 41 1 -0.000000292 0.000000094 -0.000000160 42 1 -0.000000059 0.000001098 0.000000414 43 1 0.000000279 0.000001418 0.000000739 44 1 0.000000614 0.000000493 0.000000534 45 1 0.000000497 0.000000016 0.000000350 46 1 -0.000000743 0.000000543 -0.000000264 47 1 -0.000000758 0.000001038 -0.000000065 48 1 -0.000000623 0.000001008 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 RMS 0.000000619 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 0.000000066 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 26 DE= -4.18D-11 DEPred=-1.19D-11 R= 3.52D+00 Trust test= 3.52D+00 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00231 0.00258 0.00309 0.00398 0.00800 Eigenvalues --- 0.00911 0.01003 0.01407 0.01464 0.01640 Eigenvalues --- 0.01815 0.01897 0.02032 0.02120 0.02125 Eigenvalues --- 0.02176 0.02187 0.02213 0.02222 0.02224 Eigenvalues --- 0.02237 0.02239 0.02249 0.02262 0.02266 Eigenvalues --- 0.02276 0.02297 0.02299 0.02330 0.02382 Eigenvalues --- 0.02495 0.02520 0.02555 0.03211 0.04375 Eigenvalues --- 0.04649 0.04966 0.05170 0.05414 0.05525 Eigenvalues --- 0.05606 0.05977 0.06739 0.06829 0.07016 Eigenvalues --- 0.07429 0.08401 0.08551 0.09532 0.12743 Eigenvalues --- 0.15142 0.15717 0.15816 0.15977 0.15993 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16036 0.16073 0.16209 0.17099 0.17348 Eigenvalues --- 0.18732 0.19402 0.20689 0.22032 0.22237 Eigenvalues --- 0.22416 0.22998 0.23314 0.23368 0.23681 Eigenvalues --- 0.24144 0.24184 0.24549 0.24845 0.24989 Eigenvalues --- 0.24996 0.25153 0.25729 0.25873 0.26272 Eigenvalues --- 0.27728 0.29140 0.29598 0.30248 0.30661 Eigenvalues --- 0.31961 0.32959 0.33961 0.34543 0.34671 Eigenvalues --- 0.34708 0.34918 0.34954 0.35110 0.35483 Eigenvalues --- 0.35534 0.35570 0.35590 0.35604 0.35654 Eigenvalues --- 0.35842 0.35925 0.36061 0.36266 0.36396 Eigenvalues --- 0.38631 0.40420 0.40587 0.42372 0.42770 Eigenvalues --- 0.43351 0.43775 0.45933 0.46102 0.46868 Eigenvalues --- 0.46936 0.47082 0.47285 0.47465 0.47950 Eigenvalues --- 0.48295 0.48636 0.49655 0.51379 0.52004 Eigenvalues --- 0.52636 0.53181 0.54019 0.55815 0.60063 Eigenvalues --- 0.64970 0.66862 1.30912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.00842725D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31188833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 -0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 -0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 -0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 -0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 -0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 -0.00000 0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 0.00000 0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 0.00000 0.00000 -0.00000 -0.00000 2.25996 A6 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 -0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 -0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 0.00000 0.00000 0.00000 1.91525 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86985 0.00000 0.00000 -0.00000 -0.00000 1.86985 A24 1.91186 0.00000 0.00000 0.00000 0.00000 1.91186 A25 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A26 1.92793 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 -0.00000 0.00000 -0.00000 -0.00000 1.94766 A28 1.93272 0.00000 0.00000 0.00000 0.00000 1.93272 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90145 0.00000 0.00000 -0.00000 -0.00000 1.90145 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89019 A33 1.92382 -0.00000 0.00000 -0.00000 -0.00000 1.92382 A34 1.92587 -0.00000 0.00000 0.00000 0.00000 1.92587 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A37 1.89557 -0.00000 0.00000 0.00000 0.00000 1.89557 A38 1.88809 0.00000 0.00000 0.00000 0.00000 1.88809 A39 1.98331 0.00000 0.00000 -0.00000 -0.00000 1.98330 A40 2.14199 -0.00000 0.00000 -0.00000 -0.00000 2.14199 A41 2.15751 0.00000 0.00000 0.00000 0.00000 2.15752 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10941 0.00000 0.00000 -0.00000 -0.00000 2.10941 A44 2.24536 -0.00000 0.00000 0.00000 0.00000 2.24536 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08638 -0.00000 0.00000 0.00000 0.00000 2.08638 A47 2.20649 -0.00000 0.00000 -0.00000 -0.00000 2.20649 A48 2.11244 0.00000 0.00000 -0.00000 -0.00000 2.11244 A49 2.09402 -0.00000 0.00000 0.00000 0.00000 2.09402 A50 2.07672 0.00000 0.00000 -0.00000 -0.00000 2.07672 A51 2.10757 -0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09802 0.00000 0.00000 0.00000 0.00000 2.09802 A53 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08948 -0.00000 0.00000 0.00000 0.00000 2.08948 A55 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A56 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A59 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A60 2.08963 0.00000 0.00000 0.00000 0.00000 2.08963 A61 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A62 2.09944 0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10734 -0.00000 0.00000 0.00000 0.00000 2.10734 A64 2.08383 -0.00000 0.00000 0.00000 0.00000 2.08384 A65 2.09198 0.00000 0.00000 -0.00000 -0.00000 2.09198 A66 2.10600 0.00000 0.00000 0.00000 0.00000 2.10600 A67 2.13522 -0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 A69 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A70 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A71 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A72 2.06804 -0.00000 0.00000 -0.00000 -0.00000 2.06804 A73 2.07462 -0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14053 0.00000 0.00000 0.00000 0.00000 2.14053 A75 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 A76 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A77 2.12217 -0.00000 0.00000 0.00000 0.00000 2.12217 A78 2.07931 0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12245 -0.00000 0.00000 0.00000 0.00000 2.12245 A80 2.08142 -0.00000 0.00000 -0.00000 -0.00000 2.08142 A81 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A82 2.05365 0.00000 0.00000 0.00000 0.00000 2.05365 A83 2.15154 -0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14188 -0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D2 3.11346 -0.00000 0.00000 -0.00001 -0.00001 3.11345 D3 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11453 0.00000 0.00000 -0.00000 -0.00000 -3.11453 D5 1.27073 0.00000 0.00000 -0.00002 -0.00002 1.27071 D6 -0.83674 -0.00000 0.00000 -0.00002 -0.00002 -0.83676 D7 -2.93555 0.00000 0.00000 -0.00002 -0.00002 -2.93557 D8 0.00095 0.00000 0.00000 0.00001 0.00001 0.00096 D9 3.11821 -0.00000 0.00000 0.00000 0.00000 3.11821 D10 -0.00151 -0.00000 0.00000 -0.00001 -0.00001 -0.00152 D11 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D12 -3.11609 -0.00000 0.00000 -0.00001 -0.00001 -3.11610 D13 0.03455 0.00000 0.00000 0.00000 0.00000 0.03455 D14 -1.55949 0.00000 0.00000 0.00001 0.00001 -1.55947 D15 2.58134 0.00000 0.00000 0.00002 0.00002 2.58136 D16 0.54170 0.00000 0.00000 0.00002 0.00002 0.54171 D17 1.55236 -0.00000 0.00000 0.00001 0.00001 1.55237 D18 -0.58999 0.00000 0.00000 0.00001 0.00001 -0.58998 D19 -2.62964 -0.00000 0.00000 0.00001 0.00001 -2.62962 D20 -0.00012 0.00000 0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D23 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13513 D24 0.00132 0.00000 0.00000 0.00001 0.00001 0.00133 D25 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00743 0.00000 0.00000 -0.00000 -0.00000 -0.00743 D27 -3.12025 0.00000 0.00000 0.00001 0.00001 -3.12023 D28 0.01302 0.00000 0.00000 0.00000 0.00000 0.01302 D29 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D30 0.92682 0.00000 0.00000 -0.00000 -0.00000 0.92682 D31 3.04193 -0.00000 0.00000 -0.00000 -0.00000 3.04193 D32 -1.12267 -0.00000 0.00000 -0.00000 -0.00000 -1.12267 D33 3.05262 0.00000 0.00000 -0.00000 -0.00000 3.05261 D34 -1.11545 -0.00000 0.00000 -0.00000 -0.00000 -1.11545 D35 1.00313 -0.00000 0.00000 -0.00000 -0.00000 1.00312 D36 -1.14027 0.00000 0.00000 -0.00000 -0.00000 -1.14027 D37 0.97484 0.00000 0.00000 -0.00000 -0.00000 0.97484 D38 3.09343 -0.00000 0.00000 -0.00000 -0.00000 3.09342 D39 -1.05502 0.00000 0.00000 -0.00001 -0.00001 -1.05503 D40 1.07486 -0.00000 0.00000 -0.00001 -0.00001 1.07485 D41 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14028 D42 3.11866 0.00000 0.00000 -0.00001 -0.00001 3.11865 D43 -1.03465 -0.00000 0.00000 -0.00001 -0.00001 -1.03466 D44 1.03078 0.00000 0.00000 -0.00001 -0.00001 1.03078 D45 1.00846 -0.00000 0.00000 -0.00001 -0.00001 1.00846 D46 3.13834 -0.00000 0.00000 -0.00001 -0.00001 3.13833 D47 -1.07941 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00061 D121 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.509747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978059 7.926397 6.673584 2 9 0 -1.989415 10.819167 2.821709 3 9 0 2.367570 9.376281 -0.054893 4 8 0 1.084481 8.418441 4.469835 5 7 0 1.125876 11.197406 5.089306 6 7 0 2.143103 10.918405 5.935858 7 7 0 2.702435 12.622700 4.566931 8 7 0 -0.492322 7.381535 6.489979 9 7 0 3.769275 4.254740 11.990183 10 6 0 3.060291 11.796361 5.583940 11 6 0 1.480558 12.212787 4.284068 12 6 0 -0.101830 10.427947 5.115858 13 6 0 -0.055093 9.191359 4.179646 14 6 0 -1.351173 8.339222 4.373845 15 6 0 -1.368883 7.117874 3.443960 16 6 0 -1.478314 7.879553 5.803319 17 6 0 -2.193849 7.228677 8.034131 18 6 0 -0.874525 7.012762 7.765487 19 6 0 2.985385 4.722557 11.278678 20 6 0 0.121030 6.429869 8.682281 21 6 0 -0.114490 6.371359 10.060184 22 6 0 0.818187 5.810053 10.914168 23 6 0 2.013894 5.301911 10.397291 24 6 0 2.264452 5.361995 9.023826 25 6 0 1.322526 5.922477 8.178018 26 6 0 0.069754 9.649393 2.729936 27 6 0 1.178921 9.295018 1.966152 28 6 0 1.283336 9.734473 0.658318 29 6 0 0.320491 10.524934 0.057866 30 6 0 -0.791307 10.885719 0.808376 31 6 0 -0.893042 10.445740 2.114684 32 1 0 4.018742 11.847713 6.081354 33 1 0 0.825724 12.618014 3.526314 34 1 0 0.912955 7.973629 5.322937 35 1 0 -2.207704 8.974704 4.140638 36 1 0 -2.744116 7.002879 8.934738 37 1 0 -1.027603 6.782097 10.475281 38 1 0 0.628829 5.770798 11.980413 39 1 0 3.191758 4.967856 8.624693 40 1 0 1.511324 5.963706 7.112578 41 1 0 1.953978 8.677619 2.398861 42 1 0 0.440835 10.847478 -0.969073 43 1 0 -1.579814 11.502654 0.394568 44 1 0 -0.929711 11.081085 4.841286 45 1 0 -0.240086 10.104673 6.146835 46 1 0 -0.486707 6.499202 3.616866 47 1 0 -2.259823 6.513978 3.627446 48 1 0 -1.377203 7.427809 2.397706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917568 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647886 4.234222 4.799681 0.000000 5 N 5.481945 3.871706 5.596525 2.847473 0.000000 6 N 5.976843 5.175469 6.190124 3.085405 1.352494 7 N 7.665590 5.320901 5.657971 4.505885 2.188579 8 N 2.551367 5.245456 7.415750 2.764501 4.375079 9 N 9.342045 12.661561 13.163541 9.005563 10.139539 10 C 7.254352 5.838181 6.175199 4.068832 2.084555 11 C 6.630399 4.015145 5.259196 3.819482 1.343580 12 C 4.117882 2.996523 5.825857 2.421321 1.449150 13 C 4.045193 2.869730 4.882091 1.407210 2.499278 14 C 2.847101 2.994429 5.875224 2.438831 3.849269 15 C 3.697787 3.804185 5.594950 2.960217 5.057031 16 C 1.734587 4.218122 7.165868 2.938791 4.277822 17 C 1.718398 6.332674 9.531583 4.986702 5.953434 18 C 2.540047 6.338189 8.789525 4.083498 5.354885 19 C 8.187439 11.551521 12.267383 7.977052 9.148211 20 C 3.984823 7.620119 9.490337 4.756822 6.053808 21 C 4.699706 8.700222 10.839970 6.072897 7.038384 22 C 6.072311 9.922790 11.637821 6.957301 7.940230 23 C 6.758219 10.190979 11.223802 6.761014 7.982489 24 C 6.291560 9.292060 9.927148 5.610083 7.129433 25 C 4.977354 7.977253 8.988977 4.476285 6.115855 26 C 5.273541 2.370014 3.620750 2.360542 3.013032 27 C 6.427560 3.618475 2.346085 2.654380 3.657320 28 C 7.590260 4.070346 1.346305 4.037219 4.668899 29 C 7.835850 3.614009 2.350033 4.948380 5.139675 30 C 6.923881 2.343800 3.605849 4.797116 4.700969 31 C 5.610522 1.356969 4.059852 3.683378 3.672794 32 H 8.042555 6.912391 6.818201 4.792368 3.126616 33 H 6.810679 3.414283 5.070618 4.312029 2.133346 34 H 4.119038 4.772523 5.744945 0.977273 3.239236 35 H 2.847491 2.277997 6.220682 3.355037 4.117418 36 H 2.453657 7.245879 10.610177 6.049573 6.881733 37 H 4.423415 8.706330 11.364047 6.572967 7.289797 38 H 6.768950 10.780681 12.683506 7.976617 8.785355 39 H 7.115226 9.734322 9.769786 5.797414 7.454805 40 H 4.919292 7.364933 7.984452 3.632081 5.624394 41 H 6.569824 4.507258 2.584588 2.261003 3.778039 42 H 8.867455 4.502993 2.590840 5.991345 6.107020 43 H 7.360078 2.554592 4.506142 5.763561 5.427201 44 H 4.183910 2.295706 6.144183 3.359258 2.073761 45 H 3.538199 3.824541 6.766968 2.722165 2.044085 46 H 4.193715 4.642467 5.468665 2.622912 5.180890 47 H 3.433620 4.388278 6.570021 3.939665 5.961081 48 H 4.592871 3.472159 4.882122 3.366743 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445443 6.432293 0.000000 9 N 9.148973 11.236795 7.628256 0.000000 10 C 1.317531 1.358383 5.738698 9.920617 0.000000 11 C 2.200636 1.319478 5.665624 11.311628 2.087734 12 C 2.439810 3.603077 3.364717 10.017499 3.477164 13 C 3.301368 4.419055 2.967200 10.000024 4.296940 14 C 4.615412 5.900610 2.476452 10.045426 5.733860 15 C 5.743486 6.938285 3.180583 10.374783 6.788618 16 C 4.729360 6.442418 1.300655 8.885591 5.999036 17 C 6.068442 8.067872 2.302817 7.749418 7.380594 18 C 5.263807 7.382195 1.381663 6.857085 6.566943 19 C 8.224579 10.370144 6.488163 1.157400 9.081539 20 C 5.637248 7.870890 2.467399 5.383595 6.858441 21 C 6.540826 8.785793 3.729554 4.825826 7.716647 22 C 7.254945 9.499999 4.874468 3.505100 8.323115 23 C 7.173987 9.384090 5.086555 2.591376 8.151146 24 C 6.357984 8.530743 4.254260 3.505678 7.339430 25 C 5.537140 7.735443 2.876108 4.827062 6.652186 26 C 4.023320 4.375627 4.426853 11.337588 4.658124 27 C 4.395862 4.489835 5.188399 11.515013 4.783791 28 C 5.476616 5.062900 6.534336 12.830374 5.627672 29 C 6.166646 5.514159 7.205116 13.913649 6.297660 30 C 5.907868 5.417571 6.682014 13.776849 6.202426 31 C 4.903362 4.866223 5.356598 12.553532 5.430355 32 H 2.098286 2.150987 6.361087 9.624434 1.081058 33 H 3.229561 2.145914 6.159648 12.257484 3.146780 34 H 3.249714 5.038615 1.920252 8.151127 4.392317 35 H 5.092181 6.131808 3.316643 10.936986 6.147897 36 H 6.943309 8.962424 3.345266 7.701446 8.239931 37 H 6.911496 9.106834 4.065523 5.629609 8.110421 38 H 8.082544 10.305732 5.830636 3.487252 9.117800 39 H 6.613512 8.677644 4.894415 3.488349 7.476091 40 H 5.131555 7.227812 2.532285 5.640029 6.225423 41 H 4.191330 4.563374 4.939784 10.716838 4.592952 42 H 7.112020 6.238075 8.277741 14.915931 7.120667 43 H 6.701295 6.082826 7.437761 14.683436 6.967526 44 H 3.265997 3.955292 4.073839 10.944687 4.121076 45 H 2.527105 4.182701 2.756239 9.189200 3.751153 46 H 5.641186 6.969252 3.005549 9.657299 6.671616 47 H 6.641799 7.926103 3.474307 10.554124 7.748228 48 H 6.090594 6.952401 4.187106 11.338881 6.994833 11 12 13 14 15 11 C 0.000000 12 C 2.526159 0.000000 13 C 3.390892 1.551718 0.000000 14 C 4.799090 2.544447 1.563225 0.000000 15 C 5.897731 3.918832 2.562541 1.535152 0.000000 16 C 5.462596 2.976847 2.526402 1.506936 2.481674 17 C 7.239171 4.809178 4.825294 3.916773 4.665031 18 C 6.686325 4.391023 4.275045 3.672863 4.350980 19 C 10.358215 8.947778 8.922498 8.919794 9.277931 20 C 7.391531 5.362245 5.284938 4.937168 5.489371 21 C 8.368391 6.395500 6.522013 6.142989 6.775338 22 C 9.240777 7.469390 7.586148 7.340208 7.892888 23 C 9.242085 7.658073 7.620212 7.538623 7.942904 24 C 8.367385 6.821684 6.596242 6.599921 6.886156 25 C 7.399717 5.630708 5.345129 5.240330 5.575299 26 C 3.313107 2.515593 1.525464 2.537324 2.998015 27 C 3.738596 3.583923 2.536354 3.621036 3.662673 28 C 4.396249 4.719031 3.806062 4.763664 4.651952 29 C 4.696317 5.076519 4.348397 5.118542 5.091923 30 C 4.359234 4.386267 3.844259 4.417087 4.634280 31 C 3.669150 3.103769 2.557284 3.122677 3.614982 32 H 3.131436 4.463971 5.221957 6.637852 7.638961 33 H 1.080374 2.860664 3.597866 4.874961 5.922383 34 H 4.401349 2.663897 1.930569 2.482078 3.077281 35 H 4.910095 2.738188 2.163838 1.091726 2.153322 36 H 8.162092 5.770322 5.884828 4.952560 5.661548 37 H 8.608970 6.547724 6.810678 6.305304 7.047601 38 H 10.072655 8.327365 8.545171 8.269044 8.869977 39 H 8.617322 7.278203 6.938189 7.076302 7.229248 40 H 6.859477 5.149622 4.633951 4.619267 4.804837 41 H 4.034296 3.830414 2.733403 3.865113 3.816601 42 H 5.526354 6.123470 5.431204 6.168421 6.054741 43 H 4.999838 5.062609 4.689741 5.088636 5.345052 44 H 2.720411 1.089663 2.184900 2.813173 4.225213 45 H 3.297675 1.089281 2.176740 2.737667 4.183382 46 H 6.079502 4.222576 2.784012 2.169330 1.091277 47 H 6.848213 4.710781 3.511998 2.171237 1.091848 48 H 5.883976 4.244497 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605466 5.699689 0.000000 20 C 3.598319 2.533151 1.473568 4.226196 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933604 3.763194 2.452139 2.418940 25 C 4.161015 3.753898 2.487154 3.717392 1.398328 26 C 3.869694 6.254458 5.761966 10.288616 6.767449 27 C 4.877324 7.243322 6.561830 10.530616 7.377981 28 C 6.126864 8.530677 7.910494 11.866268 8.755303 29 C 6.576015 8.989328 8.553995 12.910301 9.549339 30 C 5.870133 8.219040 7.962921 12.723019 9.093148 31 C 4.531434 6.861593 6.611903 11.479365 7.764592 32 H 6.785368 7.984054 7.082169 8.879632 7.163101 33 H 5.739891 7.647431 7.230511 11.273932 8.085402 34 H 2.440857 4.190198 3.175595 7.094737 3.780944 35 H 2.120347 4.267094 4.331986 9.797986 5.703130 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820246 2.742038 2.723898 4.581619 2.158302 38 H 6.858818 5.066168 4.644152 2.672938 3.401457 39 H 6.184473 5.870676 4.631904 2.673275 3.401496 40 H 3.784516 4.022153 2.686835 4.590174 2.148067 41 H 4.899783 7.145641 6.290696 9.775351 6.920509 42 H 7.639176 10.054600 9.629525 13.928274 10.619142 43 H 6.510895 8.775355 8.659504 13.611562 9.864695 44 H 3.387665 5.160751 5.010514 9.858949 6.122998 45 H 2.569507 3.956063 3.547177 8.105965 4.479183 46 H 2.769338 4.791524 4.198238 8.597399 5.102213 47 H 2.685140 4.464753 4.392176 9.447897 5.588102 48 H 3.436932 5.698759 5.407219 10.257789 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398244 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031935 9.070961 9.025997 7.925373 6.718700 27 C 8.702531 9.609480 9.366226 8.152166 7.069790 28 C 10.082635 10.990900 10.725153 9.490146 8.430820 29 C 10.839177 11.846396 11.706891 10.527268 9.387415 30 C 10.316660 11.422779 11.445320 10.360637 9.133109 31 C 8.963130 10.092018 10.174028 9.140595 7.882428 32 H 7.931276 8.369766 8.092852 7.334863 6.839152 33 H 9.088243 10.046332 10.106802 9.216419 8.167948 34 H 5.105333 5.995991 5.839454 4.726919 3.539274 35 H 6.797055 8.065465 8.393867 7.543034 6.170822 36 H 2.929229 4.246291 5.260325 5.271262 4.275216 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263974 9.056678 8.681814 7.414845 6.433366 42 H 11.915894 12.912377 12.744492 11.544442 10.426039 43 H 11.040901 12.199103 12.305219 11.267217 10.007200 44 H 7.076934 8.229145 8.540074 7.772021 6.543515 45 H 5.409964 6.503167 6.798039 6.086279 4.904918 46 H 6.455326 7.445018 7.325345 6.172304 4.940652 47 H 6.782544 7.941408 8.097195 7.135618 5.821581 48 H 7.837353 8.942427 8.944962 7.838030 6.554889 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389074 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626643 5.613887 6.430983 7.190912 7.201826 33 H 3.165188 3.687975 4.092629 4.082447 3.605943 34 H 3.200441 3.617293 4.999642 5.880573 5.636136 35 H 2.762625 4.037353 4.989104 5.046188 4.094158 36 H 7.308999 8.318973 9.601099 10.029733 9.215621 37 H 8.331623 9.142691 10.508554 11.151175 10.504503 38 H 10.046262 10.630529 12.013697 12.839159 12.369058 39 H 8.149347 8.192193 9.477649 10.607348 10.582094 40 H 5.905080 6.139531 7.478511 8.484801 8.322937 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144059 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739793 3.987826 4.920179 4.975280 4.040010 45 H 3.460993 4.488567 5.708036 6.129144 5.423377 46 H 3.319638 3.649076 4.727899 5.433651 5.217463 47 H 4.007902 4.724303 5.633940 5.957155 5.405165 48 H 2.671984 3.194757 3.927421 4.236649 3.850504 31 32 33 34 35 31 C 0.000000 32 H 6.467273 0.000000 33 H 3.108959 4.161365 0.000000 34 H 4.434619 5.022911 4.980539 0.000000 35 H 2.827857 7.126653 4.780459 3.484034 0.000000 36 H 7.860847 8.794912 8.574646 5.230835 5.211451 37 H 9.129073 8.392417 9.261797 5.633131 6.806457 38 H 11.022875 9.122461 10.880943 7.018203 8.931572 39 H 9.437851 7.381389 9.492971 5.012905 8.081817 40 H 7.130817 6.478588 7.590201 2.756928 5.632912 41 H 3.363411 5.279536 4.250979 3.182696 4.521244 42 H 3.383811 7.969341 4.846797 6.933346 6.052371 43 H 2.132492 7.987642 4.103471 6.554138 4.562655 44 H 2.799887 5.158747 2.678219 3.644679 2.561447 45 H 4.098892 4.602183 3.784173 2.559230 3.028725 46 H 4.242266 7.414806 6.258637 2.653991 3.060110 47 H 4.428916 8.595974 6.840327 3.882240 2.514210 48 H 3.069596 7.888031 5.750206 3.754960 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316988 0.000000 38 H 4.708600 2.455996 0.000000 39 H 6.282679 4.951682 4.298159 0.000000 40 H 4.744357 4.292282 4.950942 2.470237 0.000000 41 H 8.221590 8.815406 10.100088 7.352240 5.457142 42 H 11.091002 12.233432 13.910327 11.583518 9.503171 43 H 9.723070 11.144925 13.113507 11.541510 9.239412 44 H 6.056417 7.087508 9.033013 8.286872 6.107781 45 H 4.864535 5.513179 7.319024 6.656142 4.598663 46 H 5.799082 6.885525 8.468997 6.399568 4.061883 47 H 5.351720 6.962980 8.869536 7.555310 5.164348 48 H 6.691921 8.110880 9.929659 8.105687 5.719896 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478588 5.974382 4.513719 0.000000 45 H 4.571402 7.186902 6.069415 1.770147 0.000000 46 H 3.490842 6.387384 6.050836 4.763308 4.411461 47 H 4.893555 6.870281 5.983377 4.909284 4.829052 48 H 3.557920 5.131725 4.545104 4.417890 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299188 0.0724517 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4531660755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000017 -0.000022 0.000022 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 416. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3447 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 416. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3106 1486. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000084 0.000000809 0.000000193 2 9 0.000000403 0.000001095 0.000000575 3 9 -0.000000358 0.000000423 -0.000000088 4 8 -0.000000140 -0.000000079 -0.000000062 5 7 0.000000990 -0.000000109 -0.000000191 6 7 0.000000627 -0.000000222 0.000000664 7 7 0.000001060 -0.000000679 -0.000000045 8 7 -0.000000230 0.000000033 0.000000135 9 7 -0.000000555 -0.000002047 -0.000001192 10 6 0.000000806 -0.000001124 0.000000449 11 6 0.000000791 0.000000368 0.000001075 12 6 0.000000387 -0.000000340 0.000000343 13 6 0.000000121 0.000000735 0.000000067 14 6 -0.000000256 0.000000427 0.000000290 15 6 -0.000000477 0.000000828 -0.000000034 16 6 -0.000000402 0.000000411 -0.000000097 17 6 -0.000000155 0.000000315 0.000000012 18 6 -0.000000034 -0.000000146 -0.000000423 19 6 -0.000000275 -0.000001849 -0.000000824 20 6 -0.000000231 -0.000000490 -0.000000163 21 6 -0.000000112 -0.000000741 -0.000000435 22 6 -0.000000018 -0.000001106 -0.000000570 23 6 -0.000000567 -0.000001224 -0.000000769 24 6 -0.000000539 -0.000001162 -0.000000818 25 6 -0.000000277 -0.000000780 -0.000000519 26 6 -0.000000029 0.000000503 0.000000303 27 6 -0.000000119 0.000000409 -0.000000037 28 6 -0.000000160 0.000000503 0.000000300 29 6 -0.000000088 0.000001014 0.000000304 30 6 0.000000217 0.000001123 0.000000443 31 6 0.000000126 0.000000937 0.000000681 32 1 0.000001015 -0.000001073 0.000000154 33 1 0.000000925 0.000000186 0.000000704 34 1 -0.000000172 -0.000000109 -0.000000194 35 1 -0.000000064 0.000000937 0.000000357 36 1 0.000000000 0.000000255 0.000000078 37 1 0.000000055 -0.000000477 -0.000000146 38 1 -0.000000050 -0.000001218 -0.000000510 39 1 -0.000000640 -0.000001377 -0.000000921 40 1 -0.000000566 -0.000000637 -0.000000562 41 1 -0.000000275 0.000000104 -0.000000164 42 1 -0.000000065 0.000001107 0.000000408 43 1 0.000000273 0.000001423 0.000000706 44 1 0.000000679 0.000000474 0.000000572 45 1 0.000000579 0.000000066 0.000000342 46 1 -0.000000837 0.000000536 -0.000000315 47 1 -0.000000804 0.000000981 -0.000000094 48 1 -0.000000642 0.000000990 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000079 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 27 DE= 3.68D-11 DEPred=-3.51D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00235 0.00282 0.00318 0.00400 0.00783 Eigenvalues --- 0.00901 0.00998 0.01422 0.01449 0.01641 Eigenvalues --- 0.01815 0.01896 0.02045 0.02119 0.02124 Eigenvalues --- 0.02176 0.02187 0.02213 0.02223 0.02224 Eigenvalues --- 0.02237 0.02239 0.02250 0.02262 0.02266 Eigenvalues --- 0.02277 0.02298 0.02299 0.02330 0.02436 Eigenvalues --- 0.02508 0.02519 0.02584 0.03210 0.04382 Eigenvalues --- 0.04649 0.04949 0.05172 0.05396 0.05526 Eigenvalues --- 0.05606 0.05985 0.06731 0.06739 0.07005 Eigenvalues --- 0.07287 0.08384 0.08558 0.09539 0.12741 Eigenvalues --- 0.15079 0.15699 0.15815 0.15975 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16033 0.16076 0.16215 0.17074 0.17315 Eigenvalues --- 0.18743 0.19386 0.20804 0.22032 0.22214 Eigenvalues --- 0.22451 0.23000 0.23274 0.23338 0.23673 Eigenvalues --- 0.24131 0.24178 0.24558 0.24833 0.24990 Eigenvalues --- 0.24995 0.25154 0.25748 0.25884 0.26278 Eigenvalues --- 0.27673 0.29107 0.29601 0.30224 0.30692 Eigenvalues --- 0.31990 0.32966 0.33990 0.34547 0.34673 Eigenvalues --- 0.34707 0.34912 0.34940 0.35110 0.35484 Eigenvalues --- 0.35533 0.35569 0.35590 0.35604 0.35663 Eigenvalues --- 0.35846 0.35924 0.36057 0.36273 0.36406 Eigenvalues --- 0.38673 0.40474 0.40553 0.42397 0.42770 Eigenvalues --- 0.43317 0.43715 0.45843 0.46099 0.46897 Eigenvalues --- 0.46952 0.47080 0.47287 0.47470 0.47953 Eigenvalues --- 0.48276 0.48631 0.49656 0.51465 0.52007 Eigenvalues --- 0.52624 0.53223 0.54024 0.55785 0.60056 Eigenvalues --- 0.64855 0.66876 1.30901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.17410089D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35043864D-03 Quartic linear search produced a step of -0.78327. Iteration 1 RMS(Cart)= 0.00004023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 -0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 -0.00000 0.00000 0.00000 2.65924 R6 1.84678 -0.00000 -0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 -0.00000 0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 -0.00000 0.00000 0.00000 2.04290 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 0.00000 -0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 -0.00000 0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 -0.00000 0.00000 2.78464 R32 2.70982 0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 -0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 -0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64075 -0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 -0.00000 -0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 -0.00000 0.00000 -0.00000 0.00000 1.56249 A2 1.86281 -0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 -0.00000 -0.00000 -0.00000 2.11318 A5 2.25996 0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 -0.00000 -0.00000 0.00000 -0.00000 1.79151 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 0.00000 -0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 -0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 -0.00000 -0.00000 0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 -0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 -0.00000 -0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 -0.00000 0.00000 -0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 0.00000 -0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 -0.00000 0.00000 0.00000 0.00000 1.86985 A24 1.91186 -0.00000 -0.00000 0.00000 0.00000 1.91186 A25 1.91406 -0.00000 0.00000 0.00000 0.00000 1.91406 A26 1.92793 0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 0.00000 0.00000 -0.00000 -0.00000 1.94766 A28 1.93272 -0.00000 -0.00000 -0.00000 -0.00000 1.93272 A29 1.88246 -0.00000 -0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 -0.00000 0.00000 1.90809 A31 1.90145 -0.00000 0.00000 -0.00000 0.00000 1.90145 A32 1.89019 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92382 0.00000 0.00000 0.00000 0.00000 1.92382 A34 1.92587 0.00000 -0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 -0.00000 -0.00000 0.00000 -0.00000 1.93359 A36 1.89594 -0.00000 -0.00000 -0.00000 -0.00000 1.89594 A37 1.89557 -0.00000 -0.00000 -0.00000 -0.00000 1.89557 A38 1.88809 -0.00000 -0.00000 -0.00000 -0.00000 1.88809 A39 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-3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D121 3.13817 -0.00000 -0.00000 0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 -0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.757771D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978038 7.926463 6.673606 2 9 0 -1.989425 10.819146 2.821695 3 9 0 2.367589 9.376297 -0.054882 4 8 0 1.084490 8.418463 4.469846 5 7 0 1.125851 11.197429 5.089304 6 7 0 2.143072 10.918451 5.935871 7 7 0 2.702403 12.622728 4.566921 8 7 0 -0.492320 7.381522 6.489976 9 7 0 3.769256 4.254668 11.990161 10 6 0 3.060257 11.796407 5.583946 11 6 0 1.480532 12.212802 4.284055 12 6 0 -0.101847 10.427956 5.115855 13 6 0 -0.055091 9.191366 4.179647 14 6 0 -1.351162 8.339213 4.373844 15 6 0 -1.368845 7.117854 3.443973 16 6 0 -1.478306 7.879560 5.803322 17 6 0 -2.193831 7.228736 8.034152 18 6 0 -0.874517 7.012777 7.765493 19 6 0 2.985371 4.722499 11.278661 20 6 0 0.121032 6.429866 8.682282 21 6 0 -0.114466 6.371392 10.060190 22 6 0 0.818206 5.810068 10.914168 23 6 0 2.013885 5.301872 10.397280 24 6 0 2.264421 5.361920 9.023810 25 6 0 1.322501 5.922420 8.178007 26 6 0 0.069757 9.649395 2.729937 27 6 0 1.178931 9.295029 1.966158 28 6 0 1.283347 9.734480 0.658324 29 6 0 0.320496 10.524928 0.057864 30 6 0 -0.791309 10.885703 0.808368 31 6 0 -0.893045 10.445729 2.114677 32 1 0 4.018703 11.847776 6.081367 33 1 0 0.825701 12.618012 3.526288 34 1 0 0.912960 7.973638 5.322940 35 1 0 -2.207700 8.974679 4.140622 36 1 0 -2.744093 7.002966 8.934769 37 1 0 -1.027557 6.782172 10.475294 38 1 0 0.628865 5.770841 11.980417 39 1 0 3.191706 4.967739 8.624668 40 1 0 1.511281 5.963623 7.112563 41 1 0 1.953994 8.677640 2.398873 42 1 0 0.440841 10.847470 -0.969076 43 1 0 -1.579821 11.502628 0.394553 44 1 0 -0.929735 11.081082 4.841279 45 1 0 -0.240099 10.104684 6.146832 46 1 0 -0.486665 6.499193 3.616896 47 1 0 -2.259781 6.513950 3.627453 48 1 0 -1.377154 7.427778 2.397714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917539 0.000000 3 F 8.714946 5.416648 0.000000 4 O 4.647876 4.234222 4.799683 0.000000 5 N 5.481892 3.871704 5.596524 2.847472 0.000000 6 N 5.976789 5.175469 6.190134 3.085411 1.352495 7 N 7.665536 5.320900 5.657957 4.505876 2.188579 8 N 2.551367 5.245462 7.415752 2.764507 4.375101 9 N 9.342045 12.661577 13.163541 9.005570 10.139593 10 C 7.254297 5.838181 6.175200 4.068830 2.084555 11 C 6.630347 4.015143 5.259182 3.819473 1.343580 12 C 4.117831 2.996523 5.825858 2.421319 1.449150 13 C 4.045173 2.869730 4.882091 1.407210 2.499278 14 C 2.847103 2.994430 5.875224 2.438831 3.849270 15 C 3.697821 3.804196 5.594952 2.960212 5.057031 16 C 1.734586 4.218117 7.165869 2.938792 4.277816 17 C 1.718398 6.332656 9.531581 4.986694 5.953398 18 C 2.540047 6.338186 8.789524 4.083497 5.354883 19 C 8.187439 11.551536 12.267384 7.977058 9.148261 20 C 3.984823 7.620124 9.490338 4.756825 6.053826 21 C 4.699706 8.700218 10.839960 6.072885 7.038375 22 C 6.072312 9.922791 11.637811 6.957293 7.940237 23 C 6.758219 10.190991 11.223803 6.761020 7.982532 24 C 6.291559 9.292080 9.927160 5.610105 7.129505 25 C 4.977353 7.977271 8.988990 4.476308 6.115920 26 C 5.273526 2.370014 3.620750 2.360543 3.013032 27 C 6.427552 3.618475 2.346085 2.654381 3.657320 28 C 7.590253 4.070346 1.346305 4.037220 4.668899 29 C 7.835840 3.614009 2.350033 4.948381 5.139674 30 C 6.923865 2.343800 3.605848 4.797116 4.700967 31 C 5.610502 1.356969 4.059853 3.683378 3.672792 32 H 8.042501 6.912391 6.818206 4.792368 3.126617 33 H 6.810630 3.414280 5.070593 4.312017 2.133346 34 H 4.119027 4.772524 5.744943 0.977272 3.239250 35 H 2.847487 2.277997 6.220677 3.355038 4.117424 36 H 2.453658 7.245856 10.610175 6.049564 6.881685 37 H 4.423417 8.706316 11.364027 6.572945 7.289757 38 H 6.768951 10.780678 12.683489 7.976602 8.785345 39 H 7.115225 9.734351 9.769808 5.797448 7.454904 40 H 4.919289 7.364957 7.984478 3.632127 5.624488 41 H 6.569821 4.507258 2.584588 2.261004 3.778039 42 H 8.867446 4.502992 2.590841 5.991346 6.107019 43 H 7.360059 2.554592 4.506142 5.763561 5.427199 44 H 4.183849 2.295707 6.144187 3.359257 2.073762 45 H 3.538142 3.824544 6.766967 2.722161 2.044084 46 H 4.193746 4.642481 5.468679 2.622908 5.180890 47 H 3.433676 4.388285 6.570021 3.939663 5.961081 48 H 4.592903 3.472177 4.882116 3.366731 5.264975 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445468 6.432312 0.000000 9 N 9.149039 11.236864 7.628255 0.000000 10 C 1.317531 1.358383 5.738719 9.920691 0.000000 11 C 2.200636 1.319478 5.665642 11.311685 2.087733 12 C 2.439810 3.603078 3.364735 10.017535 3.477164 13 C 3.301373 4.419050 2.967208 10.000037 4.296939 14 C 4.615416 5.900608 2.476449 10.045420 5.733860 15 C 5.743488 6.938279 3.180559 10.374741 6.788614 16 C 4.729355 6.442411 1.300655 8.885590 5.999030 17 C 6.068402 8.067834 2.302817 7.749419 7.380553 18 C 5.263805 7.382193 1.381662 6.857085 6.566940 19 C 8.224640 10.370205 6.488162 1.157399 9.081606 20 C 5.637270 7.870909 2.467398 5.383594 6.858461 21 C 6.540812 8.785782 3.729553 4.825827 7.716632 22 C 7.254950 9.500005 4.874467 3.505100 8.323120 23 C 7.174038 9.384140 5.086554 2.591376 8.151201 24 C 6.358076 8.530828 4.254260 3.505677 7.339526 25 C 5.537222 7.735516 2.876109 4.827061 6.652268 26 C 4.023326 4.375620 4.426858 11.337598 4.658124 27 C 4.395871 4.489824 5.188402 11.515018 4.783792 28 C 5.476625 5.062888 6.534338 12.830379 5.627673 29 C 6.166653 5.514149 7.205119 13.913656 6.297660 30 C 5.907872 5.417564 6.682017 13.776860 6.202426 31 C 4.903366 4.866218 5.356602 12.553544 5.430355 32 H 2.098287 2.150987 6.361109 9.624519 1.081058 33 H 3.229561 2.145914 6.159664 12.257536 3.146780 34 H 3.249735 5.038622 1.920256 8.151135 4.392331 35 H 5.092188 6.131811 3.316646 10.936990 6.147902 36 H 6.943255 8.962374 3.345266 7.701446 8.239877 37 H 6.911444 9.106788 4.065521 5.629610 8.110368 38 H 8.082527 10.305719 5.830634 3.487253 9.117783 39 H 6.613640 8.677765 4.894416 3.488348 7.476228 40 H 5.131675 7.227915 2.532285 5.640030 6.225542 41 H 4.191341 4.563362 4.939787 10.716841 4.592953 42 H 7.112026 6.238066 8.277744 14.915938 7.120668 43 H 6.701298 6.082822 7.437765 14.683448 6.967526 44 H 3.265995 3.955297 4.073853 10.944723 4.121077 45 H 2.527098 4.182701 2.756261 9.189238 3.751149 46 H 5.641188 6.969246 3.005516 9.657242 6.671613 47 H 6.641802 7.926098 3.474282 10.554076 7.748226 48 H 6.090594 6.952392 4.187084 11.338835 6.994827 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390887 1.551717 0.000000 14 C 4.799088 2.544448 1.563226 0.000000 15 C 5.897726 3.918832 2.562541 1.535151 0.000000 16 C 5.462589 2.976839 2.526400 1.506936 2.481674 17 C 7.239135 4.809144 4.825281 3.916773 4.665045 18 C 6.686323 4.391019 4.275043 3.672861 4.350970 19 C 10.358267 8.947812 8.922510 8.919789 9.277892 20 C 7.391548 5.362257 5.284943 4.937165 5.489348 21 C 8.368382 6.395492 6.522006 6.142985 6.775323 22 C 9.240784 7.469393 7.586145 7.340203 7.892865 23 C 9.242129 7.658101 7.620222 7.538619 7.942868 24 C 8.367457 6.821734 6.596264 6.599916 6.886110 25 C 7.399780 5.630754 5.345152 5.240326 5.575257 26 C 3.313099 2.515594 1.525463 2.537325 2.998019 27 C 3.738584 3.583923 2.536354 3.621036 3.662675 28 C 4.396236 4.719031 3.806062 4.763664 4.651956 29 C 4.696306 5.076519 4.348396 5.118542 5.091931 30 C 4.359226 4.386267 3.844258 4.417088 4.634290 31 C 3.669144 3.103769 2.557283 3.122678 3.614991 32 H 3.131435 4.463971 5.221958 6.637854 7.638958 33 H 1.080374 2.860667 3.597857 4.874957 5.922377 34 H 4.401356 2.663906 1.930571 2.482071 3.077259 35 H 4.910098 2.738195 2.163839 1.091726 2.153322 36 H 8.162045 5.770280 5.884812 4.952561 5.661568 37 H 8.608931 6.547692 6.810659 6.305299 7.047599 38 H 10.072645 8.327357 8.545162 8.269039 8.869959 39 H 8.617423 7.278271 6.938222 7.076298 7.229193 40 H 6.859566 5.149689 4.633988 4.619263 4.804783 41 H 4.034284 3.830415 2.733403 3.865113 3.816598 42 H 5.526343 6.123470 5.431204 6.168421 6.054750 43 H 4.999833 5.062609 4.689741 5.088637 5.345064 44 H 2.720418 1.089663 2.184900 2.813173 4.225217 45 H 3.297677 1.089281 2.176739 2.737670 4.183380 46 H 6.079497 4.222575 2.784015 2.169331 1.091277 47 H 6.848209 4.710781 3.511998 2.171237 1.091848 48 H 5.883970 4.244498 2.834322 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737621 6.605467 5.699689 0.000000 20 C 3.598319 2.533151 1.473569 4.226195 0.000000 21 C 4.717579 3.027148 2.500937 3.716518 1.399110 22 C 5.973066 4.402213 3.771734 2.451992 2.418991 23 C 6.320152 5.196350 4.265720 1.433977 2.792218 24 C 5.542387 4.933603 3.763193 2.452139 2.418940 25 C 4.161014 3.753897 2.487153 3.717392 1.398328 26 C 3.869691 6.254448 5.761964 10.288625 6.767452 27 C 4.877324 7.243317 6.561829 10.530621 7.377983 28 C 6.126864 8.530672 7.910493 11.866272 8.755304 29 C 6.576013 8.989321 8.553994 12.910308 9.549341 30 C 5.870131 8.219029 7.962919 12.723028 9.093150 31 C 4.531430 6.861580 6.611900 11.479376 7.764595 32 H 6.785363 7.984014 7.082167 8.879708 7.163124 33 H 5.739884 7.647399 7.230509 11.273979 8.085418 34 H 2.440854 4.190191 3.175593 7.094745 3.780947 35 H 2.120347 4.267093 4.331988 9.797990 5.703134 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820245 2.742041 2.723899 4.581619 2.158302 38 H 6.858817 5.066170 4.644152 2.672939 3.401456 39 H 6.184473 5.870675 4.631903 2.673274 3.401496 40 H 3.784515 4.022150 2.686833 4.590174 2.148067 41 H 4.899784 7.145638 6.290696 9.775353 6.920511 42 H 7.639175 10.054593 9.629524 13.928279 10.619143 43 H 6.510891 8.775342 8.659501 13.611573 9.864697 44 H 3.387654 5.160712 5.010507 9.858982 6.123008 45 H 2.569500 3.956023 3.547173 8.106000 4.479197 46 H 2.769336 4.791534 4.198220 8.597344 5.102179 47 H 2.685144 4.464781 4.392171 9.447852 5.588080 48 H 3.436932 5.698773 5.407210 10.257747 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031927 9.070957 9.026004 7.925391 6.718719 27 C 8.702521 9.609473 9.366230 8.152182 7.069807 28 C 10.082625 10.990893 10.725156 9.490160 8.430835 29 C 10.839169 11.846391 11.706896 10.527283 9.387429 30 C 10.316653 11.422777 11.445328 10.360654 9.133124 31 C 8.963123 10.092016 10.174037 9.140614 7.882445 32 H 7.931261 8.369771 8.092914 7.334971 6.839243 33 H 9.088237 10.046340 10.106841 9.216482 8.168002 34 H 5.105323 5.995986 5.839460 4.726939 3.539297 35 H 6.797059 8.065470 8.393870 7.543037 6.170825 36 H 2.929231 4.246293 5.260325 5.271260 4.275214 37 H 1.083876 2.131768 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263963 9.056669 8.681816 7.414860 6.433383 42 H 11.915886 12.912371 12.744496 11.544456 10.426052 43 H 11.040895 12.199101 12.305228 11.267234 10.007214 44 H 7.076926 8.229148 8.540101 7.772066 6.543555 45 H 5.409955 6.503171 6.798070 6.086331 4.904969 46 H 6.455300 7.444982 7.325294 6.172243 4.940595 47 H 6.782537 7.941390 8.097155 7.135562 5.821529 48 H 7.837338 8.942404 8.944925 7.837983 6.554847 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626646 5.613891 6.430987 7.190914 7.201828 33 H 3.165172 3.687953 4.092605 4.082425 3.605927 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762623 4.037349 4.989099 5.046183 4.094154 36 H 7.308987 8.318967 9.601093 10.029724 9.215607 37 H 8.331605 9.142671 10.508535 11.151158 10.504488 38 H 10.046252 10.630515 12.013683 12.839148 12.369050 39 H 8.149376 8.192219 9.477674 10.607372 10.582120 40 H 5.905110 6.139561 7.478538 8.484825 8.322961 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739796 3.987829 4.920182 4.975284 4.040014 45 H 3.460993 4.488566 5.708035 6.129144 5.423378 46 H 3.319650 3.649088 4.727914 5.433670 5.217481 47 H 4.007904 4.724303 5.633941 5.957158 5.405171 48 H 2.671985 3.194752 3.927419 4.236657 3.850518 31 32 33 34 35 31 C 0.000000 32 H 6.467274 0.000000 33 H 3.108947 4.161364 0.000000 34 H 4.434619 5.022927 4.980541 0.000000 35 H 2.827854 7.126659 4.780461 3.484031 0.000000 36 H 7.860830 8.794856 8.574605 5.230827 5.211450 37 H 9.129056 8.392358 9.261765 5.633112 6.806460 38 H 11.022868 9.122441 10.880937 7.018192 8.931577 39 H 9.437879 7.381546 9.493058 5.012935 8.081820 40 H 7.130843 6.478718 7.590276 2.756973 5.632913 41 H 3.363411 5.279541 4.250958 3.182694 4.521240 42 H 3.383811 7.969344 4.846776 6.933345 6.052365 43 H 2.132492 7.987643 4.103460 6.554138 4.562652 44 H 2.799889 5.158748 2.678230 3.644686 2.561454 45 H 4.098894 4.602179 3.784178 2.559238 3.028736 46 H 4.242281 7.414802 6.258631 2.653964 3.060111 47 H 4.428921 8.595973 6.840322 3.882222 2.514207 48 H 3.069609 7.888026 5.750199 3.754934 2.473951 36 37 38 39 40 36 H 0.000000 37 H 2.316995 0.000000 38 H 4.708604 2.455996 0.000000 39 H 6.282676 4.951682 4.298160 0.000000 40 H 4.744352 4.292281 4.950942 2.470238 0.000000 41 H 8.221587 8.815386 10.100072 7.352267 5.457176 42 H 11.090995 12.233415 13.910316 11.583541 9.503194 43 H 9.723054 11.144911 13.113501 11.541535 9.239434 44 H 6.056367 7.087477 9.033006 8.286934 6.107838 45 H 4.864487 5.513144 7.319017 6.656212 4.598734 46 H 5.799098 6.885511 8.468966 6.399496 4.061811 47 H 5.351757 6.962992 8.869527 7.555239 5.164278 48 H 6.691941 8.110877 9.929640 8.105629 5.719843 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478591 5.974385 4.513722 0.000000 45 H 4.571400 7.186902 6.069416 1.770147 0.000000 46 H 3.490849 6.387403 6.050855 4.763311 4.411455 47 H 4.893553 6.870286 5.983384 4.909286 4.829053 48 H 3.557907 5.131732 4.545122 4.417898 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299193 0.0724514 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4532511844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40162.chk" B after Tr= -0.000016 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000033 0.000021 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2203. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2934 2797. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2203. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2074 1020. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 2 cycles NFock= 2 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 -0.000000146 0.000000568 0.000000179 2 9 0.000000331 0.000001114 0.000000655 3 9 -0.000000382 0.000000420 -0.000000042 4 8 -0.000000160 -0.000000067 -0.000000117 5 7 0.000000797 -0.000000308 0.000000326 6 7 0.000000660 -0.000000574 0.000000178 7 7 0.000001089 -0.000000611 0.000000376 8 7 -0.000000206 0.000000180 -0.000000021 9 7 -0.000000429 -0.000002091 -0.000001083 10 6 0.000000939 -0.000000702 0.000000338 11 6 0.000000748 0.000000103 0.000000694 12 6 0.000000542 0.000000216 0.000000362 13 6 0.000000042 0.000000248 0.000000178 14 6 -0.000000130 0.000000688 0.000000071 15 6 -0.000000669 0.000000725 -0.000000100 16 6 -0.000000130 0.000000357 0.000000103 17 6 -0.000000028 0.000000260 0.000000084 18 6 -0.000000126 -0.000000093 -0.000000246 19 6 -0.000000529 -0.000001715 -0.000001033 20 6 -0.000000231 -0.000000505 -0.000000345 21 6 -0.000000098 -0.000000753 -0.000000328 22 6 -0.000000155 -0.000001048 -0.000000533 23 6 -0.000000290 -0.000001353 -0.000000738 24 6 -0.000000492 -0.000001189 -0.000000719 25 6 -0.000000451 -0.000000689 -0.000000541 26 6 0.000000089 0.000000519 0.000000222 27 6 -0.000000209 0.000000370 0.000000078 28 6 -0.000000150 0.000000581 0.000000054 29 6 -0.000000013 0.000000946 0.000000389 30 6 0.000000136 0.000001138 0.000000542 31 6 0.000000162 0.000000949 0.000000454 32 1 0.000000985 -0.000001143 0.000000191 33 1 0.000000914 0.000000217 0.000000692 34 1 -0.000000129 -0.000000076 -0.000000149 35 1 0.000000020 0.000001013 0.000000411 36 1 -0.000000057 0.000000248 0.000000058 37 1 0.000000066 -0.000000508 -0.000000162 38 1 -0.000000050 -0.000001219 -0.000000523 39 1 -0.000000647 -0.000001341 -0.000000928 40 1 -0.000000538 -0.000000641 -0.000000568 41 1 -0.000000282 0.000000081 -0.000000137 42 1 -0.000000037 0.000001113 0.000000396 43 1 0.000000290 0.000001433 0.000000732 44 1 0.000000663 0.000000460 0.000000568 45 1 0.000000485 0.000000039 0.000000331 46 1 -0.000000787 0.000000580 -0.000000289 47 1 -0.000000760 0.000001036 -0.000000064 48 1 -0.000000649 0.000001022 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002091 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000048 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 28 DE= -4.82D-11 DEPred=-1.76D-11 R= 2.74D+00 Trust test= 2.74D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00231 0.00244 0.00306 0.00401 0.00785 Eigenvalues --- 0.00883 0.00999 0.01436 0.01447 0.01652 Eigenvalues --- 0.01815 0.01897 0.02036 0.02123 0.02125 Eigenvalues --- 0.02176 0.02187 0.02213 0.02224 0.02224 Eigenvalues --- 0.02239 0.02240 0.02250 0.02261 0.02266 Eigenvalues --- 0.02277 0.02297 0.02300 0.02330 0.02407 Eigenvalues --- 0.02513 0.02539 0.02564 0.03212 0.04378 Eigenvalues --- 0.04649 0.04948 0.05184 0.05399 0.05528 Eigenvalues --- 0.05607 0.05979 0.06739 0.06840 0.07012 Eigenvalues --- 0.07420 0.08398 0.08552 0.09540 0.12724 Eigenvalues --- 0.15200 0.15717 0.15840 0.15978 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16033 0.16079 0.16223 0.17124 0.17359 Eigenvalues --- 0.18731 0.19387 0.20940 0.22031 0.22275 Eigenvalues --- 0.22506 0.23001 0.23325 0.23347 0.23676 Eigenvalues --- 0.24158 0.24221 0.24548 0.24838 0.24987 Eigenvalues --- 0.24997 0.25158 0.25748 0.25888 0.26306 Eigenvalues --- 0.27739 0.29120 0.29627 0.30253 0.30658 Eigenvalues --- 0.32035 0.32975 0.33976 0.34552 0.34673 Eigenvalues --- 0.34708 0.34915 0.34945 0.35110 0.35484 Eigenvalues --- 0.35533 0.35570 0.35592 0.35605 0.35668 Eigenvalues --- 0.35846 0.35926 0.36053 0.36275 0.36397 Eigenvalues --- 0.38726 0.40465 0.40602 0.42403 0.42776 Eigenvalues --- 0.43357 0.43783 0.45881 0.46100 0.46875 Eigenvalues --- 0.46966 0.47099 0.47288 0.47474 0.47972 Eigenvalues --- 0.48284 0.48635 0.49719 0.51529 0.52009 Eigenvalues --- 0.52637 0.53246 0.54028 0.55810 0.60078 Eigenvalues --- 0.64933 0.66907 1.30945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-7.29308270D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31240216D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 -0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 -0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 -0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 -0.00000 0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 -0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61470 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 0.00000 0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 -0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 0.00000 0.00000 -0.00000 -0.00000 2.25996 A6 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 -0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.89735 -0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 -0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 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0.00000 0.00000 0.01492 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D105 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D106 3.12677 -0.00000 0.00000 -0.00000 -0.00000 3.12677 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D110 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 D111 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D112 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D116 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D121 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-4.039572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978070 7.926371 6.673569 2 9 0 -1.989408 10.819180 2.821723 3 9 0 2.367564 9.376291 -0.054897 4 8 0 1.084474 8.418418 4.469821 5 7 0 1.125886 11.197380 5.089314 6 7 0 2.143120 10.918364 5.935851 7 7 0 2.702439 12.622683 4.566947 8 7 0 -0.492329 7.381521 6.489968 9 7 0 3.769293 4.254811 11.990200 10 6 0 3.060306 11.796325 5.583938 11 6 0 1.480557 12.212779 4.284094 12 6 0 -0.101823 10.427924 5.115867 13 6 0 -0.055095 9.191344 4.179642 14 6 0 -1.351180 8.339213 4.373835 15 6 0 -1.368898 7.117871 3.443941 16 6 0 -1.478322 7.879534 5.803307 17 6 0 -2.193857 7.228656 8.034118 18 6 0 -0.874531 7.012748 7.765476 19 6 0 2.985398 4.722610 11.278691 20 6 0 0.121026 6.429868 8.682275 21 6 0 -0.114491 6.371374 10.060179 22 6 0 0.818191 5.810085 10.914169 23 6 0 2.013901 5.301944 10.397297 24 6 0 2.264456 5.362011 9.023831 25 6 0 1.322525 5.922477 8.178017 26 6 0 0.069752 9.649392 2.729937 27 6 0 1.178915 9.295015 1.966147 28 6 0 1.283333 9.734483 0.658319 29 6 0 0.320494 10.524960 0.057876 30 6 0 -0.791301 10.885745 0.808391 31 6 0 -0.893038 10.445753 2.114694 32 1 0 4.018763 11.847666 6.081341 33 1 0 0.825714 12.618021 3.526355 34 1 0 0.912950 7.973604 5.322922 35 1 0 -2.207708 8.974700 4.140635 36 1 0 -2.744124 7.002858 8.934725 37 1 0 -1.027606 6.782112 10.475272 38 1 0 0.628835 5.770844 11.980415 39 1 0 3.191764 4.967874 8.624702 40 1 0 1.511321 5.963694 7.112577 41 1 0 1.953967 8.677605 2.398849 42 1 0 0.440841 10.847515 -0.969059 43 1 0 -1.579802 11.502692 0.394590 44 1 0 -0.929703 11.081067 4.841307 45 1 0 -0.240072 10.104640 6.146841 46 1 0 -0.486726 6.499192 3.616842 47 1 0 -2.259842 6.513980 3.627423 48 1 0 -1.377217 7.427815 2.397689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917572 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647890 4.234222 4.799679 0.000000 5 N 5.481953 3.871699 5.596520 2.847476 0.000000 6 N 5.976858 5.175463 6.190107 3.085402 1.352494 7 N 7.665597 5.320889 5.657972 4.505895 2.188579 8 N 2.551367 5.245452 7.415751 2.764500 4.375069 9 N 9.342046 12.661538 13.163540 9.005553 10.139482 10 C 7.254365 5.838171 6.175185 4.068836 2.084555 11 C 6.630403 4.015134 5.259210 3.819497 1.343580 12 C 4.117888 2.996523 5.825856 2.421320 1.449150 13 C 4.045196 2.869731 4.882090 1.407210 2.499279 14 C 2.847101 2.994433 5.875224 2.438831 3.849270 15 C 3.697783 3.804192 5.594951 2.960217 5.057033 16 C 1.734587 4.218124 7.165869 2.938793 4.277825 17 C 1.718398 6.332671 9.531583 4.986703 5.953430 18 C 2.540048 6.338183 8.789525 4.083498 5.354872 19 C 8.187440 11.551500 12.267382 7.977042 9.148159 20 C 3.984823 7.620109 9.490338 4.756819 6.053782 21 C 4.699705 8.700203 10.839967 6.072891 7.038350 22 C 6.072310 9.922768 11.637818 6.957293 7.940186 23 C 6.758220 10.190961 11.223802 6.761007 7.982444 24 C 6.291561 9.292050 9.927153 5.610078 7.129396 25 C 4.977355 7.977248 8.988983 4.476282 6.115828 26 C 5.273542 2.370015 3.620749 2.360541 3.013029 27 C 6.427560 3.618475 2.346085 2.654378 3.657318 28 C 7.590261 4.070346 1.346305 4.037217 4.668894 29 C 7.835852 3.614009 2.350033 4.948378 5.139666 30 C 6.923884 2.343800 3.605849 4.797114 4.700960 31 C 5.610524 1.356969 4.059852 3.683377 3.672787 32 H 8.042571 6.912380 6.818180 4.792368 3.126616 33 H 6.810676 3.414271 5.070649 4.312048 2.133346 34 H 4.119043 4.772524 5.744943 0.977273 3.239235 35 H 2.847491 2.278001 6.220681 3.355037 4.117420 36 H 2.453657 7.245875 10.610177 6.049574 6.881728 37 H 4.423413 8.706308 11.364040 6.572961 7.289764 38 H 6.768949 10.780655 12.683499 7.976608 8.785307 39 H 7.115228 9.734315 9.769794 5.797409 7.454768 40 H 4.919294 7.364935 7.984463 3.632083 5.624377 41 H 6.569823 4.507258 2.584588 2.261000 3.778040 42 H 8.867457 4.502993 2.590840 5.991343 6.107010 43 H 7.360082 2.554592 4.506142 5.763560 5.427190 44 H 4.183909 2.295708 6.144188 3.359258 2.073760 45 H 3.538210 3.824545 6.766965 2.722162 2.044085 46 H 4.193711 4.642474 5.468668 2.622913 5.180894 47 H 3.433614 4.388284 6.570022 3.939666 5.961083 48 H 4.592868 3.472167 4.882122 3.366741 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445436 6.432289 0.000000 9 N 9.148909 11.236732 7.628256 0.000000 10 C 1.317531 1.358383 5.738694 9.920549 0.000000 11 C 2.200636 1.319478 5.665617 11.311571 2.087734 12 C 2.439810 3.603077 3.364703 10.017451 3.477164 13 C 3.301366 4.419059 2.967194 10.000006 4.296940 14 C 4.615414 5.900613 2.476452 10.045427 5.733862 15 C 5.743486 6.938291 3.180592 10.374809 6.788620 16 C 4.729366 6.442423 1.300655 8.885591 5.999043 17 C 6.068447 8.067870 2.302816 7.749419 7.380597 18 C 5.263800 7.382187 1.381663 6.857085 6.566937 19 C 8.224520 10.370087 6.488163 1.157400 9.081479 20 C 5.637225 7.870869 2.467399 5.383595 6.858420 21 C 6.540796 8.785759 3.729553 4.825826 7.716616 22 C 7.254902 9.499953 4.874467 3.505099 8.323071 23 C 7.173937 9.384044 5.086556 2.591376 8.151097 24 C 6.357940 8.530709 4.254262 3.505678 7.339389 25 C 5.537109 7.735421 2.876111 4.827062 6.652159 26 C 4.023311 4.375627 4.426851 11.337574 4.658117 27 C 4.395851 4.489840 5.188398 11.515006 4.783784 28 C 5.476601 5.062898 6.534336 12.830368 5.627659 29 C 6.166629 5.514148 7.205116 13.913639 6.297642 30 C 5.907854 5.417556 6.682013 13.776834 6.202409 31 C 4.903352 4.866213 5.356595 12.553514 5.430343 32 H 2.098286 2.150987 6.361084 9.624360 1.081058 33 H 3.229560 2.145915 6.159641 12.257431 3.146781 34 H 3.249710 5.038621 1.920253 8.151117 4.392318 35 H 5.092184 6.131808 3.316641 10.936982 6.147899 36 H 6.943313 8.962420 3.345266 7.701448 8.239934 37 H 6.911471 9.106800 4.065521 5.629609 8.110395 38 H 8.082498 10.305679 5.830634 3.487252 9.117751 39 H 6.613464 8.677610 4.894417 3.488349 7.476047 40 H 5.131531 7.227802 2.532289 5.640029 6.225406 41 H 4.191320 4.563387 4.939783 10.716834 4.592950 42 H 7.112001 6.238062 8.277742 14.915922 7.120646 43 H 6.701280 6.082807 7.437761 14.683418 6.967506 44 H 3.265998 3.955289 4.073821 10.944634 4.121076 45 H 2.527107 4.182700 2.756220 9.189143 3.751154 46 H 5.641186 6.969262 3.005560 9.657333 6.671620 47 H 6.641800 7.926108 3.474319 10.554163 7.748231 48 H 6.090590 6.952404 4.187113 11.338906 6.994831 11 12 13 14 15 11 C 0.000000 12 C 2.526159 0.000000 13 C 3.390901 1.551718 0.000000 14 C 4.799094 2.544449 1.563226 0.000000 15 C 5.897740 3.918834 2.562542 1.535152 0.000000 16 C 5.462599 2.976847 2.526402 1.506937 2.481675 17 C 7.239163 4.809170 4.825291 3.916773 4.665035 18 C 6.686313 4.391007 4.275040 3.672864 4.350989 19 C 10.358163 8.947734 8.922481 8.919795 9.277956 20 C 7.391507 5.362218 5.284929 4.937169 5.489386 21 C 8.368354 6.395466 6.522000 6.142987 6.775352 22 C 9.240731 7.469349 7.586132 7.340206 7.892906 23 C 9.242042 7.658033 7.620198 7.538624 7.942926 24 C 8.367354 6.821652 6.596232 6.599925 6.886180 25 C 7.399696 5.630682 5.345122 5.240334 5.575320 26 C 3.313115 2.515593 1.525464 2.537325 2.998018 27 C 3.738611 3.583923 2.536353 3.621036 3.662674 28 C 4.396259 4.719030 3.806062 4.763665 4.651954 29 C 4.696317 5.076518 4.348396 5.118543 5.091928 30 C 4.359228 4.386266 3.844259 4.417090 4.634287 31 C 3.669146 3.103768 2.557284 3.122679 3.614988 32 H 3.131436 4.463971 5.221956 6.637854 7.638961 33 H 1.080374 2.860664 3.597878 4.874966 5.922395 34 H 4.401357 2.663893 1.930568 2.482080 3.077284 35 H 4.910096 2.738191 2.163838 1.091726 2.153322 36 H 8.162082 5.770313 5.884825 4.952560 5.661553 37 H 8.608932 6.547690 6.810663 6.305299 7.047611 38 H 10.072602 8.327321 8.545153 8.269040 8.869994 39 H 8.617294 7.278172 6.938181 7.076308 7.229274 40 H 6.859470 5.149605 4.633950 4.619275 4.804859 41 H 4.034318 3.830414 2.733402 3.865111 3.816598 42 H 5.526353 6.123468 5.431204 6.168423 6.054748 43 H 4.999827 5.062608 4.689742 5.088641 5.345061 44 H 2.720407 1.089663 2.184900 2.813172 4.225215 45 H 3.297672 1.089281 2.176739 2.737671 4.183384 46 H 6.079515 4.222578 2.784014 2.169331 1.091277 47 H 6.848220 4.710782 3.511998 2.171237 1.091848 48 H 5.883985 4.244499 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699689 0.000000 20 C 3.598320 2.533151 1.473568 4.226195 0.000000 21 C 4.717578 3.027147 2.500937 3.716518 1.399110 22 C 5.973065 4.402212 3.771734 2.451991 2.418992 23 C 6.320153 5.196350 4.265721 1.433977 2.792219 24 C 5.542390 4.933604 3.763194 2.452139 2.418940 25 C 4.161017 3.753898 2.487154 3.717392 1.398328 26 C 3.869694 6.254457 5.761963 10.288603 6.767443 27 C 4.877324 7.243321 6.561829 10.530609 7.377978 28 C 6.126865 8.530676 7.910493 11.866263 8.755302 29 C 6.576016 8.989328 8.553994 12.910292 9.549336 30 C 5.870135 8.219039 7.962918 12.723005 9.093142 31 C 4.531435 6.861591 6.611899 11.479350 7.764585 32 H 6.785375 7.984062 7.082166 8.879567 7.163082 33 H 5.739891 7.647418 7.230496 11.273883 8.085378 34 H 2.440861 4.190201 3.175595 7.094729 3.780941 35 H 2.120347 4.267092 4.331984 9.797982 5.703128 36 H 3.489498 1.079292 2.205135 6.597055 2.932769 37 H 4.820243 2.742038 2.723898 4.581618 2.158302 38 H 6.858816 5.066169 4.644152 2.672938 3.401457 39 H 6.184476 5.870676 4.631904 2.673275 3.401496 40 H 3.784521 4.022153 2.686835 4.590174 2.148067 41 H 4.899782 7.145639 6.290695 9.775347 6.920508 42 H 7.639178 10.054600 9.629525 13.928266 10.619140 43 H 6.510898 8.775354 8.659501 13.611547 9.864689 44 H 3.387660 5.160736 5.010492 9.858899 6.122966 45 H 2.569508 3.956056 3.547156 8.105910 4.479148 46 H 2.769339 4.791529 4.198249 8.597431 5.102233 47 H 2.685141 4.464760 4.392190 9.447933 5.588125 48 H 3.436932 5.698763 5.407227 10.257813 6.537327 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398244 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410198 2.784513 2.405881 1.384470 0.000000 26 C 8.031924 9.070948 9.025986 7.925368 6.718698 27 C 8.702524 9.609472 9.366221 8.152166 7.069792 28 C 10.082628 10.990893 10.725149 9.490148 8.430824 29 C 10.839167 11.846385 11.706884 10.527268 9.387417 30 C 10.316647 11.422764 11.445309 10.360634 9.133109 31 C 8.963115 10.092001 10.174015 9.140589 7.882426 32 H 7.931250 8.369724 8.092801 7.334818 6.839124 33 H 9.088204 10.046285 10.106761 9.216392 8.167930 34 H 5.105329 5.995985 5.839447 4.726913 3.539271 35 H 6.797049 8.065459 8.393863 7.543034 6.170823 36 H 2.929230 4.246293 5.260326 5.271261 4.275215 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403496 3.868129 39 H 3.868039 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263970 9.056673 8.681811 7.414846 6.433369 42 H 11.915885 12.912366 12.744486 11.544443 10.426043 43 H 11.040886 12.199086 12.305207 11.267212 10.007199 44 H 7.076892 8.229097 8.540029 7.771985 6.543486 45 H 5.409923 6.503118 6.797989 6.086235 4.904882 46 H 6.455346 7.445043 7.325375 6.172334 4.940679 47 H 6.782567 7.941437 8.097228 7.135651 5.821609 48 H 7.837365 8.942443 8.944983 7.838053 6.554909 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823012 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389074 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626634 5.613874 6.430963 7.190888 7.201806 33 H 3.165205 3.688003 4.092657 4.082462 3.605946 34 H 3.200441 3.617292 4.999641 5.880572 5.636136 35 H 2.762625 4.037352 4.989104 5.046189 4.094161 36 H 7.308997 8.318972 9.601098 10.029732 9.215619 37 H 8.331609 9.142681 10.508545 11.151162 10.504487 38 H 10.046245 10.630518 12.013686 12.839144 12.369039 39 H 8.149345 8.192195 9.477654 10.607351 10.582094 40 H 5.905084 6.139538 7.478521 8.484811 8.322945 41 H 2.145753 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144059 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739797 3.987831 4.920184 4.975284 4.040014 45 H 3.460993 4.488565 5.708034 6.129143 5.423377 46 H 3.319642 3.649079 4.727904 5.433658 5.217472 47 H 4.007904 4.724303 5.633943 5.957160 5.405172 48 H 2.671986 3.194757 3.927423 4.236656 3.850513 31 32 33 34 35 31 C 0.000000 32 H 6.467259 0.000000 33 H 3.108962 4.161365 0.000000 34 H 4.434619 5.022910 4.980550 0.000000 35 H 2.827860 7.126655 4.780458 3.484036 0.000000 36 H 7.860844 8.794919 8.574629 5.230838 5.211449 37 H 9.129055 8.392396 9.261754 5.633127 6.806446 38 H 11.022855 9.122414 10.880888 7.018196 8.931563 39 H 9.437848 7.381338 9.492949 5.012899 8.081819 40 H 7.130823 6.478568 7.590198 2.756927 5.632918 41 H 3.363411 5.279528 4.251012 3.182694 4.521241 42 H 3.383811 7.969314 4.846810 6.933346 6.052373 43 H 2.132492 7.987620 4.103465 6.554139 4.562659 44 H 2.799890 5.158748 2.678212 3.644674 2.561449 45 H 4.098894 4.602185 3.784168 2.559222 3.028732 46 H 4.242273 7.414807 6.258655 2.653996 3.060110 47 H 4.428921 8.595976 6.840336 3.882245 2.514209 48 H 3.069603 7.888027 5.750220 3.754962 2.473949 36 37 38 39 40 36 H 0.000000 37 H 2.316992 0.000000 38 H 4.708603 2.455996 0.000000 39 H 6.282678 4.951682 4.298159 0.000000 40 H 4.744355 4.292281 4.950941 2.470236 0.000000 41 H 8.221589 8.815400 10.100081 7.352244 5.457149 42 H 11.091002 12.233419 13.910313 11.583523 9.503182 43 H 9.723068 11.144907 13.113485 11.541509 9.239420 44 H 6.056400 7.087465 9.032960 8.286839 6.107763 45 H 4.864527 5.513141 7.318973 6.656099 4.598636 46 H 5.799087 6.885540 8.469021 6.399600 4.061910 47 H 5.351728 6.962998 8.869565 7.555345 5.164376 48 H 6.691925 8.110888 9.929674 8.105712 5.719918 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478592 5.974386 4.513722 0.000000 45 H 4.571398 7.186900 6.069416 1.770147 0.000000 46 H 3.490841 6.387392 6.050845 4.763310 4.411461 47 H 4.893552 6.870288 5.983386 4.909283 4.829055 48 H 3.557916 5.131732 4.545115 4.417893 4.744958 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299187 0.0724520 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4540103821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000072 -0.000029 0.000026 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1834. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1834. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2427 565. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000276 0.000000750 0.000000267 2 9 0.000000529 0.000001032 0.000000581 3 9 -0.000000218 0.000000377 -0.000000212 4 8 -0.000000034 -0.000000366 0.000000019 5 7 0.000000471 0.000000653 0.000000150 6 7 0.000001061 -0.000000492 0.000000564 7 7 0.000000743 -0.000000110 0.000000490 8 7 -0.000000232 0.000000040 -0.000000066 9 7 -0.000000672 -0.000002033 -0.000001292 10 6 0.000000831 -0.000001393 0.000000294 11 6 0.000001233 -0.000000517 0.000000367 12 6 0.000000148 -0.000000566 0.000000422 13 6 0.000000095 0.000000992 0.000000023 14 6 -0.000000240 0.000000166 0.000000392 15 6 -0.000000503 0.000001099 0.000000003 16 6 -0.000000232 0.000000726 -0.000000107 17 6 -0.000000329 0.000000359 0.000000023 18 6 -0.000000155 -0.000000121 -0.000000159 19 6 -0.000000099 -0.000001902 -0.000000691 20 6 -0.000000222 -0.000000512 -0.000000161 21 6 -0.000000122 -0.000000574 -0.000000437 22 6 0.000000043 -0.000001223 -0.000000615 23 6 -0.000000698 -0.000001195 -0.000000740 24 6 -0.000000553 -0.000001060 -0.000000873 25 6 -0.000000210 -0.000000923 -0.000000549 26 6 -0.000000154 0.000000595 0.000000287 27 6 0.000000032 0.000000400 -0.000000142 28 6 -0.000000397 0.000000542 0.000000551 29 6 -0.000000055 0.000001045 0.000000164 30 6 0.000000290 0.000001092 0.000000432 31 6 0.000000036 0.000000872 0.000000787 32 1 0.000001002 -0.000001006 0.000000163 33 1 0.000000961 0.000000208 0.000000670 34 1 -0.000000205 -0.000000064 -0.000000149 35 1 -0.000000045 0.000001002 0.000000303 36 1 0.000000020 0.000000164 0.000000087 37 1 0.000000008 -0.000000498 -0.000000133 38 1 -0.000000081 -0.000001235 -0.000000500 39 1 -0.000000633 -0.000001395 -0.000000944 40 1 -0.000000541 -0.000000611 -0.000000621 41 1 -0.000000310 0.000000167 -0.000000199 42 1 -0.000000095 0.000001100 0.000000425 43 1 0.000000236 0.000001413 0.000000701 44 1 0.000000639 0.000000506 0.000000481 45 1 0.000000549 0.000000072 0.000000374 46 1 -0.000000771 0.000000498 -0.000000302 47 1 -0.000000780 0.000000982 -0.000000087 48 1 -0.000000616 0.000000946 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 RMS 0.000000642 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 0.000000102 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 29 DE= 4.91D-11 DEPred=-4.04D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00191 0.00294 0.00319 0.00397 0.00722 Eigenvalues --- 0.00854 0.00995 0.01430 0.01478 0.01647 Eigenvalues --- 0.01817 0.01906 0.02038 0.02122 0.02125 Eigenvalues --- 0.02177 0.02187 0.02214 0.02223 0.02224 Eigenvalues --- 0.02237 0.02240 0.02250 0.02263 0.02267 Eigenvalues --- 0.02277 0.02298 0.02300 0.02330 0.02413 Eigenvalues --- 0.02512 0.02551 0.02616 0.03215 0.04387 Eigenvalues --- 0.04653 0.04955 0.05193 0.05393 0.05531 Eigenvalues --- 0.05606 0.05984 0.06741 0.06880 0.07009 Eigenvalues --- 0.07323 0.08477 0.08553 0.09525 0.12759 Eigenvalues --- 0.15114 0.15715 0.15903 0.15979 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16015 Eigenvalues --- 0.16048 0.16116 0.16315 0.17120 0.17309 Eigenvalues --- 0.18768 0.19400 0.20788 0.22030 0.22306 Eigenvalues --- 0.22538 0.23009 0.23315 0.23384 0.23678 Eigenvalues --- 0.24162 0.24299 0.24579 0.24845 0.24989 Eigenvalues --- 0.24996 0.25202 0.25730 0.25897 0.26339 Eigenvalues --- 0.27794 0.29098 0.29626 0.30229 0.30828 Eigenvalues --- 0.32314 0.33025 0.33975 0.34541 0.34684 Eigenvalues --- 0.34709 0.34931 0.35006 0.35198 0.35483 Eigenvalues --- 0.35533 0.35570 0.35593 0.35606 0.35675 Eigenvalues --- 0.35882 0.35927 0.36085 0.36275 0.36429 Eigenvalues --- 0.38828 0.40465 0.40682 0.42419 0.42799 Eigenvalues --- 0.43312 0.43747 0.46055 0.46148 0.46899 Eigenvalues --- 0.47026 0.47095 0.47304 0.47462 0.48104 Eigenvalues --- 0.48477 0.48729 0.49639 0.51646 0.52239 Eigenvalues --- 0.52642 0.53510 0.54021 0.55860 0.60182 Eigenvalues --- 0.64895 0.66967 1.31242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.78382311D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49178 0.50822 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 -0.00000 -0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 -0.00000 -0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 -0.00000 0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 -0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 -0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 -0.00000 0.00000 2.64075 R40 2.61627 -0.00000 -0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 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2.08948 A55 2.09928 -0.00000 -0.00000 -0.00000 -0.00000 2.09928 A56 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09440 -0.00000 -0.00000 -0.00000 -0.00000 2.09440 A59 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A60 2.08963 -0.00000 -0.00000 -0.00000 -0.00000 2.08963 A61 2.09410 0.00000 -0.00000 0.00000 -0.00000 2.09410 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10734 -0.00000 -0.00000 -0.00000 -0.00000 2.10734 A64 2.08384 -0.00000 -0.00000 -0.00000 -0.00000 2.08384 A65 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A66 2.10600 0.00000 0.00000 0.00000 0.00000 2.10600 A67 2.13522 -0.00000 -0.00000 -0.00000 -0.00000 2.13522 A68 2.04186 -0.00000 -0.00000 0.00000 -0.00000 2.04186 A69 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A70 2.09064 0.00000 0.00000 0.00000 0.00000 2.09065 A71 2.10078 -0.00000 -0.00000 -0.00000 -0.00000 2.10078 A72 2.06804 0.00000 0.00000 0.00000 0.00000 2.06804 A73 2.07462 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-0.83676 D7 -2.93557 0.00000 0.00001 -0.00000 0.00001 -2.93556 D8 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D9 3.11821 -0.00000 -0.00000 -0.00000 -0.00000 3.11821 D10 -0.00151 -0.00000 -0.00000 -0.00000 -0.00000 -0.00151 D11 -3.13405 -0.00000 -0.00000 0.00000 -0.00000 -3.13405 D12 -3.11610 -0.00000 0.00000 0.00000 0.00000 -3.11609 D13 0.03454 0.00000 0.00001 0.00000 0.00001 0.03455 D14 -1.55947 -0.00000 -0.00001 -0.00000 -0.00001 -1.55948 D15 2.58136 -0.00000 -0.00001 -0.00000 -0.00001 2.58135 D16 0.54172 0.00000 -0.00001 -0.00000 -0.00001 0.54171 D17 1.55239 -0.00000 -0.00002 -0.00000 -0.00002 1.55237 D18 -0.58996 -0.00000 -0.00002 -0.00000 -0.00002 -0.58998 D19 -2.62961 -0.00000 -0.00002 -0.00000 -0.00002 -2.62963 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D22 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D23 -3.13513 0.00000 -0.00000 0.00000 -0.00000 -3.13513 D24 0.00132 0.00000 0.00000 0.00000 0.00000 0.00133 D25 3.13347 0.00000 0.00000 -0.00000 0.00000 3.13347 D26 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D27 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12024 D28 0.01303 -0.00000 -0.00000 -0.00000 -0.00000 0.01302 D29 -3.14059 -0.00000 -0.00000 -0.00000 -0.00001 -3.14060 D30 0.92682 0.00000 -0.00000 -0.00000 -0.00000 0.92682 D31 3.04194 0.00000 -0.00000 -0.00000 -0.00000 3.04194 D32 -1.12267 -0.00000 -0.00000 -0.00000 -0.00000 -1.12267 D33 3.05262 0.00000 -0.00000 -0.00000 -0.00000 3.05262 D34 -1.11545 -0.00000 -0.00000 -0.00000 -0.00000 -1.11545 D35 1.00313 -0.00000 -0.00000 -0.00000 -0.00000 1.00313 D36 -1.14027 0.00000 -0.00000 -0.00000 -0.00000 -1.14027 D37 0.97485 0.00000 -0.00000 -0.00000 -0.00000 0.97485 D38 3.09343 -0.00000 -0.00000 -0.00000 -0.00000 3.09343 D39 -1.05502 -0.00000 0.00000 -0.00000 0.00000 -1.05502 D40 1.07485 -0.00000 0.00000 -0.00000 0.00000 1.07486 D41 3.14029 -0.00000 0.00000 -0.00000 0.00000 3.14029 D42 3.11865 -0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00022 D116 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D120 0.00061 0.00000 0.00000 -0.00000 0.00000 0.00061 D121 3.13817 0.00000 -0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 -0.00000 -0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.986885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978052 7.926420 6.673589 2 9 0 -1.989418 10.819159 2.821706 3 9 0 2.367580 9.376296 -0.054888 4 8 0 1.084483 8.418443 4.469835 5 7 0 1.125866 11.197408 5.089309 6 7 0 2.143091 10.918414 5.935864 7 7 0 2.702419 12.622708 4.566934 8 7 0 -0.492323 7.381523 6.489973 9 7 0 3.769272 4.254729 11.990178 10 6 0 3.060277 11.796371 5.583945 11 6 0 1.480544 12.212791 4.284072 12 6 0 -0.101837 10.427942 5.115859 13 6 0 -0.055093 9.191356 4.179644 14 6 0 -1.351170 8.339213 4.373840 15 6 0 -1.368871 7.117863 3.443958 16 6 0 -1.478312 7.879549 5.803316 17 6 0 -2.193842 7.228700 8.034137 18 6 0 -0.874522 7.012765 7.765486 19 6 0 2.985383 4.722547 11.278674 20 6 0 0.121030 6.429868 8.682279 21 6 0 -0.114475 6.371386 10.060185 22 6 0 0.818201 5.810077 10.914169 23 6 0 2.013892 5.301903 10.397287 24 6 0 2.264436 5.361958 9.023818 25 6 0 1.322511 5.922444 8.178011 26 6 0 0.069755 9.649393 2.729936 27 6 0 1.178925 9.295023 1.966153 28 6 0 1.283342 9.734482 0.658322 29 6 0 0.320496 10.524942 0.057869 30 6 0 -0.791306 10.885720 0.808377 31 6 0 -0.893042 10.445738 2.114683 32 1 0 4.018727 11.847729 6.081361 33 1 0 0.825710 12.618015 3.526316 34 1 0 0.912956 7.973625 5.322934 35 1 0 -2.207703 8.974689 4.140629 36 1 0 -2.744106 7.002916 8.934749 37 1 0 -1.027576 6.782149 10.475285 38 1 0 0.628855 5.770846 11.980417 39 1 0 3.191730 4.967794 8.624682 40 1 0 1.511297 5.963651 7.112569 41 1 0 1.953984 8.677626 2.398863 42 1 0 0.440842 10.847489 -0.969069 43 1 0 -1.579813 11.502653 0.394568 44 1 0 -0.929721 11.081076 4.841288 45 1 0 -0.240090 10.104665 6.146835 46 1 0 -0.486695 6.499193 3.616869 47 1 0 -2.259811 6.513965 3.627441 48 1 0 -1.377186 7.427796 2.397703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917554 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647882 4.234222 4.799682 0.000000 5 N 5.481920 3.871703 5.596522 2.847474 0.000000 6 N 5.976819 5.175468 6.190124 3.085408 1.352495 7 N 7.665564 5.320898 5.657963 4.505884 2.188579 8 N 2.551367 5.245456 7.415752 2.764503 4.375085 9 N 9.342045 12.661561 13.163540 9.005562 10.139546 10 C 7.254327 5.838179 6.175195 4.068833 2.084555 11 C 6.630373 4.015142 5.259193 3.819483 1.343580 12 C 4.117857 2.996523 5.825856 2.421320 1.449150 13 C 4.045184 2.869730 4.882091 1.407210 2.499279 14 C 2.847102 2.994430 5.875226 2.438831 3.849270 15 C 3.697802 3.804191 5.594955 2.960216 5.057033 16 C 1.734587 4.218119 7.165870 2.938792 4.277819 17 C 1.718398 6.332663 9.531583 4.986697 5.953412 18 C 2.540047 6.338184 8.789525 4.083496 5.354877 19 C 8.187439 11.551520 12.267383 7.977051 9.148217 20 C 3.984823 7.620117 9.490338 4.756822 6.053806 21 C 4.699706 8.700211 10.839963 6.072887 7.038362 22 C 6.072311 9.922781 11.637813 6.957292 7.940213 23 C 6.758219 10.190978 11.223803 6.761014 7.982494 24 C 6.291560 9.292067 9.927158 5.610093 7.129459 25 C 4.977354 7.977261 8.988988 4.476297 6.115881 26 C 5.273534 2.370014 3.620750 2.360542 3.013032 27 C 6.427556 3.618475 2.346085 2.654381 3.657319 28 C 7.590257 4.070346 1.346305 4.037219 4.668897 29 C 7.835846 3.614009 2.350033 4.948380 5.139671 30 C 6.923874 2.343800 3.605848 4.797116 4.700965 31 C 5.610512 1.356969 4.059852 3.683378 3.672791 32 H 8.042531 6.912388 6.818197 4.792369 3.126616 33 H 6.810653 3.414280 5.070614 4.312030 2.133346 34 H 4.119033 4.772523 5.744945 0.977272 3.239242 35 H 2.847489 2.277997 6.220680 3.355037 4.117420 36 H 2.453658 7.245865 10.610177 6.049568 6.881705 37 H 4.423416 8.706312 11.364032 6.572950 7.289757 38 H 6.768951 10.780668 12.683493 7.976603 8.785327 39 H 7.115226 9.734336 9.769803 5.797432 7.454848 40 H 4.919291 7.364949 7.984473 3.632109 5.624442 41 H 6.569823 4.507258 2.584588 2.261003 3.778039 42 H 8.867452 4.502993 2.590840 5.991345 6.107016 43 H 7.360070 2.554592 4.506142 5.763561 5.427197 44 H 4.183878 2.295707 6.144185 3.359258 2.073761 45 H 3.538172 3.824543 6.766966 2.722162 2.044084 46 H 4.193730 4.642474 5.468676 2.622913 5.180893 47 H 3.433645 4.388281 6.570025 3.939666 5.961082 48 H 4.592885 3.472168 4.882124 3.366739 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445451 6.432299 0.000000 9 N 9.148982 11.236805 7.628256 0.000000 10 C 1.317531 1.358383 5.738705 9.920628 0.000000 11 C 2.200636 1.319478 5.665629 11.311635 2.087734 12 C 2.439810 3.603078 3.364719 10.017500 3.477164 13 C 3.301370 4.419054 2.967201 10.000024 4.296940 14 C 4.615415 5.900610 2.476450 10.045424 5.733861 15 C 5.743488 6.938286 3.180576 10.374773 6.788618 16 C 4.729358 6.442415 1.300655 8.885591 5.999034 17 C 6.068420 8.067849 2.302816 7.749418 7.380571 18 C 5.263800 7.382188 1.381662 6.857085 6.566936 19 C 8.224587 10.370152 6.488162 1.157399 9.081549 20 C 5.637248 7.870889 2.467399 5.383595 6.858440 21 C 6.540802 8.785768 3.729552 4.825826 7.716621 22 C 7.254926 9.499979 4.874467 3.505099 8.323095 23 C 7.173993 9.384097 5.086555 2.591376 8.151153 24 C 6.358017 8.530776 4.254261 3.505677 7.339466 25 C 5.537173 7.735474 2.876110 4.827062 6.652220 26 C 4.023321 4.375624 4.426855 11.337588 4.658123 27 C 4.395864 4.489831 5.188400 11.515013 4.783790 28 C 5.476616 5.062893 6.534337 12.830374 5.627669 29 C 6.166644 5.514151 7.205118 13.913649 6.297655 30 C 5.907866 5.417564 6.682015 13.776849 6.202421 31 C 4.903361 4.866218 5.356599 12.553532 5.430352 32 H 2.098286 2.150987 6.361095 9.624448 1.081058 33 H 3.229561 2.145914 6.159653 12.257490 3.146781 34 H 3.249722 5.038619 1.920254 8.151127 4.392323 35 H 5.092184 6.131809 3.316644 10.936986 6.147899 36 H 6.943279 8.962394 3.345266 7.701446 8.239901 37 H 6.911451 9.106789 4.065520 5.629609 8.110374 38 H 8.082511 10.305698 5.830634 3.487252 9.117764 39 H 6.613566 8.677699 4.894417 3.488348 7.476151 40 H 5.131615 7.227867 2.532288 5.640029 6.225484 41 H 4.191333 4.563371 4.939786 10.716838 4.592952 42 H 7.112017 6.238066 8.277743 14.915931 7.120661 43 H 6.701292 6.082819 7.437763 14.683436 6.967521 44 H 3.265996 3.955294 4.073839 10.944687 4.121077 45 H 2.527102 4.182701 2.756242 9.189200 3.751151 46 H 5.641190 6.969255 3.005539 9.657285 6.671619 47 H 6.641802 7.926104 3.474300 10.554116 7.748229 48 H 6.090595 6.952400 4.187099 11.338869 6.994832 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390893 1.551717 0.000000 14 C 4.799091 2.544448 1.563226 0.000000 15 C 5.897733 3.918833 2.562542 1.535151 0.000000 16 C 5.462593 2.976842 2.526401 1.506936 2.481675 17 C 7.239148 4.809156 4.825286 3.916773 4.665041 18 C 6.686318 4.391014 4.275042 3.672862 4.350980 19 C 10.358222 8.947779 8.922498 8.919792 9.277922 20 C 7.391529 5.362240 5.284937 4.937167 5.489367 21 C 8.368368 6.395481 6.522003 6.142986 6.775337 22 C 9.240759 7.469374 7.586139 7.340204 7.892885 23 C 9.242090 7.658073 7.620212 7.538622 7.942895 24 C 8.367413 6.821700 6.596251 6.599921 6.886143 25 C 7.399744 5.630725 5.345140 5.240330 5.575287 26 C 3.313107 2.515593 1.525463 2.537325 2.998019 27 C 3.738595 3.583923 2.536354 3.621037 3.662677 28 C 4.396245 4.719030 3.806062 4.763665 4.651957 29 C 4.696311 5.076518 4.348396 5.118543 5.091930 30 C 4.359229 4.386266 3.844258 4.417089 4.634287 31 C 3.669147 3.103768 2.557283 3.122678 3.614988 32 H 3.131436 4.463971 5.221958 6.637854 7.638962 33 H 1.080374 2.860666 3.597866 4.874962 5.922385 34 H 4.401354 2.663899 1.930569 2.482076 3.077274 35 H 4.910096 2.738191 2.163838 1.091726 2.153322 36 H 8.162063 5.770296 5.884818 4.952560 5.661561 37 H 8.608929 6.547690 6.810660 6.305299 7.047606 38 H 10.072624 8.327341 8.545158 8.269039 8.869976 39 H 8.617369 7.278231 6.938206 7.076303 7.229231 40 H 6.859526 5.149655 4.633973 4.619269 4.804818 41 H 4.034297 3.830414 2.733403 3.865113 3.816602 42 H 5.526348 6.123468 5.431204 6.168422 6.054749 43 H 4.999833 5.062609 4.689741 5.088638 5.345060 44 H 2.720414 1.089663 2.184900 2.813172 4.225215 45 H 3.297675 1.089281 2.176740 2.737669 4.183381 46 H 6.079506 4.222577 2.784015 2.169331 1.091277 47 H 6.848214 4.710781 3.511999 2.171237 1.091848 48 H 5.883978 4.244498 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717579 3.027148 2.500937 3.716518 1.399110 22 C 5.973066 4.402213 3.771734 2.451991 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542389 4.933603 3.763194 2.452139 2.418940 25 C 4.161016 3.753897 2.487154 3.717392 1.398328 26 C 3.869693 6.254452 5.761964 10.288616 6.767448 27 C 4.877324 7.243319 6.561829 10.530616 7.377981 28 C 6.126865 8.530675 7.910493 11.866268 8.755303 29 C 6.576015 8.989325 8.553994 12.910301 9.549339 30 C 5.870132 8.219034 7.962918 12.723019 9.093146 31 C 4.531432 6.861585 6.611899 11.479365 7.764591 32 H 6.785366 7.984032 7.082163 8.879644 7.163102 33 H 5.739887 7.647409 7.230503 11.273937 8.085400 34 H 2.440856 4.190194 3.175593 7.094738 3.780943 35 H 2.120347 4.267093 4.331986 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820244 2.742041 2.723898 4.581619 2.158302 38 H 6.858816 5.066170 4.644152 2.672938 3.401456 39 H 6.184474 5.870675 4.631904 2.673274 3.401496 40 H 3.784518 4.022150 2.686834 4.590174 2.148067 41 H 4.899784 7.145640 6.290696 9.775351 6.920510 42 H 7.639176 10.054597 9.629524 13.928274 10.619142 43 H 6.510894 8.775348 8.659501 13.611562 9.864694 44 H 3.387657 5.160725 5.010502 9.858948 6.122991 45 H 2.569503 3.956038 3.547166 8.105964 4.479177 46 H 2.769338 4.791533 4.198236 8.597386 5.102206 47 H 2.685143 4.464770 4.392180 9.447889 5.588101 48 H 3.436932 5.698768 5.407218 10.257779 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031925 9.070953 9.025996 7.925382 6.718710 27 C 8.702522 9.609472 9.366226 8.152176 7.069801 28 C 10.082626 10.990892 10.725153 9.490155 8.430830 29 C 10.839168 11.846388 11.706891 10.527277 9.387424 30 C 10.316650 11.422771 11.445320 10.360646 9.133118 31 C 8.963120 10.092009 10.174028 9.140604 7.882437 32 H 7.931250 8.369745 8.092862 7.334904 6.839190 33 H 9.088221 10.046315 10.106806 9.216444 8.167971 34 H 5.105324 5.995984 5.839454 4.726928 3.539286 35 H 6.797054 8.065464 8.393867 7.543036 6.170824 36 H 2.929232 4.246293 5.260325 5.271259 4.275214 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263966 9.056670 8.681814 7.414855 6.433378 42 H 11.915885 12.912368 12.744492 11.544451 10.426049 43 H 11.040891 12.199094 12.305219 11.267225 10.007208 44 H 7.076912 8.229127 8.540072 7.772034 6.543528 45 H 5.409941 6.503149 6.798037 6.086293 4.904934 46 H 6.455324 7.445013 7.325333 6.172287 4.940636 47 H 6.782551 7.941412 8.097188 7.135602 5.821565 48 H 7.837351 8.942423 8.944953 7.838017 6.554877 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626642 5.613885 6.430979 7.190906 7.201821 33 H 3.165187 3.687973 4.092626 4.082441 3.605937 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762624 4.037351 4.989103 5.046187 4.094157 36 H 7.308992 8.318970 9.601096 10.029729 9.215613 37 H 8.331606 9.142675 10.508539 11.151159 10.504486 38 H 10.046248 10.630516 12.013684 12.839145 12.369045 39 H 8.149364 8.192210 9.477666 10.607364 10.582110 40 H 5.905100 6.139552 7.478532 8.484820 8.322955 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739795 3.987828 4.920181 4.975282 4.040012 45 H 3.460993 4.488565 5.708034 6.129143 5.423377 46 H 3.319646 3.649085 4.727910 5.433663 5.217475 47 H 4.007905 4.724306 5.633944 5.957160 5.405171 48 H 2.671987 3.194758 3.927424 4.236657 3.850514 31 32 33 34 35 31 C 0.000000 32 H 6.467270 0.000000 33 H 3.108956 4.161364 0.000000 34 H 4.434619 5.022917 4.980543 0.000000 35 H 2.827856 7.126656 4.780460 3.484033 0.000000 36 H 7.860837 8.794882 8.574618 5.230831 5.211450 37 H 9.129055 8.392368 9.261758 5.633116 6.806453 38 H 11.022862 9.122423 10.880914 7.018192 8.931570 39 H 9.437866 7.381457 9.493012 5.012921 8.081820 40 H 7.130835 6.478654 7.590244 2.756955 5.632916 41 H 3.363411 5.279536 4.250978 3.182695 4.521243 42 H 3.383811 7.969335 4.846790 6.933346 6.052370 43 H 2.132492 7.987637 4.103464 6.554138 4.562655 44 H 2.799888 5.158748 2.678222 3.644680 2.561449 45 H 4.098893 4.602181 3.784174 2.559230 3.028731 46 H 4.242275 7.414808 6.258642 2.653984 3.060111 47 H 4.428920 8.595975 6.840328 3.882236 2.514208 48 H 3.069604 7.888030 5.750208 3.754951 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316995 0.000000 38 H 4.708604 2.455996 0.000000 39 H 6.282676 4.951682 4.298159 0.000000 40 H 4.744352 4.292281 4.950942 2.470237 0.000000 41 H 8.221589 8.815392 10.100075 7.352258 5.457166 42 H 11.090999 12.233417 13.910314 11.583534 9.503190 43 H 9.723061 11.144909 13.113494 11.541525 9.239429 44 H 6.056385 7.087472 9.032987 8.286896 6.107809 45 H 4.864506 5.513142 7.318998 6.656167 4.598695 46 H 5.799094 6.885527 8.468994 6.399545 4.061858 47 H 5.351742 6.962995 8.869545 7.555287 5.164322 48 H 6.691933 8.110883 9.929657 8.105669 5.719879 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478590 5.974384 4.513720 0.000000 45 H 4.571400 7.186901 6.069416 1.770147 0.000000 46 H 3.490849 6.387397 6.050847 4.763310 4.411459 47 H 4.893557 6.870288 5.983383 4.909284 4.829053 48 H 3.557917 5.131733 4.545115 4.417894 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724516 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4535317379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000036 0.000016 -0.000015 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 963. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3031 2561. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000019 0.000000681 0.000000248 2 9 0.000000379 0.000001096 0.000000618 3 9 -0.000000337 0.000000404 -0.000000089 4 8 -0.000000070 -0.000000061 -0.000000144 5 7 0.000000689 -0.000000108 0.000000339 6 7 0.000000746 -0.000000551 0.000000251 7 7 0.000001042 -0.000000498 0.000000480 8 7 -0.000000174 0.000000059 -0.000000116 9 7 -0.000000522 -0.000002062 -0.000001157 10 6 0.000000865 -0.000000812 0.000000259 11 6 0.000000919 -0.000000145 0.000000620 12 6 0.000000511 0.000000093 0.000000386 13 6 -0.000000008 0.000000391 0.000000146 14 6 -0.000000207 0.000000633 0.000000213 15 6 -0.000000637 0.000000920 -0.000000005 16 6 -0.000000198 0.000000445 0.000000061 17 6 -0.000000189 0.000000231 -0.000000005 18 6 -0.000000144 -0.000000044 -0.000000145 19 6 -0.000000339 -0.000001812 -0.000000883 20 6 -0.000000240 -0.000000516 -0.000000271 21 6 -0.000000133 -0.000000649 -0.000000349 22 6 -0.000000157 -0.000001125 -0.000000548 23 6 -0.000000398 -0.000001313 -0.000000769 24 6 -0.000000494 -0.000001134 -0.000000788 25 6 -0.000000362 -0.000000797 -0.000000589 26 6 -0.000000005 0.000000571 0.000000264 27 6 -0.000000096 0.000000354 0.000000010 28 6 -0.000000201 0.000000573 0.000000174 29 6 -0.000000043 0.000000976 0.000000311 30 6 0.000000179 0.000001115 0.000000549 31 6 0.000000108 0.000000969 0.000000481 32 1 0.000000986 -0.000001114 0.000000170 33 1 0.000000901 0.000000234 0.000000639 34 1 -0.000000164 -0.000000160 -0.000000126 35 1 -0.000000015 0.000000935 0.000000336 36 1 -0.000000022 0.000000222 0.000000066 37 1 0.000000055 -0.000000520 -0.000000160 38 1 -0.000000073 -0.000001243 -0.000000491 39 1 -0.000000625 -0.000001329 -0.000000930 40 1 -0.000000522 -0.000000587 -0.000000586 41 1 -0.000000288 0.000000089 -0.000000148 42 1 -0.000000055 0.000001098 0.000000407 43 1 0.000000280 0.000001418 0.000000737 44 1 0.000000606 0.000000468 0.000000552 45 1 0.000000512 0.000000057 0.000000361 46 1 -0.000000718 0.000000523 -0.000000261 47 1 -0.000000738 0.000001025 -0.000000084 48 1 -0.000000622 0.000000999 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000030 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 30 DE= -4.87D-11 DEPred=-3.99D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00230 0.00241 0.00302 0.00408 0.00724 Eigenvalues --- 0.00854 0.00993 0.01419 0.01473 0.01649 Eigenvalues --- 0.01817 0.01901 0.02029 0.02120 0.02125 Eigenvalues --- 0.02176 0.02187 0.02215 0.02223 0.02224 Eigenvalues --- 0.02238 0.02241 0.02250 0.02262 0.02266 Eigenvalues --- 0.02278 0.02297 0.02301 0.02330 0.02415 Eigenvalues --- 0.02513 0.02539 0.02582 0.03213 0.04376 Eigenvalues --- 0.04654 0.04955 0.05182 0.05401 0.05528 Eigenvalues --- 0.05608 0.05981 0.06738 0.06973 0.07005 Eigenvalues --- 0.07399 0.08465 0.08559 0.09530 0.12700 Eigenvalues --- 0.15090 0.15727 0.15880 0.15977 0.15993 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16035 0.16067 0.16282 0.17159 0.17292 Eigenvalues --- 0.18709 0.19421 0.20801 0.22030 0.22279 Eigenvalues --- 0.22529 0.23002 0.23288 0.23363 0.23680 Eigenvalues --- 0.24150 0.24303 0.24566 0.24841 0.24988 Eigenvalues --- 0.24998 0.25197 0.25755 0.25899 0.26324 Eigenvalues --- 0.27727 0.29144 0.29688 0.30219 0.30680 Eigenvalues --- 0.32313 0.33032 0.33985 0.34536 0.34689 Eigenvalues --- 0.34708 0.34915 0.34954 0.35148 0.35482 Eigenvalues --- 0.35533 0.35569 0.35593 0.35605 0.35675 Eigenvalues --- 0.35868 0.35933 0.36066 0.36281 0.36423 Eigenvalues --- 0.38633 0.40467 0.40738 0.42403 0.42782 Eigenvalues --- 0.43350 0.43772 0.46008 0.46112 0.46865 Eigenvalues --- 0.46990 0.47135 0.47313 0.47487 0.47970 Eigenvalues --- 0.48339 0.48650 0.49779 0.51641 0.52171 Eigenvalues --- 0.52670 0.53261 0.54020 0.55841 0.60118 Eigenvalues --- 0.64905 0.66953 1.31049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.95912228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29986371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 -0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 -0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 -0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 -0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 0.00000 0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 0.00000 0.00000 -0.00000 -0.00000 2.25997 A6 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 -0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 -0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 -0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.89735 0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 0.00000 0.00000 0.00000 1.91525 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 -0.00000 0.00000 -0.00000 -0.00000 1.86985 A24 1.91186 0.00000 0.00000 0.00000 0.00000 1.91186 A25 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A26 1.92793 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 -0.00000 0.00000 -0.00000 -0.00000 1.94766 A28 1.93272 0.00000 0.00000 0.00000 0.00000 1.93272 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90145 0.00000 0.00000 -0.00000 -0.00000 1.90145 A32 1.89019 -0.00000 0.00000 -0.00000 -0.00000 1.89019 A33 1.92382 -0.00000 0.00000 -0.00000 -0.00000 1.92382 A34 1.92587 0.00000 0.00000 0.00000 0.00000 1.92587 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A37 1.89557 -0.00000 0.00000 -0.00000 -0.00000 1.89557 A38 1.88809 -0.00000 0.00000 0.00000 0.00000 1.88809 A39 1.98331 0.00000 0.00000 -0.00000 -0.00000 1.98330 A40 2.14199 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.016748D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978061 7.926393 6.673581 2 9 0 -1.989411 10.819172 2.821714 3 9 0 2.367569 9.376282 -0.054894 4 8 0 1.084480 8.418434 4.469831 5 7 0 1.125878 11.197402 5.089307 6 7 0 2.143111 10.918397 5.935849 7 7 0 2.702430 12.622702 4.566927 8 7 0 -0.492324 7.381531 6.489977 9 7 0 3.769277 4.254755 11.990189 10 6 0 3.060296 11.796355 5.583928 11 6 0 1.480551 12.212791 4.284075 12 6 0 -0.101827 10.427940 5.115862 13 6 0 -0.055092 9.191355 4.179646 14 6 0 -1.351174 8.339219 4.373843 15 6 0 -1.368885 7.117873 3.443956 16 6 0 -1.478315 7.879549 5.803316 17 6 0 -2.193851 7.228673 8.034129 18 6 0 -0.874527 7.012758 7.765484 19 6 0 2.985386 4.722567 11.278683 20 6 0 0.121028 6.429868 8.682280 21 6 0 -0.114492 6.371361 10.060183 22 6 0 0.818186 5.810058 10.914169 23 6 0 2.013894 5.301917 10.397294 24 6 0 2.264452 5.361998 9.023828 25 6 0 1.322525 5.922476 8.178019 26 6 0 0.069755 9.649393 2.729938 27 6 0 1.178920 9.295016 1.966151 28 6 0 1.283336 9.734475 0.658319 29 6 0 0.320493 10.524941 0.057870 30 6 0 -0.791303 10.885727 0.808381 31 6 0 -0.893039 10.445745 2.114688 32 1 0 4.018752 11.847705 6.081333 33 1 0 0.825709 12.618024 3.526329 34 1 0 0.912955 7.973622 5.322933 35 1 0 -2.207704 8.974702 4.140637 36 1 0 -2.744118 7.002876 8.934735 37 1 0 -1.027606 6.782098 10.475279 38 1 0 0.628827 5.770806 11.980414 39 1 0 3.191759 4.967860 8.624697 40 1 0 1.511323 5.963703 7.112579 41 1 0 1.953976 8.677614 2.398858 42 1 0 0.440838 10.847488 -0.969068 43 1 0 -1.579808 11.502665 0.394575 44 1 0 -0.929710 11.081077 4.841296 45 1 0 -0.240076 10.104662 6.146838 46 1 0 -0.486711 6.499198 3.616862 47 1 0 -2.259827 6.513979 3.627440 48 1 0 -1.377203 7.427809 2.397702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917568 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647887 4.234222 4.799680 0.000000 5 N 5.481947 3.871700 5.596523 2.847477 0.000000 6 N 5.976851 5.175464 6.190114 3.085405 1.352495 7 N 7.665591 5.320889 5.657968 4.505891 2.188579 8 N 2.551367 5.245455 7.415750 2.764501 4.375080 9 N 9.342045 12.661555 13.163542 9.005561 10.139530 10 C 7.254358 5.838172 6.175187 4.068834 2.084555 11 C 6.630397 4.015135 5.259205 3.819493 1.343580 12 C 4.117881 2.996523 5.825858 2.421321 1.449150 13 C 4.045193 2.869731 4.882091 1.407210 2.499279 14 C 2.847101 2.994431 5.875224 2.438831 3.849270 15 C 3.697786 3.804189 5.594949 2.960216 5.057033 16 C 1.734587 4.218123 7.165868 2.938792 4.277824 17 C 1.718398 6.332673 9.531582 4.986702 5.953435 18 C 2.540047 6.338188 8.789525 4.083499 5.354885 19 C 8.187440 11.551516 12.267384 7.977050 9.148203 20 C 3.984823 7.620117 9.490338 4.756822 6.053806 21 C 4.699705 8.700217 10.839970 6.072897 7.038381 22 C 6.072311 9.922785 11.637821 6.957300 7.940225 23 C 6.758219 10.190975 11.223803 6.761013 7.982483 24 C 6.291561 9.292057 9.927150 5.610082 7.129429 25 C 4.977355 7.977252 8.988979 4.476285 6.115852 26 C 5.273541 2.370014 3.620750 2.360542 3.013030 27 C 6.427559 3.618475 2.346085 2.654379 3.657319 28 C 7.590259 4.070346 1.346305 4.037218 4.668897 29 C 7.835850 3.614009 2.350033 4.948379 5.139670 30 C 6.923881 2.343800 3.605849 4.797115 4.700962 31 C 5.610522 1.356969 4.059853 3.683378 3.672788 32 H 8.042564 6.912381 6.818183 4.792368 3.126616 33 H 6.810672 3.414272 5.070639 4.312043 2.133346 34 H 4.119039 4.772524 5.744944 0.977273 3.239240 35 H 2.847491 2.277999 6.220681 3.355037 4.117418 36 H 2.453657 7.245877 10.610176 6.049573 6.881733 37 H 4.423414 8.706325 11.364046 6.572967 7.289794 38 H 6.768950 10.780675 12.683505 7.976616 8.785349 39 H 7.115227 9.734320 9.769789 5.797413 7.454800 40 H 4.919293 7.364933 7.984455 3.632081 5.624393 41 H 6.569823 4.507258 2.584588 2.261002 3.778041 42 H 8.867455 4.502992 2.590841 5.991344 6.107014 43 H 7.360078 2.554592 4.506142 5.763560 5.427193 44 H 4.183902 2.295707 6.144189 3.359258 2.073761 45 H 3.538202 3.824546 6.766967 2.722162 2.044085 46 H 4.193714 4.642472 5.468667 2.622912 5.180893 47 H 3.433620 4.388281 6.570020 3.939665 5.961082 48 H 4.592871 3.472164 4.882120 3.366740 5.264976 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445447 6.432297 0.000000 9 N 9.148965 11.236792 7.628256 0.000000 10 C 1.317531 1.358383 5.738703 9.920613 0.000000 11 C 2.200636 1.319478 5.665625 11.311622 2.087733 12 C 2.439810 3.603078 3.364712 10.017486 3.477164 13 C 3.301367 4.419056 2.967198 10.000020 4.296938 14 C 4.615414 5.900611 2.476452 10.045426 5.733861 15 C 5.743487 6.938286 3.180584 10.374789 6.788617 16 C 4.729365 6.442421 1.300655 8.885592 5.999042 17 C 6.068450 8.067875 2.302816 7.749419 7.380601 18 C 5.263812 7.382199 1.381663 6.857085 6.566949 19 C 8.224573 10.370142 6.488163 1.157399 9.081538 20 C 5.637251 7.870893 2.467399 5.383595 6.858446 21 C 6.540829 8.785794 3.729554 4.825826 7.716651 22 C 7.254945 9.499998 4.874468 3.505099 8.323118 23 C 7.173983 9.384090 5.086556 2.591376 8.151146 24 C 6.357980 8.530745 4.254261 3.505678 7.339431 25 C 5.537139 7.735447 2.876109 4.827062 6.652188 26 C 4.023313 4.375623 4.426853 11.337585 4.658116 27 C 4.395854 4.489834 5.188399 11.515012 4.783783 28 C 5.476606 5.062894 6.534336 12.830374 5.627660 29 C 6.166635 5.514148 7.205116 13.913647 6.297645 30 C 5.907858 5.417557 6.682014 13.776846 6.202411 31 C 4.903355 4.866212 5.356597 12.553528 5.430344 32 H 2.098286 2.150987 6.361093 9.624433 1.081058 33 H 3.229561 2.145914 6.159649 12.257478 3.146780 34 H 3.249716 5.038622 1.920253 8.151125 4.392321 35 H 5.092183 6.131806 3.316643 10.936985 6.147897 36 H 6.943316 8.962426 3.345266 7.701446 8.239939 37 H 6.911501 9.106835 4.065523 5.629609 8.110428 38 H 8.082544 10.305731 5.830636 3.487252 9.117802 39 H 6.613506 8.677646 4.894416 3.488349 7.476090 40 H 5.131554 7.227817 2.532286 5.640029 6.225426 41 H 4.191323 4.563379 4.939784 10.716838 4.592947 42 H 7.112007 6.238063 8.277742 14.915930 7.120650 43 H 6.701285 6.082809 7.437761 14.683432 6.967510 44 H 3.265998 3.955291 4.073830 10.944670 4.121077 45 H 2.527106 4.182701 2.756232 9.189182 3.751153 46 H 5.641187 6.969257 3.005550 9.657306 6.671618 47 H 6.641801 7.926104 3.474310 10.554134 7.748229 48 H 6.090591 6.952399 4.187107 11.338885 6.994828 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390896 1.551717 0.000000 14 C 4.799091 2.544447 1.563226 0.000000 15 C 5.897735 3.918833 2.562542 1.535152 0.000000 16 C 5.462598 2.976846 2.526402 1.506936 2.481674 17 C 7.239169 4.809174 4.825293 3.916773 4.665032 18 C 6.686325 4.391017 4.275044 3.672863 4.350982 19 C 10.358210 8.947766 8.922494 8.919794 9.277936 20 C 7.391530 5.362237 5.284936 4.937168 5.489374 21 C 8.368386 6.395491 6.522010 6.142989 6.775340 22 C 9.240772 7.469379 7.586145 7.340207 7.892891 23 C 9.242082 7.658062 7.620209 7.538624 7.942908 24 C 8.367385 6.821675 6.596239 6.599922 6.886161 25 C 7.399718 5.630700 5.345127 5.240331 5.575304 26 C 3.313110 2.515594 1.525463 2.537325 2.998017 27 C 3.738604 3.583923 2.536354 3.621036 3.662673 28 C 4.396254 4.719031 3.806062 4.763664 4.651952 29 C 4.696316 5.076519 4.348397 5.118542 5.091925 30 C 4.359228 4.386267 3.844259 4.417089 4.634283 31 C 3.669145 3.103769 2.557284 3.122678 3.614985 32 H 3.131435 4.463971 5.221955 6.637853 7.638960 33 H 1.080375 2.860665 3.597873 4.874963 5.922389 34 H 4.401358 2.663895 1.930569 2.482078 3.077280 35 H 4.910093 2.738189 2.163838 1.091726 2.153322 36 H 8.162089 5.770317 5.884827 4.952560 5.661550 37 H 8.608965 6.547715 6.810675 6.305303 7.047603 38 H 10.072648 8.327354 8.545167 8.269043 8.869980 39 H 8.617324 7.278194 6.938187 7.076303 7.229254 40 H 6.859481 5.149616 4.633950 4.619269 4.804841 41 H 4.034310 3.830415 2.733403 3.865112 3.816599 42 H 5.526352 6.123470 5.431204 6.168421 6.054743 43 H 4.999828 5.062609 4.689741 5.088638 5.345056 44 H 2.720410 1.089663 2.184899 2.813170 4.225212 45 H 3.297674 1.089281 2.176740 2.737670 4.183383 46 H 6.079510 4.222576 2.784014 2.169331 1.091277 47 H 6.848216 4.710781 3.511998 2.171237 1.091848 48 H 5.883979 4.244498 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973066 4.402211 3.771734 2.451991 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933604 3.763194 2.452139 2.418940 25 C 4.161016 3.753899 2.487154 3.717392 1.398328 26 C 3.869693 6.254457 5.761965 10.288613 6.767448 27 C 4.877324 7.243322 6.561830 10.530615 7.377981 28 C 6.126864 8.530676 7.910494 11.866268 8.755303 29 C 6.576015 8.989328 8.553995 12.910300 9.549339 30 C 5.870134 8.219039 7.962920 12.723016 9.093146 31 C 4.531434 6.861592 6.611902 11.479362 7.764591 32 H 6.785374 7.984066 7.082179 8.879633 7.163110 33 H 5.739891 7.647424 7.230507 11.273926 8.085399 34 H 2.440858 4.190199 3.175595 7.094736 3.780944 35 H 2.120347 4.267093 4.331986 9.797986 5.703130 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820246 2.742038 2.723898 4.581619 2.158302 38 H 6.858817 5.066168 4.644152 2.672938 3.401457 39 H 6.184474 5.870676 4.631904 2.673275 3.401496 40 H 3.784517 4.022153 2.686835 4.590174 2.148067 41 H 4.899783 7.145640 6.290696 9.775351 6.920510 42 H 7.639176 10.054599 9.629525 13.928273 10.619142 43 H 6.510895 8.775354 8.659503 13.611559 9.864693 44 H 3.387659 5.160741 5.010503 9.858933 6.122986 45 H 2.569508 3.956060 3.547170 8.105947 4.479171 46 H 2.769338 4.791524 4.198239 8.597405 5.102217 47 H 2.685140 4.464756 4.392180 9.447906 5.588108 48 H 3.436932 5.698760 5.407221 10.257794 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031933 9.070958 9.025994 7.925372 6.718700 27 C 8.702530 9.609479 9.366226 8.152167 7.069791 28 C 10.082634 10.990899 10.725153 9.490147 8.430821 29 C 10.839175 11.846394 11.706890 10.527268 9.387416 30 C 10.316657 11.422776 11.445318 10.360637 9.133109 31 C 8.963126 10.092014 10.174025 9.140594 7.882428 32 H 7.931286 8.369774 8.092856 7.334865 6.839157 33 H 9.088235 10.046324 10.106797 9.216419 8.167949 34 H 5.105333 5.995991 5.839453 4.726918 3.539274 35 H 6.797054 8.065464 8.393866 7.543034 6.170822 36 H 2.929228 4.246291 5.260325 5.271262 4.275216 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263974 9.056678 8.681814 7.414846 6.433367 42 H 11.915892 12.912375 12.744491 11.544443 10.426040 43 H 11.040897 12.199099 12.305217 11.267216 10.007200 44 H 7.076919 8.229129 8.540059 7.772008 6.543504 45 H 5.409952 6.503152 6.798023 6.086263 4.904905 46 H 6.455329 7.445022 7.325351 6.172310 4.940658 47 H 6.782550 7.941416 8.097203 7.135627 5.821588 48 H 7.837355 8.942430 8.944966 7.838034 6.554893 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626633 5.613874 6.430966 7.190892 7.201809 33 H 3.165197 3.687993 4.092647 4.082456 3.605943 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762625 4.037352 4.989103 5.046188 4.094159 36 H 7.308998 8.318973 9.601098 10.029733 9.215620 37 H 8.331620 9.142689 10.508552 11.151173 10.504500 38 H 10.046258 10.630527 12.013695 12.839156 12.369054 39 H 8.149347 8.192194 9.477651 10.607349 10.582095 40 H 5.905081 6.139532 7.478514 8.484804 8.322939 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739796 3.987830 4.920183 4.975285 4.040015 45 H 3.460993 4.488566 5.708035 6.129144 5.423379 46 H 3.319641 3.649078 4.727902 5.433656 5.217468 47 H 4.007903 4.724302 5.633940 5.957156 5.405168 48 H 2.671985 3.194756 3.927420 4.236651 3.850508 31 32 33 34 35 31 C 0.000000 32 H 6.467260 0.000000 33 H 3.108959 4.161364 0.000000 34 H 4.434619 5.022914 4.980549 0.000000 35 H 2.827858 7.126654 4.780456 3.484034 0.000000 36 H 7.860845 8.794924 8.574638 5.230836 5.211451 37 H 9.129069 8.392429 9.261787 5.633131 6.806455 38 H 11.022871 9.122469 10.880932 7.018203 8.931571 39 H 9.437851 7.381388 9.492974 5.012903 8.081818 40 H 7.130819 6.478591 7.590206 2.756928 5.632913 41 H 3.363411 5.279527 4.251001 3.182695 4.521242 42 H 3.383811 7.969320 4.846805 6.933346 6.052371 43 H 2.132492 7.987624 4.103465 6.554138 4.562656 44 H 2.799890 5.158748 2.678216 3.644676 2.561446 45 H 4.098894 4.602185 3.784171 2.559225 3.028731 46 H 4.242271 7.414806 6.258648 2.653991 3.060110 47 H 4.428918 8.595975 6.840330 3.882241 2.514209 48 H 3.069600 7.888025 5.750213 3.754958 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316987 0.000000 38 H 4.708600 2.455996 0.000000 39 H 6.282679 4.951682 4.298159 0.000000 40 H 4.744356 4.292282 4.950942 2.470237 0.000000 41 H 8.221589 8.815406 10.100087 7.352242 5.457144 42 H 11.091002 12.233430 13.910324 11.583520 9.503174 43 H 9.723069 11.144921 13.113502 11.541510 9.239414 44 H 6.056406 7.087493 9.032996 8.286860 6.107772 45 H 4.864533 5.513169 7.319010 6.656126 4.598652 46 H 5.799083 6.885527 8.469001 6.399574 4.061888 47 H 5.351723 6.962984 8.869543 7.555319 5.164356 48 H 6.691922 8.110882 9.929661 8.105691 5.719900 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478592 5.974387 4.513723 0.000000 45 H 4.571399 7.186902 6.069417 1.770147 0.000000 46 H 3.490843 6.387388 6.050841 4.763308 4.411460 47 H 4.893553 6.870283 5.983380 4.909281 4.829055 48 H 3.557916 5.131727 4.545109 4.417891 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299188 0.0724517 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4533106325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000004 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2737. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2737. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2433 611. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000145 0.000000774 0.000000218 2 9 0.000000374 0.000001083 0.000000648 3 9 -0.000000339 0.000000432 -0.000000084 4 8 -0.000000166 -0.000000056 -0.000000003 5 7 0.000000613 0.000000023 0.000000270 6 7 0.000000836 -0.000000484 0.000000369 7 7 0.000000906 -0.000000414 0.000000418 8 7 -0.000000160 -0.000000090 -0.000000045 9 7 -0.000000620 -0.000002037 -0.000001258 10 6 0.000000929 -0.000000977 0.000000419 11 6 0.000001023 -0.000000116 0.000000375 12 6 0.000000305 -0.000000080 0.000000376 13 6 0.000000199 0.000000563 0.000000078 14 6 -0.000000197 0.000000518 0.000000242 15 6 -0.000000543 0.000000808 -0.000000085 16 6 -0.000000451 0.000000538 -0.000000060 17 6 -0.000000076 0.000000322 0.000000030 18 6 -0.000000147 -0.000000139 -0.000000109 19 6 0.000000007 -0.000001997 -0.000000557 20 6 -0.000000208 -0.000000502 -0.000000296 21 6 -0.000000085 -0.000000675 -0.000000445 22 6 -0.000000259 -0.000000981 -0.000000463 23 6 -0.000000608 -0.000001206 -0.000000835 24 6 -0.000000512 -0.000001190 -0.000001039 25 6 -0.000000446 -0.000000753 -0.000000542 26 6 -0.000000032 0.000000545 0.000000215 27 6 -0.000000200 0.000000444 0.000000042 28 6 -0.000000161 0.000000535 0.000000233 29 6 -0.000000049 0.000000988 0.000000307 30 6 0.000000152 0.000001127 0.000000478 31 6 0.000000232 0.000000841 0.000000635 32 1 0.000000976 -0.000001071 0.000000200 33 1 0.000000944 0.000000151 0.000000684 34 1 -0.000000149 -0.000000103 -0.000000196 35 1 -0.000000032 0.000000933 0.000000354 36 1 -0.000000017 0.000000266 0.000000071 37 1 0.000000090 -0.000000455 -0.000000146 38 1 -0.000000014 -0.000001200 -0.000000498 39 1 -0.000000624 -0.000001427 -0.000000921 40 1 -0.000000555 -0.000000667 -0.000000558 41 1 -0.000000285 0.000000132 -0.000000165 42 1 -0.000000056 0.000001109 0.000000392 43 1 0.000000257 0.000001417 0.000000703 44 1 0.000000663 0.000000462 0.000000580 45 1 0.000000542 0.000000046 0.000000331 46 1 -0.000000802 0.000000555 -0.000000292 47 1 -0.000000764 0.000001016 -0.000000086 48 1 -0.000000633 0.000000991 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002037 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000601 RMS 0.000000116 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 31 DE= 5.46D-11 DEPred=-7.02D-12 R=-7.78D+00 Trust test=-7.78D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00230 0.00296 0.00395 0.00400 0.00715 Eigenvalues --- 0.00861 0.01008 0.01428 0.01475 0.01645 Eigenvalues --- 0.01818 0.01904 0.02049 0.02119 0.02125 Eigenvalues --- 0.02176 0.02188 0.02215 0.02222 0.02226 Eigenvalues --- 0.02239 0.02241 0.02256 0.02262 0.02266 Eigenvalues --- 0.02280 0.02298 0.02302 0.02330 0.02414 Eigenvalues --- 0.02511 0.02540 0.02582 0.03213 0.04363 Eigenvalues --- 0.04645 0.04942 0.05181 0.05376 0.05528 Eigenvalues --- 0.05608 0.05993 0.06703 0.06749 0.07011 Eigenvalues --- 0.07280 0.08434 0.08554 0.09528 0.12691 Eigenvalues --- 0.14969 0.15697 0.15827 0.15975 0.15992 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16015 Eigenvalues --- 0.16018 0.16061 0.16261 0.17103 0.17314 Eigenvalues --- 0.18721 0.19366 0.20945 0.22027 0.22149 Eigenvalues --- 0.22561 0.22996 0.23204 0.23333 0.23670 Eigenvalues --- 0.24166 0.24238 0.24590 0.24841 0.24987 Eigenvalues --- 0.24997 0.25208 0.25754 0.25900 0.26305 Eigenvalues --- 0.27515 0.29101 0.29676 0.30186 0.30651 Eigenvalues --- 0.32290 0.33034 0.33984 0.34519 0.34688 Eigenvalues --- 0.34706 0.34864 0.34939 0.35119 0.35478 Eigenvalues --- 0.35532 0.35568 0.35592 0.35604 0.35680 Eigenvalues --- 0.35866 0.35931 0.36051 0.36279 0.36412 Eigenvalues --- 0.38539 0.40512 0.40640 0.42380 0.42764 Eigenvalues --- 0.43336 0.43669 0.45888 0.46091 0.46771 Eigenvalues --- 0.47013 0.47139 0.47310 0.47484 0.47912 Eigenvalues --- 0.48277 0.48641 0.49775 0.51613 0.52170 Eigenvalues --- 0.52618 0.53327 0.54013 0.55783 0.60044 Eigenvalues --- 0.64755 0.66926 1.30887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.13186926D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30070795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 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0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 -0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000336 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-8.728951D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978036 7.926466 6.673607 2 9 0 -1.989431 10.819135 2.821687 3 9 0 2.367601 9.376308 -0.054874 4 8 0 1.084490 8.418466 4.469848 5 7 0 1.125845 11.197428 5.089308 6 7 0 2.143055 10.918458 5.935889 7 7 0 2.702399 12.622729 4.566936 8 7 0 -0.492320 7.381517 6.489972 9 7 0 3.769259 4.254661 11.990152 10 6 0 3.060241 11.796417 5.583972 11 6 0 1.480532 12.212798 4.284058 12 6 0 -0.101854 10.427956 5.115852 13 6 0 -0.055093 9.191364 4.179646 14 6 0 -1.351163 8.339209 4.373840 15 6 0 -1.368846 7.117851 3.443968 16 6 0 -1.478307 7.879556 5.803319 17 6 0 -2.193826 7.228744 8.034155 18 6 0 -0.874514 7.012779 7.765491 19 6 0 2.985374 4.722494 11.278654 20 6 0 0.121035 6.429867 8.682279 21 6 0 -0.114447 6.371422 10.060190 22 6 0 0.818225 5.810097 10.914168 23 6 0 2.013888 5.301869 10.397274 24 6 0 2.264409 5.361888 9.023799 25 6 0 1.322489 5.922391 8.177999 26 6 0 0.069757 9.649393 2.729935 27 6 0 1.178935 9.295032 1.966161 28 6 0 1.283355 9.734484 0.658327 29 6 0 0.320502 10.524929 0.057864 30 6 0 -0.791308 10.885698 0.808364 31 6 0 -0.893047 10.445723 2.114672 32 1 0 4.018681 11.847791 6.081406 33 1 0 0.825710 12.618002 3.526280 34 1 0 0.912958 7.973641 5.322943 35 1 0 -2.207701 8.974675 4.140619 36 1 0 -2.744086 7.002979 8.934774 37 1 0 -1.027525 6.782227 10.475298 38 1 0 0.628897 5.770893 11.980420 39 1 0 3.191681 4.967682 8.624654 40 1 0 1.511256 5.963571 7.112551 41 1 0 1.953999 8.677648 2.398879 42 1 0 0.440850 10.847471 -0.969075 43 1 0 -1.579821 11.502619 0.394547 44 1 0 -0.929741 11.081082 4.841273 45 1 0 -0.240111 10.104684 6.146829 46 1 0 -0.486664 6.499192 3.616889 47 1 0 -2.259780 6.513946 3.627449 48 1 0 -1.377158 7.427776 2.397710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917536 0.000000 3 F 8.714949 5.416648 0.000000 4 O 4.647874 4.234222 4.799682 0.000000 5 N 5.481882 3.871712 5.596521 2.847468 0.000000 6 N 5.976773 5.175476 6.190144 3.085417 1.352494 7 N 7.665526 5.320913 5.657957 4.505873 2.188579 8 N 2.551367 5.245461 7.415750 2.764505 4.375099 9 N 9.342045 12.661579 13.163532 9.005566 10.139591 10 C 7.254282 5.838192 6.175214 4.068835 2.084555 11 C 6.630340 4.015155 5.259173 3.819467 1.343580 12 C 4.117824 2.996525 5.825855 2.421319 1.449150 13 C 4.045170 2.869730 4.882091 1.407209 2.499278 14 C 2.847103 2.994428 5.875227 2.438832 3.849270 15 C 3.697826 3.804190 5.594958 2.960217 5.057032 16 C 1.734586 4.218115 7.165871 2.938792 4.277814 17 C 1.718398 6.332654 9.531581 4.986690 5.953385 18 C 2.540047 6.338184 8.789522 4.083493 5.354874 19 C 8.187439 11.551537 12.267375 7.977055 9.148258 20 C 3.984823 7.620123 9.490333 4.756820 6.053818 21 C 4.699707 8.700209 10.839946 6.072871 7.038347 22 C 6.072312 9.922784 11.637797 6.957280 7.940212 23 C 6.758218 10.190991 11.223795 6.761016 7.982527 24 C 6.291557 9.292088 9.927161 5.610111 7.129522 25 C 4.977351 7.977279 8.988993 4.476316 6.115938 26 C 5.273525 2.370014 3.620749 2.360543 3.013034 27 C 6.427553 3.618475 2.346085 2.654381 3.657318 28 C 7.590255 4.070346 1.346304 4.037220 4.668898 29 C 7.835841 3.614009 2.350033 4.948380 5.139675 30 C 6.923865 2.343800 3.605849 4.797116 4.700972 31 C 5.610501 1.356969 4.059852 3.683378 3.672797 32 H 8.042483 6.912402 6.818227 4.792376 3.126616 33 H 6.810628 3.414292 5.070569 4.312005 2.133346 34 H 4.119024 4.772523 5.744943 0.977273 3.239246 35 H 2.847488 2.277994 6.220680 3.355038 4.117422 36 H 2.453658 7.245853 10.610175 6.049559 6.881670 37 H 4.423419 8.706300 11.364008 6.572923 7.289712 38 H 6.768953 10.780667 12.683470 7.976584 8.785310 39 H 7.115223 9.734364 9.769816 5.797462 7.454937 40 H 4.919286 7.364973 7.984491 3.632150 5.624528 41 H 6.569821 4.507258 2.584588 2.261004 3.778034 42 H 8.867448 4.502993 2.590840 5.991346 6.107020 43 H 7.360060 2.554592 4.506142 5.763561 5.427205 44 H 4.183845 2.295710 6.144182 3.359257 2.073762 45 H 3.538129 3.824543 6.766965 2.722162 2.044084 46 H 4.193754 4.642474 5.468681 2.622913 5.180891 47 H 3.433684 4.388279 6.570029 3.939666 5.961082 48 H 4.592907 3.472168 4.882127 3.366738 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445465 6.432309 0.000000 9 N 9.149034 11.236854 7.628255 0.000000 10 C 1.317531 1.358383 5.738716 9.920682 0.000000 11 C 2.200636 1.319478 5.665640 11.311680 2.087734 12 C 2.439809 3.603078 3.364737 10.017539 3.477164 13 C 3.301378 4.419052 2.967207 10.000036 4.296945 14 C 4.615418 5.900610 2.476448 10.045420 5.733864 15 C 5.743494 6.938283 3.180559 10.374741 6.788623 16 C 4.729351 6.442409 1.300656 8.885591 5.999028 17 C 6.068381 8.067818 2.302817 7.749418 7.380532 18 C 5.263791 7.382181 1.381662 6.857085 6.566925 19 C 8.224634 10.370195 6.488162 1.157399 9.081596 20 C 5.637257 7.870897 2.467398 5.383594 6.858446 21 C 6.540773 8.785744 3.729550 4.825827 7.716589 22 C 7.254915 9.499970 4.874465 3.505100 8.323079 23 C 7.174030 9.384129 5.086554 2.591377 8.151189 24 C 6.358096 8.530843 4.254262 3.505678 7.339545 25 C 5.537243 7.735532 2.876111 4.827062 6.652288 26 C 4.023335 4.375626 4.426857 11.337595 4.658136 27 C 4.395882 4.489826 5.188400 11.515013 4.783805 28 C 5.476635 5.062892 6.534337 12.830372 5.627688 29 C 6.166663 5.514157 7.205117 13.913651 6.297676 30 C 5.907882 5.417576 6.682016 13.776858 6.202441 31 C 4.903375 4.866229 5.356601 12.553543 5.430368 32 H 2.098286 2.150987 6.361105 9.624506 1.081058 33 H 3.229560 2.145915 6.159662 12.257531 3.146781 34 H 3.249736 5.038617 1.920254 8.151132 4.392331 35 H 5.092186 6.131812 3.316646 10.936990 6.147902 36 H 6.943230 8.962354 3.345266 7.701445 8.239850 37 H 6.911384 9.106731 4.065516 5.629610 8.110303 38 H 8.082478 10.305669 5.830631 3.487253 9.117725 39 H 6.613683 8.677800 4.894419 3.488348 7.476272 40 H 5.131726 7.227957 2.532291 5.640030 6.225592 41 H 4.191349 4.563359 4.939785 10.716833 4.592963 42 H 7.112036 6.238074 8.277742 14.915932 7.120684 43 H 6.701308 6.082836 7.437765 14.683447 6.967541 44 H 3.265993 3.955297 4.073858 10.944729 4.121076 45 H 2.527094 4.182700 2.756264 9.189246 3.751146 46 H 5.641196 6.969248 3.005517 9.657243 6.671622 47 H 6.641805 7.926102 3.474281 10.554074 7.748232 48 H 6.090604 6.952399 4.187085 11.338836 6.994840 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390886 1.551717 0.000000 14 C 4.799089 2.544449 1.563227 0.000000 15 C 5.897728 3.918834 2.562543 1.535151 0.000000 16 C 5.462588 2.976840 2.526399 1.506936 2.481675 17 C 7.239125 4.809136 4.825277 3.916774 4.665052 18 C 6.686316 4.391016 4.275040 3.672861 4.350973 19 C 10.358261 8.947815 8.922508 8.919789 9.277892 20 C 7.391540 5.362256 5.284940 4.937165 5.489350 21 C 8.368354 6.395475 6.521994 6.142982 6.775328 22 C 9.240758 7.469380 7.586135 7.340200 7.892870 23 C 9.242122 7.658103 7.620220 7.538618 7.942868 24 C 8.367472 6.821751 6.596271 6.599918 6.886107 25 C 7.399795 5.630773 5.345160 5.240328 5.575254 26 C 3.313100 2.515593 1.525464 2.537325 2.998020 27 C 3.738578 3.583922 2.536354 3.621038 3.662679 28 C 4.396231 4.719030 3.806062 4.763666 4.651960 29 C 4.696306 5.076518 4.348396 5.118543 5.091932 30 C 4.359232 4.386267 3.844259 4.417088 4.634288 31 C 3.669151 3.103769 2.557283 3.122677 3.614988 32 H 3.131436 4.463970 5.221965 6.637857 7.638969 33 H 1.080374 2.860667 3.597852 4.874956 5.922373 34 H 4.401350 2.663906 1.930570 2.482072 3.077264 35 H 4.910099 2.738192 2.163839 1.091726 2.153322 36 H 8.162033 5.770270 5.884808 4.952561 5.661576 37 H 8.608886 6.547661 6.810639 6.305294 7.047606 38 H 10.072607 8.327336 8.545147 8.269035 8.869965 39 H 8.617454 7.278300 6.938237 7.076301 7.229187 40 H 6.859604 5.149725 4.634008 4.619268 4.804774 41 H 4.034273 3.830412 2.733402 3.865115 3.816605 42 H 5.526343 6.123468 5.431204 6.168422 6.054751 43 H 4.999841 5.062610 4.689741 5.088637 5.345060 44 H 2.720420 1.089663 2.184901 2.813175 4.225218 45 H 3.297677 1.089281 2.176739 2.737668 4.183380 46 H 6.079496 4.222577 2.784016 2.169331 1.091277 47 H 6.848211 4.710782 3.511999 2.171237 1.091848 48 H 5.883973 4.244499 2.834324 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737621 6.605466 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717578 3.027150 2.500937 3.716518 1.399110 22 C 5.973065 4.402214 3.771734 2.451992 2.418991 23 C 6.320152 5.196349 4.265720 1.433977 2.792218 24 C 5.542389 4.933600 3.763193 2.452139 2.418940 25 C 4.161016 3.753894 2.487153 3.717392 1.398328 26 C 3.869692 6.254446 5.761962 10.288622 6.767449 27 C 4.877324 7.243315 6.561826 10.530615 7.377978 28 C 6.126865 8.530672 7.910491 11.866266 8.755300 29 C 6.576014 8.989321 8.553991 12.910302 9.549337 30 C 5.870131 8.219028 7.962917 12.723026 9.093148 31 C 4.531430 6.861578 6.611898 11.479375 7.764593 32 H 6.785359 7.983988 7.082149 8.879694 7.163105 33 H 5.739884 7.647393 7.230504 11.273974 8.085412 34 H 2.440854 4.190186 3.175588 7.094742 3.780942 35 H 2.120347 4.267093 4.331988 9.797990 5.703133 36 H 3.489498 1.079292 2.205135 6.597052 2.932769 37 H 4.820242 2.742046 2.723898 4.581620 2.158302 38 H 6.858815 5.066173 4.644152 2.672939 3.401456 39 H 6.184475 5.870671 4.631903 2.673274 3.401496 40 H 3.784518 4.022145 2.686833 4.590175 2.148067 41 H 4.899785 7.145636 6.290692 9.775345 6.920505 42 H 7.639175 10.054593 9.629522 13.928274 10.619140 43 H 6.510892 8.775342 8.659500 13.611572 9.864696 44 H 3.387658 5.160708 5.010508 9.858988 6.123010 45 H 2.569498 3.956012 3.547169 8.106007 4.479197 46 H 2.769339 4.791543 4.198226 8.597345 5.102183 47 H 2.685144 4.464789 4.392173 9.447850 5.588081 48 H 3.436932 5.698778 5.407212 10.257748 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405698 1.398244 0.000000 24 C 2.784282 2.421949 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031915 9.070946 9.026001 7.925397 6.718725 27 C 8.702508 9.609460 9.366225 8.152186 7.069812 28 C 10.082613 10.990880 10.725150 9.490163 8.430839 29 C 10.839157 11.846379 11.706891 10.527286 9.387433 30 C 10.316643 11.422767 11.445325 10.360659 9.133130 31 C 8.963113 10.092007 10.174035 9.140620 7.882452 32 H 7.931210 8.369723 8.092898 7.334990 6.839262 33 H 9.088214 10.046318 10.106835 9.216494 8.168015 34 H 5.105310 5.995974 5.839456 4.726945 3.539306 35 H 6.797055 8.065466 8.393870 7.543039 6.170827 36 H 2.929237 4.246296 5.260323 5.271255 4.275209 37 H 1.083876 2.131769 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403650 2.154312 1.083766 2.145892 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263948 9.056654 8.681808 7.414862 6.433387 42 H 11.915874 12.912359 12.744491 11.544458 10.426056 43 H 11.040887 12.199093 12.305227 11.267239 10.007221 44 H 7.076913 8.229139 8.540105 7.772085 6.543574 45 H 5.409938 6.503159 6.798075 6.086353 4.904991 46 H 6.455308 7.444989 7.325296 6.172239 4.940592 47 H 6.782546 7.941397 8.097154 7.135553 5.821519 48 H 7.837342 8.942407 8.944926 7.837982 6.554846 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823012 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713582 2.389442 1.382162 32 H 5.626660 5.613908 6.431008 7.190935 7.201846 33 H 3.165164 3.687935 4.092587 4.082413 3.605925 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762623 4.037351 4.989102 5.046185 4.094155 36 H 7.308984 8.318965 9.601093 10.029724 9.215606 37 H 8.331586 9.142652 10.508517 11.151140 10.504471 38 H 10.046236 10.630498 12.013666 12.839131 12.369036 39 H 8.149389 8.192230 9.477683 10.607381 10.582131 40 H 5.905127 6.139577 7.478552 8.484839 8.322975 41 H 2.145753 1.081264 2.143872 3.400163 3.865480 42 H 3.905864 3.401536 2.144059 1.083107 2.163091 43 H 3.407286 3.867059 3.375449 2.163437 1.083323 44 H 2.739795 3.987826 4.920178 4.975280 4.040012 45 H 3.460993 4.488565 5.708034 6.129142 5.423377 46 H 3.319648 3.649089 4.727915 5.433667 5.217476 47 H 4.007905 4.724308 5.633947 5.957162 5.405171 48 H 2.671987 3.194760 3.927427 4.236659 3.850515 31 32 33 34 35 31 C 0.000000 32 H 6.467290 0.000000 33 H 3.108948 4.161365 0.000000 34 H 4.434619 5.022929 4.980532 0.000000 35 H 2.827854 7.126659 4.780462 3.484031 0.000000 36 H 7.860828 8.794824 8.574598 5.230821 5.211451 37 H 9.129039 8.392284 9.261728 5.633091 6.806453 38 H 11.022854 9.122373 10.880906 7.018176 8.931572 39 H 9.437891 7.381594 9.493083 5.012949 8.081824 40 H 7.130859 6.478771 7.590307 2.756998 5.632918 41 H 3.363411 5.279557 4.250936 3.182694 4.521242 42 H 3.383811 7.969366 4.846763 6.933345 6.052368 43 H 2.132492 7.987661 4.103463 6.554138 4.562652 44 H 2.799889 5.158745 2.678234 3.644686 2.561454 45 H 4.098893 4.602174 3.784180 2.559239 3.028730 46 H 4.242276 7.414815 6.258624 2.653971 3.060111 47 H 4.428919 8.595980 6.840320 3.882226 2.514209 48 H 3.069605 7.888042 5.750194 3.754941 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.317008 0.000000 38 H 4.708610 2.455997 0.000000 39 H 6.282670 4.951683 4.298160 0.000000 40 H 4.744345 4.292281 4.950942 2.470238 0.000000 41 H 8.221585 8.815365 10.100052 7.352277 5.457192 42 H 11.090995 12.233398 13.910299 11.583550 9.503207 43 H 9.723053 11.144896 13.113489 11.541547 9.239448 44 H 6.056362 7.087451 9.032988 8.286963 6.107871 45 H 4.864473 5.513110 7.318996 6.656245 4.598774 46 H 5.799109 6.885522 8.468975 6.399488 4.061801 47 H 5.351767 6.963007 8.869538 7.555224 5.164258 48 H 6.691947 8.110882 9.929644 8.105626 5.719839 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478587 5.974381 4.513721 0.000000 45 H 4.571399 7.186900 6.069415 1.770147 0.000000 46 H 3.490854 6.387400 6.050849 4.763313 4.411458 47 H 4.893560 6.870290 5.983383 4.909287 4.829051 48 H 3.557919 5.131735 4.545116 4.417898 4.744955 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299191 0.0724514 0.0654873 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4533114760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000021 0.000028 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3320. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2586 458. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1619 1400. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000249 0.000000716 0.000000311 2 9 0.000000457 0.000001098 0.000000579 3 9 -0.000000119 0.000000323 -0.000000239 4 8 -0.000000019 -0.000000226 -0.000000058 5 7 0.000000624 0.000000132 0.000000137 6 7 0.000000780 -0.000000341 0.000000679 7 7 0.000001018 -0.000000160 0.000000686 8 7 -0.000000485 0.000000262 -0.000000315 9 7 -0.000000522 -0.000002057 -0.000001167 10 6 0.000001004 -0.000001289 -0.000000113 11 6 0.000000740 -0.000000440 0.000000633 12 6 0.000000522 -0.000000233 0.000000238 13 6 -0.000000282 0.000000689 0.000000039 14 6 -0.000000157 0.000000610 0.000000196 15 6 -0.000000606 0.000000987 0.000000037 16 6 0.000000522 0.000000301 0.000000180 17 6 -0.000000170 0.000000183 -0.000000120 18 6 -0.000000120 -0.000000054 0.000000066 19 6 -0.000000437 -0.000001761 -0.000000962 20 6 -0.000000233 -0.000000512 -0.000000363 21 6 -0.000000078 -0.000000668 -0.000000406 22 6 0.000000025 -0.000001225 -0.000000631 23 6 -0.000000426 -0.000001292 -0.000000704 24 6 -0.000000529 -0.000001106 -0.000000622 25 6 -0.000000430 -0.000000792 -0.000000546 26 6 -0.000000035 0.000000534 0.000000327 27 6 0.000000015 0.000000327 -0.000000049 28 6 -0.000000568 0.000000673 0.000000503 29 6 0.000000070 0.000000967 0.000000174 30 6 0.000000247 0.000001110 0.000000519 31 6 0.000000046 0.000000964 0.000000627 32 1 0.000001008 -0.000001091 0.000000165 33 1 0.000000931 0.000000280 0.000000670 34 1 -0.000000116 -0.000000204 -0.000000171 35 1 -0.000000068 0.000000962 0.000000346 36 1 -0.000000032 0.000000221 0.000000078 37 1 0.000000017 -0.000000525 -0.000000140 38 1 -0.000000080 -0.000001242 -0.000000520 39 1 -0.000000644 -0.000001309 -0.000000926 40 1 -0.000000509 -0.000000559 -0.000000603 41 1 -0.000000301 0.000000096 -0.000000204 42 1 -0.000000086 0.000001095 0.000000430 43 1 0.000000258 0.000001419 0.000000738 44 1 0.000000612 0.000000506 0.000000483 45 1 0.000000523 0.000000109 0.000000398 46 1 -0.000000737 0.000000530 -0.000000267 47 1 -0.000000761 0.000001005 -0.000000075 48 1 -0.000000620 0.000000987 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002057 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000084 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 DE= 1.00D-11 DEPred=-8.73D-11 R=-1.15D-01 Trust test=-1.15D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00252 0.00304 0.00406 0.00728 Eigenvalues --- 0.00866 0.01001 0.01439 0.01476 0.01647 Eigenvalues --- 0.01818 0.01902 0.02036 0.02119 0.02125 Eigenvalues --- 0.02176 0.02188 0.02215 0.02223 0.02227 Eigenvalues --- 0.02238 0.02242 0.02257 0.02262 0.02267 Eigenvalues --- 0.02279 0.02298 0.02300 0.02333 0.02419 Eigenvalues --- 0.02509 0.02543 0.02585 0.03214 0.04368 Eigenvalues --- 0.04653 0.04968 0.05181 0.05402 0.05529 Eigenvalues --- 0.05609 0.05982 0.06739 0.06968 0.07072 Eigenvalues --- 0.07399 0.08454 0.08548 0.09539 0.12714 Eigenvalues --- 0.15154 0.15759 0.15851 0.15983 0.15993 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16015 Eigenvalues --- 0.16017 0.16064 0.16264 0.17229 0.17387 Eigenvalues --- 0.18727 0.19407 0.20834 0.22028 0.22264 Eigenvalues --- 0.22591 0.22996 0.23289 0.23345 0.23681 Eigenvalues --- 0.24176 0.24479 0.24605 0.24860 0.24989 Eigenvalues --- 0.24998 0.25214 0.25731 0.25895 0.26388 Eigenvalues --- 0.27622 0.29171 0.29671 0.30230 0.30573 Eigenvalues --- 0.32317 0.33038 0.33997 0.34524 0.34687 Eigenvalues --- 0.34710 0.34858 0.34946 0.35103 0.35484 Eigenvalues --- 0.35532 0.35569 0.35594 0.35607 0.35681 Eigenvalues --- 0.35862 0.35932 0.36047 0.36281 0.36413 Eigenvalues --- 0.38613 0.40461 0.40662 0.42415 0.42770 Eigenvalues --- 0.43387 0.43762 0.46030 0.46095 0.46805 Eigenvalues --- 0.47012 0.47150 0.47309 0.47503 0.47882 Eigenvalues --- 0.48301 0.48642 0.49785 0.51545 0.52158 Eigenvalues --- 0.52664 0.53296 0.54005 0.55873 0.60068 Eigenvalues --- 0.64980 0.66980 1.30827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.36337386D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67056 0.32944 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 -0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 -0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 -0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 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0.00000 -0.00000 0.00000 -3.13392 D99 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D100 0.00427 -0.00000 0.00000 -0.00000 -0.00000 0.00427 D101 -3.12672 -0.00000 -0.00000 -0.00000 -0.00000 -3.12672 D102 0.01492 0.00000 -0.00000 0.00000 -0.00000 0.01492 D103 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D105 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D106 3.12677 0.00000 0.00000 0.00000 0.00000 3.12677 D107 -3.13827 0.00000 -0.00000 0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D109 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D110 -0.00037 0.00000 0.00000 -0.00000 0.00000 -0.00036 D111 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D112 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 D113 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 -0.00000 0.00000 0.00000 0.00049 D115 0.00022 0.00000 -0.00000 0.00000 0.00000 0.00022 D116 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00061 -0.00000 -0.00000 0.00000 -0.00000 0.00061 D121 3.13817 -0.00000 0.00000 -0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.872390D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978043 7.926446 6.673600 2 9 0 -1.989424 10.819146 2.821694 3 9 0 2.367592 9.376298 -0.054879 4 8 0 1.084487 8.418457 4.469844 5 7 0 1.125853 11.197423 5.089307 6 7 0 2.143073 10.918441 5.935873 7 7 0 2.702407 12.622723 4.566929 8 7 0 -0.492321 7.381524 6.489975 9 7 0 3.769263 4.254684 11.990162 10 6 0 3.060259 11.796399 5.583952 11 6 0 1.480535 12.212799 4.284062 12 6 0 -0.101846 10.427952 5.115855 13 6 0 -0.055093 9.191363 4.179646 14 6 0 -1.351166 8.339213 4.373843 15 6 0 -1.368857 7.117858 3.443967 16 6 0 -1.478309 7.879556 5.803320 17 6 0 -2.193834 7.228724 8.034148 18 6 0 -0.874518 7.012774 7.765491 19 6 0 2.985377 4.722512 11.278662 20 6 0 0.121033 6.429868 8.682280 21 6 0 -0.114463 6.371398 10.060189 22 6 0 0.818210 5.810078 10.914168 23 6 0 2.013889 5.301881 10.397280 24 6 0 2.264424 5.361925 9.023809 25 6 0 1.322502 5.922422 8.178006 26 6 0 0.069757 9.649393 2.729936 27 6 0 1.178932 9.295027 1.966159 28 6 0 1.283350 9.734480 0.658325 29 6 0 0.320500 10.524930 0.057865 30 6 0 -0.791306 10.885705 0.808368 31 6 0 -0.893044 10.445729 2.114677 32 1 0 4.018705 11.847765 6.081374 33 1 0 0.825705 12.618012 3.526296 34 1 0 0.912958 7.973636 5.322941 35 1 0 -2.207701 8.974684 4.140626 36 1 0 -2.744096 7.002949 8.934763 37 1 0 -1.027554 6.782179 10.475293 38 1 0 0.628871 5.770855 11.980417 39 1 0 3.191708 4.967743 8.624668 40 1 0 1.511280 5.963620 7.112562 41 1 0 1.953993 8.677637 2.398873 42 1 0 0.440847 10.847473 -0.969074 43 1 0 -1.579816 11.502631 0.394554 44 1 0 -0.929732 11.081081 4.841279 45 1 0 -0.240101 10.104680 6.146832 46 1 0 -0.486678 6.499194 3.616884 47 1 0 -2.259794 6.513956 3.627450 48 1 0 -1.377171 7.427786 2.397710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917546 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647877 4.234222 4.799681 0.000000 5 N 5.481902 3.871707 5.596522 2.847473 0.000000 6 N 5.976797 5.175471 6.190132 3.085413 1.352495 7 N 7.665546 5.320903 5.657958 4.505879 2.188579 8 N 2.551367 5.245460 7.415750 2.764504 4.375094 9 N 9.342045 12.661574 13.163534 9.005566 10.139578 10 C 7.254306 5.838183 6.175200 4.068833 2.084555 11 C 6.630357 4.015147 5.259184 3.819477 1.343580 12 C 4.117841 2.996524 5.825856 2.421320 1.449150 13 C 4.045177 2.869730 4.882091 1.407210 2.499279 14 C 2.847102 2.994429 5.875226 2.438832 3.849270 15 C 3.697813 3.804190 5.594956 2.960216 5.057032 16 C 1.734586 4.218118 7.165870 2.938791 4.277817 17 C 1.718398 6.332660 9.531581 4.986694 5.953401 18 C 2.540047 6.338186 8.789523 4.083495 5.354879 19 C 8.187439 11.551532 12.267377 7.977054 9.148247 20 C 3.984823 7.620122 9.490334 4.756821 6.053818 21 C 4.699707 8.700215 10.839955 6.072881 7.038364 22 C 6.072312 9.922788 11.637806 6.957288 7.940223 23 C 6.758219 10.190988 11.223797 6.761016 7.982519 24 C 6.291558 9.292078 9.927156 5.610101 7.129495 25 C 4.977352 7.977270 8.988987 4.476305 6.115912 26 C 5.273530 2.370014 3.620750 2.360542 3.013032 27 C 6.427555 3.618475 2.346085 2.654380 3.657319 28 C 7.590256 4.070346 1.346305 4.037219 4.668898 29 C 7.835844 3.614009 2.350033 4.948380 5.139673 30 C 6.923870 2.343800 3.605848 4.797116 4.700968 31 C 5.610507 1.356969 4.059853 3.683378 3.672794 32 H 8.042509 6.912393 6.818206 4.792371 3.126616 33 H 6.810640 3.414284 5.070596 4.312020 2.133346 34 H 4.119028 4.772524 5.744943 0.977273 3.239246 35 H 2.847488 2.277996 6.220681 3.355038 4.117421 36 H 2.453658 7.245861 10.610175 6.049563 6.881691 37 H 4.423418 8.706313 11.364022 6.572940 7.289746 38 H 6.768952 10.780674 12.683483 7.976597 8.785331 39 H 7.115224 9.734349 9.769804 5.797445 7.454895 40 H 4.919288 7.364958 7.984476 3.632125 5.624483 41 H 6.569822 4.507258 2.584588 2.261003 3.778037 42 H 8.867450 4.502992 2.590841 5.991345 6.107018 43 H 7.360065 2.554592 4.506142 5.763561 5.427201 44 H 4.183862 2.295708 6.144184 3.359257 2.073762 45 H 3.538151 3.824544 6.766966 2.722163 2.044084 46 H 4.193741 4.642473 5.468677 2.622912 5.180892 47 H 3.433663 4.388280 6.570026 3.939665 5.961082 48 H 4.592895 3.472167 4.882125 3.366738 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445460 6.432306 0.000000 9 N 9.149020 11.236843 7.628255 0.000000 10 C 1.317531 1.358383 5.738712 9.920669 0.000000 11 C 2.200636 1.319478 5.665636 11.311669 2.087734 12 C 2.439810 3.603078 3.364729 10.017526 3.477164 13 C 3.301373 4.419052 2.967205 10.000032 4.296941 14 C 4.615416 5.900609 2.476449 10.045422 5.733861 15 C 5.743491 6.938283 3.180566 10.374753 6.788619 16 C 4.729355 6.442412 1.300655 8.885591 5.999031 17 C 6.068404 8.067837 2.302816 7.749418 7.380556 18 C 5.263800 7.382189 1.381662 6.857085 6.566935 19 C 8.224622 10.370186 6.488162 1.157399 9.081586 20 C 5.637259 7.870900 2.467398 5.383595 6.858450 21 C 6.540799 8.785768 3.729552 4.825827 7.716617 22 C 7.254933 9.499988 4.874466 3.505100 8.323102 23 C 7.174022 9.384124 5.086554 2.591377 8.151182 24 C 6.358062 8.530815 4.254261 3.505678 7.339511 25 C 5.537211 7.735506 2.876110 4.827062 6.652257 26 C 4.023326 4.375623 4.426856 11.337593 4.658126 27 C 4.395871 4.489827 5.188400 11.515013 4.783794 28 C 5.476624 5.062890 6.534336 12.830373 5.627674 29 C 6.166652 5.514152 7.205117 13.913650 6.297662 30 C 5.907873 5.417568 6.682016 13.776855 6.202428 31 C 4.903367 4.866221 5.356600 12.553540 5.430357 32 H 2.098287 2.150987 6.361102 9.624493 1.081058 33 H 3.229561 2.145914 6.159659 12.257521 3.146781 34 H 3.249731 5.038620 1.920254 8.151130 4.392328 35 H 5.092185 6.131809 3.316645 10.936989 6.147899 36 H 6.943259 8.962379 3.345266 7.701446 8.239881 37 H 6.911431 9.106774 4.065520 5.629610 8.110353 38 H 8.082510 10.305700 5.830633 3.487253 9.117762 39 H 6.613627 8.677752 4.894417 3.488348 7.476214 40 H 5.131667 7.227910 2.532288 5.640030 6.225535 41 H 4.191339 4.563364 4.939785 10.716834 4.592953 42 H 7.112025 6.238068 8.277742 14.915932 7.120669 43 H 6.701299 6.082825 7.437764 14.683444 6.967528 44 H 3.265995 3.955295 4.073850 10.944715 4.121077 45 H 2.527099 4.182701 2.756255 9.189230 3.751149 46 H 5.641192 6.969250 3.005526 9.657259 6.671618 47 H 6.641803 7.926102 3.474289 10.554089 7.748229 48 H 6.090599 6.952398 4.187091 11.338849 6.994834 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390889 1.551717 0.000000 14 C 4.799089 2.544447 1.563226 0.000000 15 C 5.897730 3.918833 2.562542 1.535151 0.000000 16 C 5.462591 2.976841 2.526400 1.506936 2.481675 17 C 7.239139 4.809148 4.825282 3.916773 4.665044 18 C 6.686320 4.391017 4.275042 3.672861 4.350975 19 C 10.358252 8.947803 8.922505 8.919790 9.277903 20 C 7.391540 5.362252 5.284940 4.937166 5.489356 21 C 8.368371 6.395485 6.522001 6.142985 6.775330 22 C 9.240770 7.469385 7.586141 7.340203 7.892874 23 C 9.242115 7.658093 7.620218 7.538619 7.942878 24 C 8.367447 6.821728 6.596261 6.599918 6.886121 25 C 7.399772 5.630750 5.345149 5.240328 5.575268 26 C 3.313103 2.515593 1.525463 2.537325 2.998019 27 C 3.738587 3.583922 2.536354 3.621038 3.662678 28 C 4.396239 4.719030 3.806062 4.763666 4.651958 29 C 4.696309 5.076518 4.348396 5.118543 5.091930 30 C 4.359230 4.386267 3.844258 4.417088 4.634287 31 C 3.669148 3.103769 2.557283 3.122677 3.614987 32 H 3.131435 4.463971 5.221960 6.637854 7.638963 33 H 1.080374 2.860666 3.597860 4.874959 5.922379 34 H 4.401354 2.663903 1.930570 2.482074 3.077268 35 H 4.910097 2.738190 2.163839 1.091726 2.153322 36 H 8.162051 5.770286 5.884814 4.952561 5.661566 37 H 8.608919 6.547685 6.810655 6.305298 7.047604 38 H 10.072629 8.327348 8.545157 8.269038 8.869968 39 H 8.617413 7.278266 6.938220 7.076301 7.229206 40 H 6.859562 5.149687 4.633987 4.619266 4.804794 41 H 4.034286 3.830413 2.733403 3.865115 3.816604 42 H 5.526346 6.123469 5.431204 6.168422 6.054749 43 H 4.999836 5.062609 4.689741 5.088637 5.345059 44 H 2.720416 1.089663 2.184900 2.813173 4.225215 45 H 3.297676 1.089281 2.176740 2.737669 4.183381 46 H 6.079501 4.222576 2.784015 2.169331 1.091277 47 H 6.848212 4.710781 3.511999 2.171237 1.091848 48 H 5.883975 4.244498 2.834324 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699689 0.000000 20 C 3.598319 2.533151 1.473568 4.226195 0.000000 21 C 4.717579 3.027149 2.500937 3.716518 1.399110 22 C 5.973066 4.402214 3.771734 2.451992 2.418991 23 C 6.320152 5.196350 4.265720 1.433977 2.792218 24 C 5.542388 4.933602 3.763193 2.452139 2.418940 25 C 4.161015 3.753896 2.487153 3.717392 1.398328 26 C 3.869692 6.254450 5.761963 10.288620 6.767449 27 C 4.877324 7.243317 6.561828 10.530615 7.377979 28 C 6.126865 8.530673 7.910492 11.866266 8.755301 29 C 6.576014 8.989323 8.553993 12.910302 9.549338 30 C 5.870132 8.219032 7.962918 12.723024 9.093148 31 C 4.531431 6.861583 6.611900 11.479372 7.764593 32 H 6.785363 7.984015 7.082161 8.879684 7.163111 33 H 5.739886 7.647403 7.230506 11.273965 8.085411 34 H 2.440854 4.190190 3.175590 7.094741 3.780943 35 H 2.120347 4.267093 4.331987 9.797989 5.703132 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820244 2.742043 2.723899 4.581619 2.158302 38 H 6.858816 5.066171 4.644152 2.672939 3.401456 39 H 6.184474 5.870673 4.631903 2.673274 3.401496 40 H 3.784517 4.022148 2.686833 4.590175 2.148067 41 H 4.899784 7.145638 6.290694 9.775347 6.920507 42 H 7.639176 10.054595 9.629523 13.928274 10.619141 43 H 6.510893 8.775346 8.659502 13.611569 9.864696 44 H 3.387657 5.160719 5.010507 9.858975 6.123005 45 H 2.569501 3.956028 3.547171 8.105992 4.479192 46 H 2.769338 4.791536 4.198229 8.597360 5.102192 47 H 2.685143 4.464777 4.392174 9.447864 5.588087 48 H 3.436932 5.698771 5.407214 10.257760 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031923 9.070952 9.026000 7.925388 6.718716 27 C 8.702517 9.609467 9.366225 8.152178 7.069804 28 C 10.082621 10.990887 10.725151 9.490156 8.430832 29 C 10.839165 11.846386 11.706891 10.527279 9.387427 30 C 10.316650 11.422772 11.445324 10.360651 9.133122 31 C 8.963120 10.092012 10.174033 9.140611 7.882443 32 H 7.931244 8.369750 8.092893 7.334954 6.839230 33 H 9.088226 10.046327 10.106829 9.216473 8.167995 34 H 5.105319 5.995981 5.839456 4.726936 3.539294 35 H 6.797056 8.065467 8.393869 7.543037 6.170825 36 H 2.929234 4.246294 5.260324 5.271258 4.275212 37 H 1.083876 2.131768 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263958 9.056663 8.681810 7.414856 6.433379 42 H 11.915882 12.912366 12.744491 11.544452 10.426050 43 H 11.040893 12.199098 12.305225 11.267231 10.007213 44 H 7.076920 8.229141 8.540094 7.772062 6.543552 45 H 5.409948 6.503162 6.798063 6.086326 4.904965 46 H 6.455312 7.444996 7.325310 6.172259 4.940611 47 H 6.782544 7.941399 8.097166 7.135574 5.821539 48 H 7.837344 8.942412 8.944936 7.837996 6.554859 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626648 5.613892 6.430988 7.190916 7.201830 33 H 3.165177 3.687957 4.092610 4.082430 3.605932 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762624 4.037352 4.989103 5.046186 4.094156 36 H 7.308989 8.318968 9.601094 10.029727 9.215611 37 H 8.331600 9.142667 10.508531 11.151154 10.504484 38 H 10.046246 10.630509 12.013677 12.839142 12.369045 39 H 8.149373 8.192216 9.477670 10.607369 10.582118 40 H 5.905109 6.139559 7.478536 8.484824 8.322961 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739794 3.987827 4.920179 4.975281 4.040012 45 H 3.460993 4.488566 5.708035 6.129143 5.423378 46 H 3.319646 3.649086 4.727911 5.433664 5.217474 47 H 4.007905 4.724307 5.633945 5.957160 5.405170 48 H 2.671987 3.194759 3.927425 4.236657 3.850513 31 32 33 34 35 31 C 0.000000 32 H 6.467277 0.000000 33 H 3.108952 4.161364 0.000000 34 H 4.434619 5.022924 4.980540 0.000000 35 H 2.827856 7.126656 4.780460 3.484032 0.000000 36 H 7.860834 8.794859 8.574610 5.230826 5.211450 37 H 9.129053 8.392342 9.261754 5.633107 6.806456 38 H 11.022863 9.122418 10.880923 7.018187 8.931573 39 H 9.437876 7.381529 9.493050 5.012933 8.081821 40 H 7.130843 6.478710 7.590273 2.756972 5.632915 41 H 3.363411 5.279541 4.250961 3.182694 4.521243 42 H 3.383811 7.969345 4.846780 6.933345 6.052369 43 H 2.132492 7.987646 4.103464 6.554138 4.562654 44 H 2.799888 5.158747 2.678227 3.644684 2.561450 45 H 4.098893 4.602179 3.784176 2.559236 3.028730 46 H 4.242275 7.414809 6.258633 2.653976 3.060111 47 H 4.428919 8.595976 6.840324 3.882230 2.514209 48 H 3.069604 7.888033 5.750202 3.754945 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.317000 0.000000 38 H 4.708606 2.455996 0.000000 39 H 6.282674 4.951682 4.298160 0.000000 40 H 4.744349 4.292281 4.950942 2.470238 0.000000 41 H 8.221586 8.815381 10.100065 7.352263 5.457173 42 H 11.090997 12.233411 13.910310 11.583538 9.503193 43 H 9.723058 11.144908 13.113497 11.541533 9.239434 44 H 6.056377 7.087471 9.032998 8.286930 6.107837 45 H 4.864493 5.513136 7.319007 6.656208 4.598733 46 H 5.799099 6.885521 8.468980 6.399513 4.061827 47 H 5.351751 6.962997 8.869535 7.555252 5.164288 48 H 6.691938 8.110881 9.929648 8.105644 5.719856 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478589 5.974383 4.513721 0.000000 45 H 4.571399 7.186901 6.069416 1.770147 0.000000 46 H 3.490851 6.387397 6.050846 4.763310 4.411458 47 H 4.893559 6.870288 5.983382 4.909284 4.829052 48 H 3.557919 5.131733 4.545114 4.417894 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724515 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4533037287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1841. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1841. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3098 757. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000138 0.000000732 0.000000255 2 9 0.000000343 0.000001110 0.000000666 3 9 -0.000000382 0.000000413 -0.000000043 4 8 -0.000000122 -0.000000048 -0.000000095 5 7 0.000000663 -0.000000215 0.000000477 6 7 0.000000637 -0.000000567 0.000000146 7 7 0.000001133 -0.000000457 0.000000513 8 7 -0.000000259 0.000000053 -0.000000021 9 7 -0.000000493 -0.000002087 -0.000001134 10 6 0.000000916 -0.000000751 0.000000230 11 6 0.000000887 -0.000000190 0.000000561 12 6 0.000000543 0.000000222 0.000000393 13 6 0.000000087 0.000000355 0.000000246 14 6 -0.000000184 0.000000645 0.000000119 15 6 -0.000000610 0.000000795 -0.000000079 16 6 -0.000000023 0.000000367 0.000000156 17 6 0.000000002 0.000000219 0.000000032 18 6 -0.000000171 -0.000000054 -0.000000241 19 6 -0.000000352 -0.000001797 -0.000000886 20 6 -0.000000245 -0.000000502 -0.000000370 21 6 -0.000000102 -0.000000685 -0.000000348 22 6 -0.000000206 -0.000001078 -0.000000500 23 6 -0.000000388 -0.000001311 -0.000000773 24 6 -0.000000502 -0.000001144 -0.000000843 25 6 -0.000000421 -0.000000759 -0.000000549 26 6 -0.000000034 0.000000566 0.000000261 27 6 -0.000000094 0.000000350 0.000000026 28 6 -0.000000149 0.000000594 0.000000032 29 6 -0.000000070 0.000000970 0.000000384 30 6 0.000000184 0.000001111 0.000000544 31 6 0.000000142 0.000000981 0.000000369 32 1 0.000000987 -0.000001118 0.000000195 33 1 0.000000897 0.000000225 0.000000627 34 1 -0.000000174 -0.000000125 -0.000000171 35 1 -0.000000041 0.000000952 0.000000351 36 1 -0.000000048 0.000000247 0.000000066 37 1 0.000000059 -0.000000493 -0.000000157 38 1 -0.000000053 -0.000001222 -0.000000507 39 1 -0.000000639 -0.000001356 -0.000000924 40 1 -0.000000531 -0.000000620 -0.000000556 41 1 -0.000000276 0.000000085 -0.000000136 42 1 -0.000000047 0.000001095 0.000000407 43 1 0.000000288 0.000001403 0.000000741 44 1 0.000000631 0.000000446 0.000000574 45 1 0.000000497 0.000000037 0.000000319 46 1 -0.000000756 0.000000557 -0.000000265 47 1 -0.000000754 0.000001036 -0.000000075 48 1 -0.000000632 0.000001014 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002087 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000022 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 33 DE= -9.09D-12 DEPred=-2.87D-11 R= 3.17D-01 Trust test= 3.17D-01 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00234 0.00293 0.00324 0.00401 0.00703 Eigenvalues --- 0.00867 0.00995 0.01453 0.01464 0.01644 Eigenvalues --- 0.01818 0.01901 0.02042 0.02119 0.02125 Eigenvalues --- 0.02176 0.02188 0.02215 0.02222 0.02227 Eigenvalues --- 0.02239 0.02242 0.02256 0.02262 0.02267 Eigenvalues --- 0.02279 0.02298 0.02300 0.02332 0.02417 Eigenvalues --- 0.02507 0.02543 0.02583 0.03216 0.04365 Eigenvalues --- 0.04651 0.04947 0.05180 0.05398 0.05528 Eigenvalues --- 0.05610 0.05987 0.06738 0.06862 0.07033 Eigenvalues --- 0.07359 0.08439 0.08556 0.09529 0.12714 Eigenvalues --- 0.15102 0.15733 0.15843 0.15979 0.15992 Eigenvalues --- 0.15999 0.16001 0.16001 0.16005 0.16015 Eigenvalues --- 0.16017 0.16067 0.16257 0.17176 0.17334 Eigenvalues --- 0.18757 0.19390 0.20955 0.22027 0.22233 Eigenvalues --- 0.22587 0.23000 0.23272 0.23332 0.23692 Eigenvalues --- 0.24176 0.24387 0.24584 0.24840 0.24989 Eigenvalues --- 0.24997 0.25202 0.25750 0.25903 0.26354 Eigenvalues --- 0.27555 0.29140 0.29660 0.30215 0.30579 Eigenvalues --- 0.32288 0.33047 0.33994 0.34526 0.34686 Eigenvalues --- 0.34709 0.34844 0.34941 0.35095 0.35483 Eigenvalues --- 0.35532 0.35567 0.35594 0.35606 0.35683 Eigenvalues --- 0.35858 0.35938 0.36043 0.36279 0.36417 Eigenvalues --- 0.38622 0.40504 0.40612 0.42395 0.42761 Eigenvalues --- 0.43337 0.43752 0.45962 0.46092 0.46843 Eigenvalues --- 0.47014 0.47188 0.47321 0.47494 0.47942 Eigenvalues --- 0.48294 0.48641 0.49797 0.51606 0.52143 Eigenvalues --- 0.52658 0.53330 0.54008 0.55855 0.60046 Eigenvalues --- 0.64928 0.66960 1.30751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.18346539D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34470104D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 -0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 0.00000 0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 -0.00000 0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 -0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 0.00000 0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 0.00000 0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86985 -0.00000 0.00000 0.00000 0.00000 1.86985 A24 1.91185 -0.00000 0.00000 0.00000 0.00000 1.91185 A25 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A26 1.92793 0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 0.00000 0.00000 0.00000 0.00000 1.94766 A28 1.93272 -0.00000 0.00000 -0.00000 -0.00000 1.93272 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90145 -0.00000 0.00000 0.00000 0.00000 1.90145 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92382 -0.00000 0.00000 -0.00000 -0.00000 1.92382 A34 1.92587 0.00000 0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A37 1.89557 0.00000 0.00000 0.00000 0.00000 1.89557 A38 1.88809 -0.00000 0.00000 0.00000 0.00000 1.88809 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14199 -0.00000 0.00000 0.00000 0.00000 2.14199 A41 2.15752 -0.00000 0.00000 -0.00000 -0.00000 2.15752 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10941 -0.00000 0.00000 0.00000 0.00000 2.10941 A44 2.24536 -0.00000 0.00000 -0.00000 -0.00000 2.24536 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A47 2.20649 -0.00000 0.00000 -0.00000 -0.00000 2.20649 A48 2.11244 -0.00000 0.00000 -0.00000 -0.00000 2.11244 A49 2.09402 0.00000 0.00000 -0.00000 -0.00000 2.09402 A50 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A51 2.10757 0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09802 -0.00000 0.00000 -0.00000 -0.00000 2.09802 A53 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08948 -0.00000 0.00000 -0.00000 -0.00000 2.08948 A55 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A56 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A59 2.09558 -0.00000 0.00000 0.00000 0.00000 2.09558 A60 2.08963 -0.00000 0.00000 -0.00000 -0.00000 2.08963 A61 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10734 0.00000 0.00000 0.00000 0.00000 2.10734 A64 2.08383 -0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.09198 -0.00000 0.00000 0.00000 0.00000 2.09198 A66 2.10600 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 A69 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A70 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09064 A71 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A72 2.06804 -0.00000 0.00000 0.00000 0.00000 2.06804 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14053 -0.00000 0.00000 -0.00000 -0.00000 2.14053 A75 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 A76 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A77 2.12217 -0.00000 0.00000 -0.00000 -0.00000 2.12217 A78 2.07931 0.00000 0.00000 0.00000 0.00000 2.07931 A79 2.12245 -0.00000 0.00000 -0.00000 -0.00000 2.12245 A80 2.08142 -0.00000 0.00000 -0.00000 -0.00000 2.08142 A81 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A82 2.05365 0.00000 0.00000 0.00000 0.00000 2.05365 A83 2.15154 0.00000 0.00000 -0.00000 -0.00000 2.15154 A84 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D2 3.11346 0.00000 0.00000 0.00000 0.00000 3.11346 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11453 -0.00000 0.00000 -0.00000 -0.00000 -3.11453 D5 1.27073 -0.00000 0.00000 0.00000 0.00000 1.27073 D6 -0.83675 0.00000 0.00000 0.00000 0.00000 -0.83675 D7 -2.93555 -0.00000 0.00000 0.00000 0.00000 -2.93555 D8 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D9 3.11821 0.00000 0.00000 0.00000 0.00000 3.11821 D10 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D11 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-3.14144 D120 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D121 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.416672D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978042 7.926448 6.673601 2 9 0 -1.989426 10.819145 2.821693 3 9 0 2.367593 9.376300 -0.054879 4 8 0 1.084487 8.418459 4.469845 5 7 0 1.125851 11.197423 5.089308 6 7 0 2.143068 10.918442 5.935879 7 7 0 2.702407 12.622721 4.566934 8 7 0 -0.492321 7.381522 6.489974 9 7 0 3.769264 4.254683 11.990160 10 6 0 3.060255 11.796398 5.583959 11 6 0 1.480536 12.212797 4.284063 12 6 0 -0.101849 10.427953 5.115854 13 6 0 -0.055093 9.191363 4.179646 14 6 0 -1.351166 8.339212 4.373842 15 6 0 -1.368856 7.117857 3.443966 16 6 0 -1.478309 7.879555 5.803319 17 6 0 -2.193832 7.228726 8.034148 18 6 0 -0.874517 7.012775 7.765490 19 6 0 2.985377 4.722511 11.278661 20 6 0 0.121033 6.429868 8.682279 21 6 0 -0.114459 6.371404 10.060189 22 6 0 0.818214 5.810084 10.914168 23 6 0 2.013890 5.301881 10.397279 24 6 0 2.264421 5.361918 9.023807 25 6 0 1.322499 5.922415 8.178004 26 6 0 0.069756 9.649394 2.729936 27 6 0 1.178932 9.295028 1.966159 28 6 0 1.283350 9.734481 0.658325 29 6 0 0.320500 10.524931 0.057865 30 6 0 -0.791307 10.885704 0.808367 31 6 0 -0.893045 10.445728 2.114676 32 1 0 4.018700 11.847765 6.081385 33 1 0 0.825709 12.618009 3.526294 34 1 0 0.912957 7.973637 5.322941 35 1 0 -2.207702 8.974682 4.140625 36 1 0 -2.744094 7.002953 8.934765 37 1 0 -1.027547 6.782190 10.475294 38 1 0 0.628878 5.770867 11.980418 39 1 0 3.191702 4.967731 8.624665 40 1 0 1.511275 5.963609 7.112559 41 1 0 1.953994 8.677640 2.398874 42 1 0 0.440847 10.847473 -0.969074 43 1 0 -1.579818 11.502629 0.394552 44 1 0 -0.929734 11.081082 4.841276 45 1 0 -0.240105 10.104681 6.146831 46 1 0 -0.486676 6.499194 3.616884 47 1 0 -2.259792 6.513954 3.627448 48 1 0 -1.377169 7.427785 2.397709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917545 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647877 4.234222 4.799682 0.000000 5 N 5.481898 3.871709 5.596523 2.847471 0.000000 6 N 5.976791 5.175473 6.190137 3.085412 1.352495 7 N 7.665542 5.320907 5.657959 4.505876 2.188579 8 N 2.551367 5.245461 7.415750 2.764504 4.375094 9 N 9.342045 12.661574 13.163533 9.005565 10.139577 10 C 7.254300 5.838186 6.175204 4.068832 2.084555 11 C 6.630354 4.015150 5.259182 3.819473 1.343580 12 C 4.117838 2.996524 5.825856 2.421320 1.449150 13 C 4.045176 2.869730 4.882091 1.407210 2.499278 14 C 2.847102 2.994429 5.875226 2.438832 3.849270 15 C 3.697816 3.804190 5.594956 2.960216 5.057032 16 C 1.734586 4.218118 7.165870 2.938791 4.277816 17 C 1.718398 6.332660 9.531581 4.986692 5.953397 18 C 2.540047 6.338186 8.789522 4.083494 5.354877 19 C 8.187439 11.551533 12.267376 7.977054 9.148246 20 C 3.984823 7.620122 9.490333 4.756821 6.053815 21 C 4.699707 8.700213 10.839953 6.072878 7.038357 22 C 6.072312 9.922786 11.637803 6.957286 7.940217 23 C 6.758219 10.190988 11.223796 6.761015 7.982517 24 C 6.291558 9.292080 9.927157 5.610103 7.129498 25 C 4.977352 7.977272 8.988988 4.476307 6.115915 26 C 5.273529 2.370014 3.620750 2.360542 3.013033 27 C 6.427554 3.618475 2.346085 2.654381 3.657320 28 C 7.590256 4.070346 1.346305 4.037220 4.668899 29 C 7.835844 3.614009 2.350033 4.948380 5.139675 30 C 6.923870 2.343800 3.605848 4.797116 4.700970 31 C 5.610507 1.356969 4.059853 3.683378 3.672795 32 H 8.042502 6.912396 6.818212 4.792370 3.126617 33 H 6.810639 3.414288 5.070590 4.312016 2.133346 34 H 4.119027 4.772524 5.744943 0.977273 3.239245 35 H 2.847488 2.277996 6.220681 3.355038 4.117421 36 H 2.453658 7.245860 10.610175 6.049562 6.881685 37 H 4.423418 8.706309 11.364018 6.572935 7.289735 38 H 6.768952 10.780671 12.683479 7.976593 8.785322 39 H 7.115224 9.734353 9.769807 5.797449 7.454901 40 H 4.919288 7.364962 7.984479 3.632131 5.624492 41 H 6.569822 4.507258 2.584588 2.261003 3.778037 42 H 8.867450 4.502992 2.590840 5.991346 6.107020 43 H 7.360065 2.554592 4.506142 5.763561 5.427203 44 H 4.183861 2.295708 6.144183 3.359257 2.073762 45 H 3.538146 3.824543 6.766967 2.722163 2.044084 46 H 4.193743 4.642473 5.468677 2.622913 5.180891 47 H 3.433667 4.388280 6.570027 3.939666 5.961082 48 H 4.592897 3.472167 4.882125 3.366739 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445458 6.432304 0.000000 9 N 9.149018 11.236839 7.628255 0.000000 10 C 1.317531 1.358383 5.738710 9.920664 0.000000 11 C 2.200636 1.319478 5.665636 11.311666 2.087733 12 C 2.439810 3.603078 3.364731 10.017528 3.477164 13 C 3.301374 4.419052 2.967205 10.000033 4.296941 14 C 4.615415 5.900609 2.476449 10.045421 5.733861 15 C 5.743491 6.938283 3.180565 10.374752 6.788619 16 C 4.729353 6.442411 1.300655 8.885591 5.999028 17 C 6.068397 8.067832 2.302816 7.749418 7.380548 18 C 5.263795 7.382185 1.381662 6.857085 6.566930 19 C 8.224619 10.370181 6.488162 1.157399 9.081581 20 C 5.637255 7.870895 2.467398 5.383595 6.858445 21 C 6.540788 8.785758 3.729551 4.825827 7.716605 22 C 7.254924 9.499978 4.874466 3.505100 8.323090 23 C 7.174019 9.384119 5.086554 2.591377 8.151177 24 C 6.358065 8.530815 4.254261 3.505678 7.339512 25 C 5.537214 7.735507 2.876110 4.827062 6.652258 26 C 4.023329 4.375624 4.426856 11.337593 4.658129 27 C 4.395874 4.489827 5.188400 11.515012 4.783796 28 C 5.476628 5.062892 6.534336 12.830372 5.627678 29 C 6.166657 5.514155 7.205117 13.913650 6.297667 30 C 5.907876 5.417572 6.682016 13.776855 6.202433 31 C 4.903370 4.866225 5.356601 12.553540 5.430361 32 H 2.098287 2.150987 6.361099 9.624487 1.081058 33 H 3.229561 2.145914 6.159659 12.257519 3.146781 34 H 3.249730 5.038617 1.920253 8.151130 4.392326 35 H 5.092184 6.131810 3.316645 10.936989 6.147900 36 H 6.943251 8.962372 3.345265 7.701446 8.239872 37 H 6.911416 9.106760 4.065518 5.629610 8.110337 38 H 8.082497 10.305687 5.830632 3.487253 9.117747 39 H 6.613635 8.677757 4.894418 3.488348 7.476220 40 H 5.131677 7.227917 2.532289 5.640030 6.225543 41 H 4.191342 4.563362 4.939785 10.716834 4.592955 42 H 7.112030 6.238072 8.277742 14.915931 7.120674 43 H 6.701302 6.082830 7.437764 14.683444 6.967533 44 H 3.265995 3.955296 4.073853 10.944718 4.121077 45 H 2.527098 4.182701 2.756257 9.189233 3.751148 46 H 5.641192 6.969249 3.005525 9.657257 6.671618 47 H 6.641802 7.926101 3.474288 10.554088 7.748229 48 H 6.090600 6.952398 4.187090 11.338848 6.994835 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390888 1.551717 0.000000 14 C 4.799089 2.544448 1.563227 0.000000 15 C 5.897729 3.918833 2.562542 1.535151 0.000000 16 C 5.462590 2.976841 2.526400 1.506936 2.481675 17 C 7.239136 4.809146 4.825281 3.916773 4.665046 18 C 6.686318 4.391017 4.275042 3.672861 4.350975 19 C 10.358249 8.947805 8.922505 8.919790 9.277902 20 C 7.391537 5.362252 5.284939 4.937165 5.489356 21 C 8.368363 6.395482 6.521999 6.142984 6.775330 22 C 9.240763 7.469382 7.586139 7.340202 7.892874 23 C 9.242112 7.658094 7.620218 7.538619 7.942877 24 C 8.367448 6.821732 6.596263 6.599919 6.886120 25 C 7.399774 5.630754 5.345152 5.240329 5.575266 26 C 3.313102 2.515593 1.525463 2.537325 2.998019 27 C 3.738585 3.583922 2.536354 3.621038 3.662678 28 C 4.396238 4.719030 3.806062 4.763666 4.651958 29 C 4.696310 5.076518 4.348396 5.118543 5.091930 30 C 4.359232 4.386267 3.844259 4.417089 4.634287 31 C 3.669150 3.103769 2.557283 3.122678 3.614988 32 H 3.131435 4.463971 5.221960 6.637854 7.638963 33 H 1.080375 2.860667 3.597859 4.874959 5.922378 34 H 4.401351 2.663904 1.930570 2.482073 3.077267 35 H 4.910098 2.738190 2.163839 1.091726 2.153322 36 H 8.162047 5.770283 5.884812 4.952561 5.661568 37 H 8.608909 6.547678 6.810650 6.305296 7.047605 38 H 10.072620 8.327343 8.545154 8.269037 8.869968 39 H 8.617419 7.278273 6.938224 7.076301 7.229203 40 H 6.859569 5.149696 4.633992 4.619267 4.804791 41 H 4.034283 3.830413 2.733403 3.865115 3.816604 42 H 5.526347 6.123469 5.431204 6.168422 6.054749 43 H 4.999840 5.062609 4.689741 5.088637 5.345059 44 H 2.720417 1.089663 2.184900 2.813174 4.225216 45 H 3.297676 1.089281 2.176740 2.737668 4.183380 46 H 6.079499 4.222576 2.784015 2.169331 1.091277 47 H 6.848212 4.710781 3.511999 2.171237 1.091848 48 H 5.883974 4.244498 2.834324 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737621 6.605467 5.699689 0.000000 20 C 3.598319 2.533151 1.473568 4.226195 0.000000 21 C 4.717578 3.027149 2.500937 3.716518 1.399110 22 C 5.973065 4.402214 3.771734 2.451992 2.418991 23 C 6.320152 5.196349 4.265720 1.433977 2.792218 24 C 5.542388 4.933601 3.763193 2.452139 2.418940 25 C 4.161015 3.753895 2.487153 3.717392 1.398328 26 C 3.869692 6.254449 5.761963 10.288620 6.767449 27 C 4.877324 7.243317 6.561827 10.530615 7.377979 28 C 6.126865 8.530672 7.910491 11.866266 8.755301 29 C 6.576014 8.989323 8.553992 12.910302 9.549338 30 C 5.870132 8.219031 7.962918 12.723024 9.093148 31 C 4.531431 6.861582 6.611900 11.479372 7.764593 32 H 6.785360 7.984006 7.082154 8.879677 7.163104 33 H 5.739886 7.647402 7.230505 11.273963 8.085410 34 H 2.440854 4.190189 3.175590 7.094740 3.780942 35 H 2.120347 4.267093 4.331987 9.797989 5.703132 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820243 2.742044 2.723898 4.581620 2.158302 38 H 6.858816 5.066171 4.644152 2.672939 3.401456 39 H 6.184474 5.870673 4.631903 2.673274 3.401496 40 H 3.784517 4.022148 2.686833 4.590175 2.148067 41 H 4.899784 7.145637 6.290693 9.775347 6.920506 42 H 7.639176 10.054595 9.629523 13.928273 10.619140 43 H 6.510893 8.775345 8.659501 13.611569 9.864696 44 H 3.387659 5.160719 5.010509 9.858977 6.123006 45 H 2.569500 3.956024 3.547170 8.105995 4.479193 46 H 2.769338 4.791537 4.198228 8.597359 5.102191 47 H 2.685143 4.464779 4.392174 9.447863 5.588087 48 H 3.436932 5.698772 5.407214 10.257759 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031921 9.070950 9.026000 7.925390 6.718718 27 C 8.702514 9.609465 9.366225 8.152180 7.069806 28 C 10.082618 10.990885 10.725151 9.490157 8.430833 29 C 10.839162 11.846384 11.706891 10.527281 9.387428 30 C 10.316648 11.422770 11.445324 10.360653 9.133124 31 C 8.963118 10.092010 10.174033 9.140613 7.882445 32 H 7.931230 8.369736 8.092886 7.334954 6.839231 33 H 9.088221 10.046322 10.106827 9.216474 8.167998 34 H 5.105316 5.995979 5.839456 4.726938 3.539297 35 H 6.797055 8.065466 8.393869 7.543038 6.170825 36 H 2.929234 4.246295 5.260324 5.271257 4.275211 37 H 1.083876 2.131769 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263955 9.056660 8.681809 7.414857 6.433381 42 H 11.915880 12.912364 12.744491 11.544453 10.426051 43 H 11.040891 12.199096 12.305225 11.267233 10.007215 44 H 7.076919 8.229141 8.540097 7.772067 6.543558 45 H 5.409945 6.503161 6.798065 6.086332 4.904971 46 H 6.455312 7.444996 7.325309 6.172256 4.940608 47 H 6.782545 7.941400 8.097165 7.135571 5.821536 48 H 7.837344 8.942412 8.944935 7.837994 6.554857 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374712 2.713581 2.389442 1.382162 32 H 5.626651 5.613896 6.430994 7.190922 7.201836 33 H 3.165175 3.687952 4.092605 4.082428 3.605932 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762624 4.037352 4.989103 5.046186 4.094157 36 H 7.308988 8.318967 9.601094 10.029726 9.215610 37 H 8.331596 9.142663 10.508527 11.151150 10.504480 38 H 10.046243 10.630506 12.013674 12.839139 12.369042 39 H 8.149377 8.192219 9.477673 10.607372 10.582121 40 H 5.905114 6.139564 7.478540 8.484828 8.322965 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739794 3.987826 4.920178 4.975280 4.040011 45 H 3.460993 4.488566 5.708035 6.129143 5.423377 46 H 3.319646 3.649086 4.727911 5.433664 5.217474 47 H 4.007905 4.724307 5.633945 5.957160 5.405170 48 H 2.671987 3.194759 3.927425 4.236657 3.850513 31 32 33 34 35 31 C 0.000000 32 H 6.467281 0.000000 33 H 3.108953 4.161364 0.000000 34 H 4.434619 5.022922 4.980537 0.000000 35 H 2.827856 7.126656 4.780462 3.484032 0.000000 36 H 7.860833 8.794849 8.574608 5.230825 5.211450 37 H 9.129049 8.392323 9.261746 5.633103 6.806454 38 H 11.022860 9.122400 10.880915 7.018184 8.931572 39 H 9.437880 7.381536 9.493054 5.012937 8.081822 40 H 7.130847 6.478718 7.590279 2.756978 5.632916 41 H 3.363411 5.279544 4.250955 3.182694 4.521243 42 H 3.383811 7.969353 4.846777 6.933345 6.052370 43 H 2.132492 7.987652 4.103467 6.554138 4.562654 44 H 2.799887 5.158747 2.678228 3.644685 2.561451 45 H 4.098893 4.602178 3.784177 2.559238 3.028729 46 H 4.242275 7.414808 6.258631 2.653975 3.060111 47 H 4.428919 8.595975 6.840324 3.882229 2.514209 48 H 3.069604 7.888035 5.750201 3.754945 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.317002 0.000000 38 H 4.708607 2.455997 0.000000 39 H 6.282673 4.951682 4.298160 0.000000 40 H 4.744348 4.292281 4.950942 2.470238 0.000000 41 H 8.221586 8.815377 10.100062 7.352266 5.457178 42 H 11.090997 12.233407 13.910307 11.583540 9.503196 43 H 9.723058 11.144904 13.113494 11.541536 9.239438 44 H 6.056375 7.087467 9.032995 8.286937 6.107846 45 H 4.864488 5.513129 7.319003 6.656217 4.598743 46 H 5.799101 6.885522 8.468980 6.399509 4.061823 47 H 5.351754 6.962999 8.869537 7.555248 5.164283 48 H 6.691940 8.110881 9.929648 8.105642 5.719854 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478588 5.974381 4.513719 0.000000 45 H 4.571400 7.186901 6.069415 1.770147 0.000000 46 H 3.490851 6.387397 6.050846 4.763311 4.411458 47 H 4.893559 6.870288 5.983382 4.909285 4.829051 48 H 3.557919 5.131733 4.545114 4.417895 4.744955 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724515 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4533680594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000002 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2949. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2651 425. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2949. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2290 2090. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000041 0.000000671 0.000000256 2 9 0.000000367 0.000001111 0.000000642 3 9 -0.000000323 0.000000395 -0.000000098 4 8 -0.000000135 -0.000000043 -0.000000113 5 7 0.000000743 -0.000000070 0.000000345 6 7 0.000000763 -0.000000628 0.000000276 7 7 0.000001000 -0.000000511 0.000000469 8 7 -0.000000248 0.000000133 -0.000000205 9 7 -0.000000439 -0.000002113 -0.000001081 10 6 0.000000914 -0.000000802 0.000000258 11 6 0.000000818 -0.000000078 0.000000536 12 6 0.000000503 0.000000144 0.000000362 13 6 -0.000000010 0.000000337 0.000000130 14 6 -0.000000163 0.000000672 0.000000155 15 6 -0.000000618 0.000000854 -0.000000044 16 6 -0.000000034 0.000000439 0.000000056 17 6 -0.000000157 0.000000218 0.000000051 18 6 -0.000000169 -0.000000066 -0.000000080 19 6 -0.000000592 -0.000001659 -0.000001110 20 6 -0.000000238 -0.000000511 -0.000000321 21 6 -0.000000103 -0.000000702 -0.000000289 22 6 -0.000000070 -0.000001169 -0.000000576 23 6 -0.000000314 -0.000001356 -0.000000695 24 6 -0.000000482 -0.000001138 -0.000000636 25 6 -0.000000377 -0.000000763 -0.000000570 26 6 0.000000046 0.000000552 0.000000214 27 6 -0.000000170 0.000000380 0.000000036 28 6 -0.000000247 0.000000587 0.000000186 29 6 0.000000007 0.000000948 0.000000324 30 6 0.000000159 0.000001136 0.000000533 31 6 0.000000168 0.000000906 0.000000513 32 1 0.000000987 -0.000001139 0.000000177 33 1 0.000000934 0.000000217 0.000000701 34 1 -0.000000161 -0.000000147 -0.000000149 35 1 -0.000000006 0.000000927 0.000000357 36 1 -0.000000045 0.000000219 0.000000067 37 1 0.000000033 -0.000000533 -0.000000165 38 1 -0.000000087 -0.000001252 -0.000000532 39 1 -0.000000640 -0.000001304 -0.000000936 40 1 -0.000000514 -0.000000580 -0.000000597 41 1 -0.000000299 0.000000093 -0.000000156 42 1 -0.000000052 0.000001102 0.000000396 43 1 0.000000270 0.000001432 0.000000728 44 1 0.000000641 0.000000454 0.000000579 45 1 0.000000505 0.000000052 0.000000360 46 1 -0.000000749 0.000000545 -0.000000268 47 1 -0.000000746 0.000001036 -0.000000077 48 1 -0.000000629 0.000001005 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002113 RMS 0.000000614 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 0.000000057 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 34 Trust test= 0.00D+00 RLast= 1.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00220 0.00241 0.00303 0.00405 0.00745 Eigenvalues --- 0.00869 0.01002 0.01438 0.01490 0.01647 Eigenvalues --- 0.01818 0.01902 0.02038 0.02120 0.02125 Eigenvalues --- 0.02176 0.02188 0.02215 0.02223 0.02228 Eigenvalues --- 0.02238 0.02242 0.02259 0.02263 0.02268 Eigenvalues --- 0.02279 0.02297 0.02300 0.02333 0.02419 Eigenvalues --- 0.02507 0.02545 0.02585 0.03219 0.04365 Eigenvalues --- 0.04658 0.04982 0.05185 0.05413 0.05531 Eigenvalues --- 0.05610 0.05981 0.06741 0.06950 0.07060 Eigenvalues --- 0.07412 0.08458 0.08552 0.09536 0.12707 Eigenvalues --- 0.15224 0.15749 0.15851 0.15985 0.15992 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16014 Eigenvalues --- 0.16017 0.16072 0.16257 0.17240 0.17362 Eigenvalues --- 0.18763 0.19405 0.20849 0.22027 0.22245 Eigenvalues --- 0.22505 0.23002 0.23312 0.23349 0.23685 Eigenvalues --- 0.24181 0.24475 0.24598 0.24848 0.24991 Eigenvalues --- 0.24998 0.25197 0.25736 0.25899 0.26371 Eigenvalues --- 0.27646 0.29195 0.29646 0.30246 0.30625 Eigenvalues --- 0.32336 0.33052 0.34008 0.34535 0.34689 Eigenvalues --- 0.34710 0.34850 0.34944 0.35099 0.35487 Eigenvalues --- 0.35533 0.35570 0.35595 0.35609 0.35684 Eigenvalues --- 0.35858 0.35937 0.36042 0.36287 0.36418 Eigenvalues --- 0.38692 0.40460 0.40603 0.42435 0.42770 Eigenvalues --- 0.43359 0.43775 0.46020 0.46095 0.46874 Eigenvalues --- 0.47018 0.47193 0.47321 0.47515 0.47925 Eigenvalues --- 0.48312 0.48644 0.49817 0.51601 0.52138 Eigenvalues --- 0.52656 0.53309 0.54010 0.55872 0.60065 Eigenvalues --- 0.65045 0.66980 1.30743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-8.82786539D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19711132D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 -0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 -0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64246 0.00000 0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 -0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 0.00000 0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 -0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 -0.00000 0.00000 -0.00000 -0.00000 2.25996 A6 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 -0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 -0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89735 0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 0.00000 0.00000 0.00000 0.00000 1.85715 A18 1.92679 0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-4.337487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978065 7.926377 6.673576 2 9 0 -1.989407 10.819178 2.821717 3 9 0 2.367563 9.376274 -0.054898 4 8 0 1.084479 8.418429 4.469828 5 7 0 1.125886 11.197399 5.089304 6 7 0 2.143128 10.918387 5.935834 7 7 0 2.702433 12.622705 4.566924 8 7 0 -0.492323 7.381537 6.489980 9 7 0 3.769275 4.254762 11.990197 10 6 0 3.060308 11.796350 5.583913 11 6 0 1.480551 12.212797 4.284079 12 6 0 -0.101819 10.427939 5.115863 13 6 0 -0.055091 9.191355 4.179646 14 6 0 -1.351174 8.339224 4.373845 15 6 0 -1.368894 7.117879 3.443956 16 6 0 -1.478315 7.879549 5.803318 17 6 0 -2.193855 7.228657 8.034124 18 6 0 -0.874528 7.012755 7.765485 19 6 0 2.985385 4.722574 11.278689 20 6 0 0.121027 6.429868 8.682282 21 6 0 -0.114502 6.371345 10.060183 22 6 0 0.818176 5.810044 10.914170 23 6 0 2.013893 5.301922 10.397299 24 6 0 2.264461 5.362019 9.023836 25 6 0 1.322534 5.922495 8.178025 26 6 0 0.069755 9.649393 2.729938 27 6 0 1.178918 9.295013 1.966149 28 6 0 1.283333 9.734470 0.658317 29 6 0 0.320490 10.524939 0.057869 30 6 0 -0.791304 10.885727 0.808382 31 6 0 -0.893038 10.445747 2.114689 32 1 0 4.018768 11.847695 6.081310 33 1 0 0.825702 12.618036 3.526344 34 1 0 0.912956 7.973621 5.322933 35 1 0 -2.207702 8.974711 4.140644 36 1 0 -2.744125 7.002852 8.934728 37 1 0 -1.027624 6.782068 10.475276 38 1 0 0.628809 5.770780 11.980413 39 1 0 3.191776 4.967896 8.624708 40 1 0 1.511340 5.963734 7.112587 41 1 0 1.953973 8.677609 2.398855 42 1 0 0.440834 10.847484 -0.969070 43 1 0 -1.579808 11.502668 0.394577 44 1 0 -0.929702 11.081078 4.841299 45 1 0 -0.240068 10.104662 6.146839 46 1 0 -0.486720 6.499202 3.616856 47 1 0 -2.259836 6.513987 3.627443 48 1 0 -1.377216 7.427818 2.397702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917577 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647891 4.234223 4.799680 0.000000 5 N 5.481964 3.871699 5.596523 2.847480 0.000000 6 N 5.976872 5.175462 6.190102 3.085401 1.352494 7 N 7.665608 5.320885 5.657977 4.505901 2.188579 8 N 2.551367 5.245454 7.415751 2.764501 4.375077 9 N 9.342045 12.661555 13.163548 9.005564 10.139528 10 C 7.254379 5.838169 6.175181 4.068837 2.084555 11 C 6.630411 4.015132 5.259219 3.819503 1.343580 12 C 4.117897 2.996525 5.825858 2.421322 1.449150 13 C 4.045200 2.869731 4.882091 1.407210 2.499279 14 C 2.847100 2.994430 5.875224 2.438831 3.849270 15 C 3.697776 3.804186 5.594948 2.960217 5.057033 16 C 1.734587 4.218125 7.165868 2.938792 4.277828 17 C 1.718398 6.332679 9.531584 4.986706 5.953450 18 C 2.540047 6.338190 8.789526 4.083501 5.354890 19 C 8.187439 11.551515 12.267389 7.977053 9.148201 20 C 3.984823 7.620118 9.490340 4.756825 6.053807 21 C 4.699705 8.700222 10.839978 6.072905 7.038394 22 C 6.072310 9.922789 11.637829 6.957308 7.940236 23 C 6.758219 10.190975 11.223808 6.761016 7.982482 24 C 6.291561 9.292053 9.927149 5.610079 7.129415 25 C 4.977355 7.977248 8.988977 4.476279 6.115838 26 C 5.273545 2.370015 3.620750 2.360542 3.013029 27 C 6.427561 3.618475 2.346085 2.654379 3.657319 28 C 7.590261 4.070346 1.346305 4.037218 4.668897 29 C 7.835852 3.614009 2.350033 4.948379 5.139670 30 C 6.923885 2.343800 3.605849 4.797115 4.700962 31 C 5.610527 1.356969 4.059852 3.683378 3.672788 32 H 8.042586 6.912378 6.818171 4.792368 3.126616 33 H 6.810682 3.414269 5.070666 4.312057 2.133346 34 H 4.119043 4.772524 5.744945 0.977272 3.239238 35 H 2.847492 2.277999 6.220682 3.355037 4.117416 36 H 2.453657 7.245885 10.610178 6.049578 6.881751 37 H 4.423413 8.706333 11.364056 6.572979 7.289818 38 H 6.768948 10.780681 12.683516 7.976626 8.785367 39 H 7.115228 9.734313 9.769785 5.797405 7.454776 40 H 4.919295 7.364926 7.984447 3.632067 5.624367 41 H 6.569825 4.507258 2.584588 2.261001 3.778040 42 H 8.867457 4.502993 2.590840 5.991344 6.107015 43 H 7.360082 2.554592 4.506142 5.763560 5.427193 44 H 4.183918 2.295709 6.144189 3.359258 2.073760 45 H 3.538221 3.824547 6.766967 2.722163 2.044086 46 H 4.193706 4.642467 5.468662 2.622911 5.180893 47 H 3.433603 4.388279 6.570019 3.939665 5.961082 48 H 4.592861 3.472159 4.882121 3.366743 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445446 6.432298 0.000000 9 N 9.148964 11.236796 7.628257 0.000000 10 C 1.317531 1.358383 5.738704 9.920617 0.000000 11 C 2.200636 1.319478 5.665625 11.311623 2.087733 12 C 2.439811 3.603077 3.364708 10.017482 3.477164 13 C 3.301363 4.419060 2.967197 10.000021 4.296938 14 C 4.615413 5.900612 2.476453 10.045429 5.733861 15 C 5.743484 6.938290 3.180591 10.374799 6.788618 16 C 4.729370 6.442426 1.300655 8.885592 5.999047 17 C 6.068471 8.067891 2.302816 7.749418 7.380622 18 C 5.263822 7.382207 1.381663 6.857085 6.566960 19 C 8.224573 10.370146 6.488164 1.157400 9.081541 20 C 5.637257 7.870899 2.467399 5.383595 6.858454 21 C 6.540851 8.785813 3.729555 4.825826 7.716675 22 C 7.254963 9.500016 4.874469 3.505099 8.323139 23 C 7.173984 9.384094 5.086556 2.591376 8.151151 24 C 6.357963 8.530735 4.254261 3.505678 7.339417 25 C 5.537122 7.735437 2.876109 4.827062 6.652175 26 C 4.023306 4.375626 4.426853 11.337587 4.658112 27 C 4.395844 4.489840 5.188399 11.515016 4.783778 28 C 5.476596 5.062901 6.534336 12.830378 5.627654 29 C 6.166627 5.514151 7.205117 13.913651 6.297639 30 C 5.907852 5.417557 6.682013 13.776848 6.202406 31 C 4.903350 4.866212 5.356597 12.553529 5.430340 32 H 2.098286 2.150987 6.361095 9.624438 1.081058 33 H 3.229561 2.145914 6.159648 12.257479 3.146780 34 H 3.249710 5.038627 1.920253 8.151127 4.392321 35 H 5.092181 6.131803 3.316642 10.936985 6.147895 36 H 6.943343 8.962447 3.345266 7.701445 8.239965 37 H 6.911536 9.106865 4.065524 5.629609 8.110464 38 H 8.082571 10.305756 5.830637 3.487252 9.117834 39 H 6.613475 8.677625 4.894416 3.488349 7.476062 40 H 5.131519 7.227794 2.532285 5.640029 6.225396 41 H 4.191311 4.563387 4.939785 10.716843 4.592942 42 H 7.111999 6.238066 8.277742 14.915934 7.120645 43 H 6.701281 6.082808 7.437761 14.683433 6.967506 44 H 3.266000 3.955287 4.073826 10.944665 4.121076 45 H 2.527111 4.182701 2.756227 9.189177 3.751157 46 H 5.641184 6.969262 3.005560 9.657320 6.671619 47 H 6.641799 7.926107 3.474315 10.554143 7.748230 48 H 6.090588 6.952403 4.187113 11.338898 6.994829 11 12 13 14 15 11 C 0.000000 12 C 2.526158 0.000000 13 C 3.390902 1.551718 0.000000 14 C 4.799093 2.544447 1.563225 0.000000 15 C 5.897740 3.918833 2.562542 1.535152 0.000000 16 C 5.462601 2.976849 2.526403 1.506937 2.481674 17 C 7.239181 4.809186 4.825298 3.916773 4.665027 18 C 6.686331 4.391020 4.275046 3.672864 4.350984 19 C 10.358211 8.947762 8.922494 8.919797 9.277946 20 C 7.391533 5.362236 5.284937 4.937170 5.489380 21 C 8.368400 6.395500 6.522016 6.142991 6.775343 22 C 9.240784 7.469385 7.586150 7.340210 7.892896 23 C 9.242083 7.658058 7.620209 7.538626 7.942917 24 C 8.367375 6.821663 6.596234 6.599923 6.886173 25 C 7.399708 5.630688 5.345122 5.240332 5.575315 26 C 3.313117 2.515594 1.525464 2.537325 2.998015 27 C 3.738616 3.583924 2.536354 3.621036 3.662673 28 C 4.396266 4.719032 3.806063 4.763664 4.651950 29 C 4.696324 5.076521 4.348397 5.118541 5.091921 30 C 4.359232 4.386268 3.844259 4.417088 4.634279 31 C 3.669148 3.103770 2.557284 3.122677 3.614981 32 H 3.131435 4.463971 5.221953 6.637853 7.638959 33 H 1.080374 2.860663 3.597881 4.874965 5.922396 34 H 4.401362 2.663893 1.930568 2.482080 3.077286 35 H 4.910090 2.738187 2.163838 1.091726 2.153322 36 H 8.162104 5.770332 5.884832 4.952560 5.661543 37 H 8.608988 6.547732 6.810685 6.305305 7.047602 38 H 10.072666 8.327365 8.545175 8.269046 8.869983 39 H 8.617305 7.278175 6.938178 7.076304 7.229269 40 H 6.859460 5.149594 4.633938 4.619269 4.804858 41 H 4.034322 3.830414 2.733402 3.865112 3.816601 42 H 5.526361 6.123471 5.431205 6.168420 6.054739 43 H 4.999830 5.062611 4.689742 5.088637 5.345051 44 H 2.720404 1.089663 2.184899 2.813168 4.225210 45 H 3.297672 1.089281 2.176740 2.737670 4.183384 46 H 6.079516 4.222576 2.784012 2.169330 1.091277 47 H 6.848219 4.710781 3.511998 2.171238 1.091848 48 H 5.883984 4.244498 2.834325 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605466 5.699689 0.000000 20 C 3.598320 2.533151 1.473568 4.226196 0.000000 21 C 4.717580 3.027145 2.500937 3.716518 1.399110 22 C 5.973067 4.402210 3.771734 2.451991 2.418992 23 C 6.320154 5.196349 4.265720 1.433977 2.792219 24 C 5.542388 4.933604 3.763194 2.452139 2.418940 25 C 4.161016 3.753899 2.487154 3.717392 1.398328 26 C 3.869695 6.254462 5.761967 10.288615 6.767450 27 C 4.877324 7.243324 6.561832 10.530618 7.377983 28 C 6.126865 8.530678 7.910495 11.866272 8.755305 29 C 6.576015 8.989330 8.553996 12.910303 9.549340 30 C 5.870134 8.219043 7.962922 12.723017 9.093147 31 C 4.531435 6.861596 6.611904 11.479363 7.764592 32 H 6.785380 7.984089 7.082191 8.879638 7.163120 33 H 5.739893 7.647432 7.230511 11.273927 8.085400 34 H 2.440860 4.190203 3.175598 7.094738 3.780946 35 H 2.120347 4.267093 4.331986 9.797985 5.703129 36 H 3.489499 1.079292 2.205135 6.597052 2.932769 37 H 4.820247 2.742035 2.723898 4.581618 2.158303 38 H 6.858818 5.066166 4.644152 2.672938 3.401457 39 H 6.184474 5.870677 4.631904 2.673275 3.401496 40 H 3.784517 4.022155 2.686836 4.590174 2.148067 41 H 4.899783 7.145642 6.290698 9.775355 6.920512 42 H 7.639176 10.054601 9.629526 13.928276 10.619143 43 H 6.510896 8.775358 8.659505 13.611560 9.864694 44 H 3.387661 5.160752 5.010505 9.858928 6.122984 45 H 2.569512 3.956075 3.547174 8.105942 4.479170 46 H 2.769338 4.791521 4.198244 8.597419 5.102226 47 H 2.685138 4.464745 4.392180 9.447914 5.588111 48 H 3.436932 5.698756 5.407223 10.257805 6.537322 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398244 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031939 9.070964 9.025996 7.925368 6.718696 27 C 8.702537 9.609486 9.366229 8.152164 7.069788 28 C 10.082640 10.990906 10.725156 9.490145 8.430819 29 C 10.839181 11.846400 11.706893 10.527266 9.387413 30 C 10.316662 11.422781 11.445320 10.360634 9.133106 31 C 8.963132 10.092019 10.174026 9.140591 7.882424 32 H 7.931315 8.369800 8.092862 7.334851 6.839143 33 H 9.088245 10.046332 10.106798 9.216411 8.167941 34 H 5.105340 5.995997 5.839455 4.726914 3.539269 35 H 6.797054 8.065464 8.393866 7.543034 6.170821 36 H 2.929226 4.246288 5.260324 5.271262 4.275217 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263981 9.056686 8.681818 7.414844 6.433364 42 H 11.915898 12.912381 12.744494 11.544441 10.426037 43 H 11.040902 12.199103 12.305217 11.267212 10.007196 44 H 7.076926 8.229133 8.540054 7.771996 6.543492 45 H 5.409961 6.503158 6.798019 6.086250 4.904891 46 H 6.455335 7.445031 7.325364 6.172327 4.940673 47 H 6.782548 7.941416 8.097210 7.135640 5.821601 48 H 7.837358 8.942436 8.944976 7.838047 6.554905 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626627 5.613865 6.430956 7.190883 7.201802 33 H 3.165211 3.688015 4.092671 4.082477 3.605956 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762626 4.037353 4.989104 5.046188 4.094159 36 H 7.309003 8.318976 9.601101 10.029735 9.215624 37 H 8.331630 9.142699 10.508562 11.151182 10.504509 38 H 10.046267 10.630537 12.013705 12.839165 12.369062 39 H 8.149340 8.192188 9.477646 10.607344 10.582089 40 H 5.905071 6.139523 7.478506 8.484796 8.322931 41 H 2.145753 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144059 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739796 3.987831 4.920185 4.975287 4.040017 45 H 3.460994 4.488566 5.708036 6.129145 5.423380 46 H 3.319637 3.649074 4.727896 5.433648 5.217461 47 H 4.007902 4.724302 5.633939 5.957153 5.405165 48 H 2.671984 3.194758 3.927420 4.236648 3.850503 31 32 33 34 35 31 C 0.000000 32 H 6.467255 0.000000 33 H 3.108968 4.161364 0.000000 34 H 4.434619 5.022913 4.980556 0.000000 35 H 2.827858 7.126652 4.780453 3.484034 0.000000 36 H 7.860851 8.794954 8.574648 5.230841 5.211451 37 H 9.129078 8.392471 9.261803 5.633142 6.806455 38 H 11.022878 9.122507 10.880946 7.018212 8.931571 39 H 9.437844 7.381356 9.492959 5.012896 8.081817 40 H 7.130810 6.478559 7.590190 2.756914 5.632913 41 H 3.363411 5.279517 4.251023 3.182695 4.521243 42 H 3.383811 7.969310 4.846826 6.933346 6.052372 43 H 2.132491 7.987617 4.103472 6.554138 4.562656 44 H 2.799892 5.158748 2.678207 3.644673 2.561442 45 H 4.098896 4.602189 3.784167 2.559222 3.028728 46 H 4.242265 7.414805 6.258656 2.653998 3.060110 47 H 4.428916 8.595975 6.840335 3.882246 2.514210 48 H 3.069596 7.888024 5.750222 3.754965 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316983 0.000000 38 H 4.708597 2.455995 0.000000 39 H 6.282680 4.951682 4.298160 0.000000 40 H 4.744359 4.292282 4.950942 2.470236 0.000000 41 H 8.221592 8.815417 10.100098 7.352236 5.457134 42 H 11.091004 12.233439 13.910334 11.583515 9.503167 43 H 9.723073 11.144929 13.113509 11.541504 9.239407 44 H 6.056420 7.087508 9.033005 8.286842 6.107753 45 H 4.864550 5.513187 7.319021 6.656106 4.598628 46 H 5.799077 6.885529 8.469008 6.399595 4.061909 47 H 5.351710 6.962976 8.869540 7.555338 5.164376 48 H 6.691916 8.110881 9.929666 8.105708 5.719916 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478591 5.974389 4.513725 0.000000 45 H 4.571399 7.186903 6.069419 1.770146 0.000000 46 H 3.490840 6.387381 6.050834 4.763306 4.411462 47 H 4.893555 6.870280 5.983376 4.909279 4.829055 48 H 3.557921 5.131723 4.545102 4.417889 4.744958 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299187 0.0724517 0.0654870 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4527936441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000020 -0.000027 0.000027 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2379. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2379. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2713 2648. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 4 cycles NFock= 4 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 0.000000124 0.000000781 0.000000203 2 9 0.000000463 0.000001042 0.000000617 3 9 -0.000000339 0.000000420 -0.000000099 4 8 -0.000000108 -0.000000087 0.000000078 5 7 0.000000580 0.000000315 0.000000128 6 7 0.000000733 -0.000000295 0.000000381 7 7 0.000000863 -0.000000273 0.000000502 8 7 -0.000000161 -0.000000065 0.000000064 9 7 -0.000000565 -0.000002036 -0.000001214 10 6 0.000001029 -0.000001266 0.000000349 11 6 0.000001179 -0.000000330 0.000000494 12 6 0.000000286 -0.000000382 0.000000381 13 6 0.000000142 0.000000830 -0.000000087 14 6 -0.000000300 0.000000327 0.000000307 15 6 -0.000000368 0.000000914 -0.000000007 16 6 -0.000000422 0.000000549 -0.000000017 17 6 -0.000000262 0.000000368 -0.000000003 18 6 0.000000040 -0.000000101 -0.000000486 19 6 -0.000000279 -0.000001853 -0.000000808 20 6 -0.000000192 -0.000000535 -0.000000119 21 6 -0.000000130 -0.000000723 -0.000000504 22 6 0.000000077 -0.000001129 -0.000000613 23 6 -0.000000546 -0.000001240 -0.000000733 24 6 -0.000000533 -0.000001187 -0.000000722 25 6 -0.000000366 -0.000000747 -0.000000534 26 6 -0.000000136 0.000000516 0.000000314 27 6 -0.000000101 0.000000428 -0.000000070 28 6 -0.000000191 0.000000510 0.000000362 29 6 -0.000000073 0.000001005 0.000000283 30 6 0.000000233 0.000001119 0.000000403 31 6 0.000000098 0.000000938 0.000000823 32 1 0.000000998 -0.000001030 0.000000167 33 1 0.000000880 0.000000180 0.000000670 34 1 -0.000000133 -0.000000167 -0.000000160 35 1 -0.000000092 0.000000947 0.000000321 36 1 -0.000000003 0.000000249 0.000000063 37 1 0.000000054 -0.000000472 -0.000000157 38 1 -0.000000044 -0.000001211 -0.000000516 39 1 -0.000000663 -0.000001374 -0.000000920 40 1 -0.000000593 -0.000000623 -0.000000591 41 1 -0.000000270 0.000000110 -0.000000187 42 1 -0.000000073 0.000001111 0.000000410 43 1 0.000000276 0.000001421 0.000000698 44 1 0.000000626 0.000000534 0.000000532 45 1 0.000000597 0.000000003 0.000000378 46 1 -0.000000863 0.000000529 -0.000000328 47 1 -0.000000832 0.000000973 -0.000000082 48 1 -0.000000640 0.000001004 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002036 RMS 0.000000629 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 0.000000089 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 DE= 5.00D-12 DEPred=-4.34D-11 R=-1.15D-01 Trust test=-1.15D-01 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00285 0.00313 0.00403 0.00707 Eigenvalues --- 0.00869 0.01000 0.01441 0.01483 0.01646 Eigenvalues --- 0.01818 0.01902 0.02047 0.02120 0.02125 Eigenvalues --- 0.02176 0.02188 0.02215 0.02222 0.02228 Eigenvalues --- 0.02239 0.02242 0.02260 0.02263 0.02268 Eigenvalues --- 0.02280 0.02297 0.02300 0.02332 0.02416 Eigenvalues --- 0.02506 0.02545 0.02587 0.03218 0.04365 Eigenvalues --- 0.04655 0.04954 0.05184 0.05409 0.05530 Eigenvalues --- 0.05610 0.05987 0.06738 0.06886 0.07039 Eigenvalues --- 0.07301 0.08430 0.08557 0.09529 0.12700 Eigenvalues --- 0.15179 0.15708 0.15832 0.15984 0.15990 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16017 0.16074 0.16244 0.17197 0.17338 Eigenvalues --- 0.18780 0.19376 0.20941 0.22025 0.22167 Eigenvalues --- 0.22537 0.23007 0.23250 0.23338 0.23688 Eigenvalues --- 0.24177 0.24422 0.24596 0.24830 0.24990 Eigenvalues --- 0.24997 0.25192 0.25737 0.25902 0.26355 Eigenvalues --- 0.27561 0.29166 0.29640 0.30218 0.30743 Eigenvalues --- 0.32300 0.33056 0.33995 0.34535 0.34684 Eigenvalues --- 0.34707 0.34840 0.34940 0.35098 0.35487 Eigenvalues --- 0.35532 0.35570 0.35595 0.35609 0.35687 Eigenvalues --- 0.35858 0.35936 0.36037 0.36283 0.36413 Eigenvalues --- 0.38661 0.40447 0.40612 0.42445 0.42766 Eigenvalues --- 0.43319 0.43691 0.45925 0.46096 0.46900 Eigenvalues --- 0.47019 0.47205 0.47331 0.47518 0.47940 Eigenvalues --- 0.48294 0.48647 0.49847 0.51611 0.52125 Eigenvalues --- 0.52640 0.53344 0.54014 0.55824 0.60032 Eigenvalues --- 0.64874 0.66943 1.30667 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.26349832D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33328567D-03 Quartic linear search produced a step of -0.52134. Iteration 1 RMS(Cart)= 0.00002744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 -0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 -0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 -0.00000 0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 -0.00000 0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 -0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 0.00000 0.00000 -0.00000 0.00000 2.70982 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 -0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 0.00000 2.64075 R40 2.61627 -0.00000 -0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 -0.00000 -0.00000 -0.00000 2.11318 A5 2.25996 0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 -0.00000 -0.00000 0.00000 -0.00000 1.96045 A9 2.00639 -0.00000 -0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 -0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 -0.00000 -0.00000 0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 0.00000 -0.00000 0.00000 -0.00000 1.96770 A16 1.89735 -0.00000 0.00000 -0.00000 0.00000 1.89735 A17 1.85715 -0.00000 -0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 -0.00000 0.00000 1.92679 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 0.00000 -0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 0.00000 0.00000 0.00000 0.00000 1.86985 A24 1.91185 -0.00000 -0.00000 -0.00000 -0.00000 1.91185 A25 1.91406 -0.00000 0.00000 0.00000 0.00000 1.91406 A26 1.92793 0.00000 0.00000 -0.00000 0.00000 1.92793 A27 1.94766 0.00000 0.00000 0.00000 0.00000 1.94766 A28 1.93272 -0.00000 -0.00000 -0.00000 -0.00000 1.93272 A29 1.88246 -0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90145 -0.00000 0.00000 -0.00000 0.00000 1.90145 A32 1.89019 0.00000 0.00000 -0.00000 0.00000 1.89019 A33 1.92382 0.00000 0.00000 0.00000 0.00000 1.92382 A34 1.92587 0.00000 -0.00000 0.00000 -0.00000 1.92587 A35 1.93359 -0.00000 -0.00000 0.00000 -0.00000 1.93359 A36 1.89594 -0.00000 -0.00000 -0.00000 -0.00000 1.89594 A37 1.89557 -0.00000 -0.00000 -0.00000 -0.00000 1.89557 A38 1.88809 -0.00000 -0.00000 -0.00000 -0.00000 1.88809 A39 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0.00000 0.00000 2.09320 A58 2.09440 -0.00000 -0.00000 -0.00000 -0.00000 2.09440 A59 2.09558 -0.00000 0.00000 -0.00000 0.00000 2.09558 A60 2.08963 0.00000 -0.00000 0.00000 -0.00000 2.08963 A61 2.09410 -0.00000 -0.00000 0.00000 -0.00000 2.09410 A62 2.09944 0.00000 0.00000 -0.00000 0.00000 2.09944 A63 2.10734 0.00000 -0.00000 -0.00000 -0.00000 2.10734 A64 2.08384 -0.00000 -0.00000 -0.00000 -0.00000 2.08384 A65 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A66 2.10600 0.00000 0.00000 0.00000 0.00000 2.10600 A67 2.13522 -0.00000 -0.00000 -0.00000 -0.00000 2.13522 A68 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 A69 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A70 2.09064 0.00000 0.00000 0.00000 0.00000 2.09065 A71 2.10079 -0.00000 -0.00000 -0.00000 -0.00000 2.10078 A72 2.06804 0.00000 0.00000 -0.00000 0.00000 2.06804 A73 2.07462 -0.00000 -0.00000 -0.00000 -0.00000 2.07462 A74 2.14053 0.00000 -0.00000 0.00000 0.00000 2.14053 A75 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 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0.00000 -0.00000 0.00427 D101 -3.12672 0.00000 0.00000 0.00000 0.00000 -3.12672 D102 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D103 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D104 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D105 -0.01164 -0.00000 -0.00000 -0.00000 -0.00000 -0.01164 D106 3.12677 -0.00000 -0.00000 -0.00000 -0.00000 3.12677 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 D110 -0.00036 -0.00000 -0.00000 0.00000 -0.00000 -0.00036 D111 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D112 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D113 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D116 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D120 0.00061 0.00000 0.00000 -0.00000 0.00000 0.00061 D121 3.13817 -0.00000 -0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 -0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.747468D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978053 7.926417 6.673590 2 9 0 -1.989416 10.819161 2.821706 3 9 0 2.367578 9.376288 -0.054889 4 8 0 1.084484 8.418444 4.469837 5 7 0 1.125868 11.197413 5.089305 6 7 0 2.143097 10.918417 5.935856 7 7 0 2.702420 12.622713 4.566924 8 7 0 -0.492322 7.381529 6.489977 9 7 0 3.769268 4.254720 11.990179 10 6 0 3.060282 11.796375 5.583933 11 6 0 1.480543 12.212796 4.284068 12 6 0 -0.101834 10.427946 5.115859 13 6 0 -0.055091 9.191359 4.179646 14 6 0 -1.351169 8.339217 4.373844 15 6 0 -1.368873 7.117867 3.443962 16 6 0 -1.478311 7.879553 5.803319 17 6 0 -2.193843 7.228695 8.034137 18 6 0 -0.874522 7.012765 7.765488 19 6 0 2.985380 4.722540 11.278675 20 6 0 0.121030 6.429868 8.682281 21 6 0 -0.114482 6.371371 10.060186 22 6 0 0.818193 5.810060 10.914169 23 6 0 2.013890 5.301900 10.397289 24 6 0 2.264442 5.361970 9.023822 25 6 0 1.322518 5.922457 8.178015 26 6 0 0.069756 9.649393 2.729937 27 6 0 1.178925 9.295021 1.966154 28 6 0 1.283341 9.734476 0.658321 29 6 0 0.320495 10.524935 0.057867 30 6 0 -0.791305 10.885716 0.808376 31 6 0 -0.893041 10.445738 2.114683 32 1 0 4.018734 11.847732 6.081343 33 1 0 0.825705 12.618021 3.526315 34 1 0 0.912957 7.973629 5.322937 35 1 0 -2.207702 8.974695 4.140634 36 1 0 -2.744109 7.002907 8.934748 37 1 0 -1.027588 6.782124 10.475285 38 1 0 0.628840 5.770817 11.980415 39 1 0 3.191741 4.967816 8.624688 40 1 0 1.511310 5.963676 7.112574 41 1 0 1.953984 8.677625 2.398864 42 1 0 0.440840 10.847480 -0.969072 43 1 0 -1.579813 11.502649 0.394566 44 1 0 -0.929719 11.081079 4.841289 45 1 0 -0.240085 10.104671 6.146836 46 1 0 -0.486697 6.499197 3.616872 47 1 0 -2.259813 6.513970 3.627446 48 1 0 -1.377190 7.427800 2.397707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917558 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647883 4.234222 4.799681 0.000000 5 N 5.481928 3.871702 5.596523 2.847476 0.000000 6 N 5.976830 5.175466 6.190119 3.085407 1.352495 7 N 7.665572 5.320893 5.657963 4.505887 2.188579 8 N 2.551367 5.245457 7.415751 2.764503 4.375087 9 N 9.342045 12.661565 13.163542 9.005565 10.139556 10 C 7.254338 5.838175 6.175189 4.068833 2.084555 11 C 6.630380 4.015138 5.259197 3.819487 1.343580 12 C 4.117864 2.996523 5.825857 2.421320 1.449150 13 C 4.045187 2.869730 4.882091 1.407210 2.499279 14 C 2.847101 2.994430 5.875225 2.438831 3.849270 15 C 3.697797 3.804189 5.594952 2.960217 5.057033 16 C 1.734587 4.218120 7.165869 2.938792 4.277822 17 C 1.718398 6.332667 9.531582 4.986699 5.953422 18 C 2.540047 6.338187 8.789525 4.083498 5.354884 19 C 8.187439 11.551524 12.267384 7.977054 9.148227 20 C 3.984823 7.620119 9.490338 4.756823 6.053814 21 C 4.699706 8.700218 10.839967 6.072893 7.038380 22 C 6.072311 9.922788 11.637818 6.957298 7.940231 23 C 6.758219 10.190981 11.223803 6.761016 7.982503 24 C 6.291560 9.292066 9.927154 5.610091 7.129458 25 C 4.977354 7.977259 8.988983 4.476293 6.115877 26 C 5.273536 2.370014 3.620750 2.360542 3.013031 27 C 6.427557 3.618475 2.346085 2.654380 3.657319 28 C 7.590258 4.070346 1.346305 4.037219 4.668897 29 C 7.835847 3.614009 2.350033 4.948380 5.139671 30 C 6.923876 2.343800 3.605848 4.797116 4.700965 31 C 5.610515 1.356969 4.059852 3.683378 3.672790 32 H 8.042543 6.912385 6.818188 4.792368 3.126616 33 H 6.810658 3.414275 5.070624 4.312035 2.133346 34 H 4.119035 4.772523 5.744944 0.977272 3.239243 35 H 2.847489 2.277998 6.220681 3.355037 4.117419 36 H 2.453658 7.245870 10.610176 6.049570 6.881716 37 H 4.423415 8.706322 11.364039 6.572959 7.289782 38 H 6.768950 10.780677 12.683500 7.976611 8.785350 39 H 7.115226 9.734332 9.769796 5.797426 7.454839 40 H 4.919292 7.364942 7.984462 3.632097 5.624427 41 H 6.569823 4.507258 2.584588 2.261003 3.778039 42 H 8.867452 4.502992 2.590841 5.991345 6.107016 43 H 7.360071 2.554592 4.506142 5.763561 5.427196 44 H 4.183885 2.295707 6.144187 3.359258 2.073761 45 H 3.538181 3.824545 6.766966 2.722163 2.044085 46 H 4.193726 4.642472 5.468671 2.622912 5.180894 47 H 3.433637 4.388280 6.570023 3.939666 5.961082 48 H 4.592881 3.472165 4.882123 3.366740 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445454 6.432302 0.000000 9 N 9.148995 11.236822 7.628256 0.000000 10 C 1.317531 1.358383 5.738708 9.920646 0.000000 11 C 2.200636 1.319478 5.665631 11.311648 2.087733 12 C 2.439810 3.603078 3.364720 10.017506 3.477164 13 C 3.301369 4.419054 2.967202 10.000027 4.296938 14 C 4.615415 5.900610 2.476451 10.045425 5.733860 15 C 5.743488 6.938285 3.180577 10.374774 6.788617 16 C 4.729362 6.442418 1.300655 8.885591 5.999038 17 C 6.068434 8.067861 2.302816 7.749418 7.380585 18 C 5.263810 7.382197 1.381663 6.857085 6.566946 19 C 8.224600 10.370168 6.488163 1.157399 9.081566 20 C 5.637259 7.870900 2.467399 5.383595 6.858452 21 C 6.540825 8.785791 3.729553 4.825826 7.716646 22 C 7.254949 9.500003 4.874468 3.505100 8.323121 23 C 7.174005 9.384111 5.086555 2.591376 8.151168 24 C 6.358016 8.530777 4.254261 3.505677 7.339467 25 C 5.537169 7.735472 2.876109 4.827062 6.652217 26 C 4.023317 4.375622 4.426855 11.337591 4.658118 27 C 4.395859 4.489830 5.188400 11.515015 4.783785 28 C 5.476611 5.062892 6.534336 12.830376 5.627663 29 C 6.166641 5.514148 7.205117 13.913651 6.297650 30 C 5.907863 5.417560 6.682015 13.776852 6.202416 31 C 4.903358 4.866215 5.356599 12.553535 5.430348 32 H 2.098287 2.150987 6.361099 9.624469 1.081058 33 H 3.229561 2.145914 6.159654 12.257502 3.146780 34 H 3.249722 5.038622 1.920254 8.151129 4.392324 35 H 5.092183 6.131806 3.316643 10.936987 6.147897 36 H 6.943296 8.962408 3.345266 7.701445 8.239918 37 H 6.911482 9.106819 4.065522 5.629609 8.110408 38 H 8.082541 10.305729 5.830635 3.487252 9.117799 39 H 6.613556 8.677691 4.894416 3.488348 7.476141 40 H 5.131597 7.227852 2.532286 5.640029 6.225467 41 H 4.191327 4.563372 4.939786 10.716840 4.592947 42 H 7.112013 6.238064 8.277742 14.915934 7.120656 43 H 6.701290 6.082815 7.437762 14.683439 6.967516 44 H 3.265997 3.955293 4.073838 10.944692 4.121077 45 H 2.527104 4.182701 2.756242 9.189205 3.751152 46 H 5.641189 6.969255 3.005541 9.657286 6.671618 47 H 6.641802 7.926103 3.474301 10.554114 7.748229 48 H 6.090594 6.952398 4.187101 11.338871 6.994830 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390894 1.551717 0.000000 14 C 4.799090 2.544447 1.563226 0.000000 15 C 5.897733 3.918833 2.562542 1.535151 0.000000 16 C 5.462595 2.976844 2.526401 1.506936 2.481674 17 C 7.239157 4.809164 4.825289 3.916773 4.665037 18 C 6.686325 4.391018 4.275044 3.672862 4.350979 19 C 10.358234 8.947785 8.922501 8.919793 9.277922 20 C 7.391537 5.362244 5.284938 4.937168 5.489367 21 C 8.368386 6.395492 6.522009 6.142988 6.775335 22 C 9.240778 7.469385 7.586146 7.340206 7.892884 23 C 9.242101 7.658077 7.620214 7.538622 7.942896 24 C 8.367413 6.821697 6.596249 6.599920 6.886145 25 C 7.399741 5.630720 5.345136 5.240330 5.575289 26 C 3.313107 2.515593 1.525463 2.537325 2.998018 27 C 3.738597 3.583923 2.536354 3.621037 3.662676 28 C 4.396248 4.719031 3.806062 4.763665 4.651954 29 C 4.696313 5.076519 4.348397 5.118542 5.091926 30 C 4.359228 4.386267 3.844259 4.417088 4.634284 31 C 3.669145 3.103769 2.557283 3.122677 3.614985 32 H 3.131435 4.463971 5.221956 6.637853 7.638960 33 H 1.080374 2.860666 3.597868 4.874961 5.922386 34 H 4.401357 2.663898 1.930569 2.482076 3.077276 35 H 4.910094 2.738189 2.163838 1.091726 2.153322 36 H 8.162074 5.770305 5.884822 4.952560 5.661556 37 H 8.608954 6.547708 6.810670 6.305302 7.047602 38 H 10.072649 8.327357 8.545166 8.269042 8.869974 39 H 8.617361 7.278223 6.938200 7.076302 7.229235 40 H 6.859512 5.149642 4.633963 4.619267 4.804823 41 H 4.034300 3.830414 2.733403 3.865114 3.816602 42 H 5.526350 6.123470 5.431204 6.168421 6.054745 43 H 4.999831 5.062610 4.689741 5.088637 5.345056 44 H 2.720412 1.089663 2.184899 2.813170 4.225213 45 H 3.297675 1.089281 2.176740 2.737670 4.183382 46 H 6.079507 4.222577 2.784015 2.169331 1.091277 47 H 6.848214 4.710781 3.511999 2.171237 1.091848 48 H 5.883977 4.244498 2.834325 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605466 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717579 3.027147 2.500937 3.716518 1.399110 22 C 5.973066 4.402212 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933603 3.763194 2.452139 2.418940 25 C 4.161015 3.753898 2.487154 3.717392 1.398328 26 C 3.869693 6.254454 5.761965 10.288618 6.767450 27 C 4.877324 7.243320 6.561830 10.530618 7.377981 28 C 6.126864 8.530675 7.910493 11.866270 8.755303 29 C 6.576014 8.989326 8.553994 12.910303 9.549339 30 C 5.870132 8.219036 7.962919 12.723021 9.093148 31 C 4.531432 6.861588 6.611901 11.479368 7.764592 32 H 6.785371 7.984048 7.082175 8.879664 7.163116 33 H 5.739889 7.647416 7.230508 11.273948 8.085406 34 H 2.440857 4.190196 3.175594 7.094740 3.780944 35 H 2.120347 4.267093 4.331986 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820245 2.742039 2.723898 4.581619 2.158302 38 H 6.858817 5.066168 4.644152 2.672938 3.401457 39 H 6.184474 5.870676 4.631904 2.673274 3.401496 40 H 3.784517 4.022152 2.686834 4.590174 2.148067 41 H 4.899784 7.145640 6.290696 9.775352 6.920510 42 H 7.639176 10.054597 9.629524 13.928276 10.619142 43 H 6.510894 8.775350 8.659502 13.611565 9.864695 44 H 3.387658 5.160732 5.010505 9.858953 6.122995 45 H 2.569506 3.956048 3.547171 8.105969 4.479181 46 H 2.769338 4.791529 4.198235 8.597387 5.102207 47 H 2.685141 4.464764 4.392177 9.447887 5.588099 48 H 3.436932 5.698764 5.407218 10.257780 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031931 9.070958 9.025998 7.925379 6.718707 27 C 8.702527 9.609477 9.366228 8.152172 7.069797 28 C 10.082631 10.990897 10.725154 9.490152 8.430826 29 C 10.839173 11.846393 11.706893 10.527274 9.387420 30 C 10.316656 11.422777 11.445322 10.360643 9.133114 31 C 8.963126 10.092016 10.174030 9.140601 7.882434 32 H 7.931279 8.369776 8.092880 7.334905 6.839188 33 H 9.088237 10.046331 10.106815 9.216443 8.167969 34 H 5.105329 5.995989 5.839456 4.726925 3.539282 35 H 6.797055 8.065466 8.393867 7.543035 6.170823 36 H 2.929229 4.246291 5.260324 5.271260 4.275215 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263970 9.056675 8.681815 7.414851 6.433373 42 H 11.915890 12.912374 12.744493 11.544447 10.426044 43 H 11.040897 12.199100 12.305221 11.267222 10.007205 44 H 7.076923 8.229138 8.540076 7.772030 6.543523 45 H 5.409955 6.503161 6.798042 6.086289 4.904929 46 H 6.455322 7.445011 7.325334 6.172290 4.940639 47 H 6.782545 7.941407 8.097187 7.135605 5.821569 48 H 7.837350 8.942422 8.944954 7.838019 6.554880 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626637 5.613878 6.430971 7.190899 7.201815 33 H 3.165190 3.687980 4.092634 4.082448 3.605939 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762625 4.037352 4.989103 5.046187 4.094157 36 H 7.308994 8.318971 9.601097 10.029730 9.215616 37 H 8.331615 9.142683 10.508546 11.151168 10.504496 38 H 10.046257 10.630524 12.013691 12.839154 12.369053 39 H 8.149358 8.192203 9.477659 10.607358 10.582104 40 H 5.905091 6.139542 7.478522 8.484811 8.322946 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739795 3.987829 4.920182 4.975284 4.040014 45 H 3.460993 4.488566 5.708035 6.129144 5.423378 46 H 3.319643 3.649082 4.727905 5.433658 5.217470 47 H 4.007904 4.724305 5.633942 5.957157 5.405168 48 H 2.671986 3.194758 3.927422 4.236653 3.850509 31 32 33 34 35 31 C 0.000000 32 H 6.467265 0.000000 33 H 3.108956 4.161364 0.000000 34 H 4.434619 5.022918 4.980546 0.000000 35 H 2.827857 7.126654 4.780457 3.484033 0.000000 36 H 7.860840 8.794901 8.574626 5.230832 5.211450 37 H 9.129065 8.392406 9.261780 5.633124 6.806456 38 H 11.022871 9.122463 10.880936 7.018199 8.931572 39 H 9.437861 7.381447 9.493006 5.012915 8.081819 40 H 7.130827 6.478636 7.590232 2.756944 5.632913 41 H 3.363411 5.279529 4.250987 3.182695 4.521243 42 H 3.383811 7.969327 4.846797 6.933346 6.052370 43 H 2.132492 7.987631 4.103465 6.554138 4.562655 44 H 2.799889 5.158748 2.678220 3.644679 2.561447 45 H 4.098894 4.602184 3.784173 2.559230 3.028730 46 H 4.242272 7.414807 6.258643 2.653986 3.060111 47 H 4.428918 8.595975 6.840328 3.882237 2.514209 48 H 3.069601 7.888028 5.750209 3.754954 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316990 0.000000 38 H 4.708601 2.455996 0.000000 39 H 6.282677 4.951682 4.298159 0.000000 40 H 4.744355 4.292282 4.950942 2.470237 0.000000 41 H 8.221589 8.815399 10.100082 7.352251 5.457155 42 H 11.091000 12.233425 13.910322 11.583528 9.503181 43 H 9.723064 11.144918 13.113503 11.541519 9.239421 44 H 6.056393 7.087489 9.033002 8.286888 6.107796 45 H 4.864517 5.513161 7.319014 6.656159 4.598682 46 H 5.799089 6.885524 8.468992 6.399551 4.061865 47 H 5.351734 6.962986 8.869537 7.555293 5.164330 48 H 6.691928 8.110881 9.929655 8.105673 5.719883 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478590 5.974386 4.513722 0.000000 45 H 4.571399 7.186902 6.069417 1.770147 0.000000 46 H 3.490847 6.387391 6.050842 4.763308 4.411460 47 H 4.893557 6.870284 5.983380 4.909282 4.829054 48 H 3.557919 5.131729 4.545110 4.417892 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724516 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4532047122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40162.chk" B after Tr= 0.000028 -0.000015 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= -0.000015 0.000014 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1103 308. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2918 2432. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 1 cycles NFock= 1 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 0.000000160 0.000000796 0.000000267 2 9 0.000000333 0.000001102 0.000000656 3 9 -0.000000392 0.000000413 -0.000000043 4 8 -0.000000115 0.000000070 -0.000000065 5 7 0.000000762 -0.000000238 0.000000315 6 7 0.000000854 -0.000000676 0.000000149 7 7 0.000000833 -0.000000436 0.000000497 8 7 -0.000000136 -0.000000182 -0.000000209 9 7 -0.000000600 -0.000002158 -0.000001193 10 6 0.000000861 -0.000000673 0.000000350 11 6 0.000000978 -0.000000024 0.000000526 12 6 0.000000439 0.000000154 0.000000400 13 6 0.000000032 0.000000280 0.000000128 14 6 -0.000000205 0.000000623 0.000000169 15 6 -0.000000526 0.000000834 -0.000000024 16 6 -0.000000372 0.000000624 0.000000004 17 6 -0.000000130 0.000000315 0.000000055 18 6 -0.000000203 -0.000000091 -0.000000026 19 6 -0.000000167 -0.000001829 -0.000000744 20 6 -0.000000203 -0.000000507 -0.000000336 21 6 -0.000000115 -0.000000659 -0.000000334 22 6 -0.000000315 -0.000001087 -0.000000507 23 6 -0.000000409 -0.000001324 -0.000000832 24 6 -0.000000454 -0.000001158 -0.000000851 25 6 -0.000000440 -0.000000697 -0.000000578 26 6 0.000000029 0.000000602 0.000000238 27 6 -0.000000173 0.000000434 0.000000091 28 6 -0.000000109 0.000000574 0.000000050 29 6 -0.000000060 0.000000907 0.000000352 30 6 0.000000097 0.000001093 0.000000555 31 6 0.000000207 0.000000929 0.000000449 32 1 0.000000981 -0.000001109 0.000000190 33 1 0.000000900 0.000000178 0.000000688 34 1 -0.000000170 -0.000000168 -0.000000170 35 1 -0.000000013 0.000000890 0.000000322 36 1 -0.000000037 0.000000249 0.000000048 37 1 0.000000079 -0.000000518 -0.000000166 38 1 -0.000000060 -0.000001264 -0.000000497 39 1 -0.000000624 -0.000001344 -0.000000925 40 1 -0.000000523 -0.000000593 -0.000000578 41 1 -0.000000268 0.000000103 -0.000000135 42 1 -0.000000055 0.000001084 0.000000383 43 1 0.000000277 0.000001399 0.000000718 44 1 0.000000630 0.000000470 0.000000599 45 1 0.000000532 0.000000029 0.000000358 46 1 -0.000000755 0.000000566 -0.000000240 47 1 -0.000000745 0.000001023 -0.000000087 48 1 -0.000000610 0.000000993 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002158 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000496 RMS 0.000000123 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 36 DE= -6.37D-12 DEPred=-3.75D-11 R= 1.70D-01 Trust test= 1.70D-01 RLast= 9.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00170 0.00296 0.00396 0.00418 0.00728 Eigenvalues --- 0.00886 0.00999 0.01405 0.01481 0.01640 Eigenvalues --- 0.01821 0.01923 0.02046 0.02124 0.02126 Eigenvalues --- 0.02177 0.02189 0.02218 0.02222 0.02228 Eigenvalues --- 0.02239 0.02243 0.02258 0.02263 0.02271 Eigenvalues --- 0.02279 0.02298 0.02300 0.02333 0.02422 Eigenvalues --- 0.02503 0.02565 0.02673 0.03219 0.04390 Eigenvalues --- 0.04657 0.04963 0.05175 0.05386 0.05529 Eigenvalues --- 0.05607 0.05989 0.06726 0.06833 0.07056 Eigenvalues --- 0.07342 0.08448 0.08551 0.09516 0.12611 Eigenvalues --- 0.14992 0.15758 0.15807 0.15984 0.15990 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16020 0.16068 0.16245 0.17181 0.17360 Eigenvalues --- 0.18766 0.19393 0.20730 0.22031 0.22230 Eigenvalues --- 0.22658 0.23010 0.23297 0.23379 0.23756 Eigenvalues --- 0.24179 0.24495 0.24566 0.24843 0.24996 Eigenvalues --- 0.25004 0.25186 0.25733 0.25902 0.26383 Eigenvalues --- 0.27534 0.29191 0.29604 0.30240 0.30788 Eigenvalues --- 0.32360 0.33062 0.34016 0.34530 0.34682 Eigenvalues --- 0.34709 0.34835 0.34949 0.35098 0.35485 Eigenvalues --- 0.35532 0.35569 0.35595 0.35610 0.35689 Eigenvalues --- 0.35856 0.35935 0.36038 0.36287 0.36418 Eigenvalues --- 0.38757 0.40416 0.40552 0.42422 0.42762 Eigenvalues --- 0.43335 0.43654 0.45963 0.46095 0.46826 Eigenvalues --- 0.47020 0.47178 0.47303 0.47529 0.47890 Eigenvalues --- 0.48304 0.48645 0.49740 0.51526 0.52143 Eigenvalues --- 0.52646 0.53258 0.54012 0.55849 0.60018 Eigenvalues --- 0.64951 0.66957 1.30705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.30756199D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48787 0.51213 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 -0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 -0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 -0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 -0.00000 0.00000 -0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 -0.00000 0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 -0.00000 0.00000 2.48977 R11 2.56697 0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 -0.00000 0.00000 0.00000 2.45788 R14 2.61096 0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 0.00000 2.18717 R16 2.04290 0.00000 -0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 -0.00000 0.00000 2.93232 R19 2.05916 0.00000 -0.00000 0.00000 -0.00000 2.05916 R20 2.05844 0.00000 -0.00000 0.00000 0.00000 2.05844 R21 2.95407 -0.00000 -0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 -0.00000 0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 -0.00000 0.00000 0.00000 2.78464 R32 2.70982 0.00000 -0.00000 0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 -0.00000 0.00000 2.64393 R34 2.64246 0.00000 -0.00000 0.00000 0.00000 2.64246 R35 2.61455 0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 -0.00000 0.00000 2.64230 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R40 2.61627 0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63154 -0.00000 -0.00000 0.00000 -0.00000 2.63154 R44 2.63187 -0.00000 0.00000 -0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 -0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 -0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 0.00000 -0.00000 0.00000 0.00000 1.86281 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 -0.00000 -0.00000 0.00000 -0.00000 2.25996 A6 1.79151 -0.00000 -0.00000 0.00000 -0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 -0.00000 0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 0.00000 0.00000 -0.00000 0.00000 2.00639 A10 2.12462 0.00000 -0.00000 0.00000 -0.00000 2.12462 A11 2.15215 -0.00000 0.00000 -0.00000 0.00000 2.15215 A12 1.92917 0.00000 -0.00000 0.00000 0.00000 1.92917 A13 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89735 -0.00000 -0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 -0.00000 0.00000 -0.00000 0.00000 1.85714 A18 1.92679 -0.00000 -0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 0.00000 -0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 0.00000 -0.00000 0.00000 1.91525 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86985 -0.00000 -0.00000 0.00000 0.00000 1.86985 A24 1.91185 -0.00000 0.00000 -0.00000 -0.00000 1.91185 A25 1.91406 0.00000 -0.00000 0.00000 0.00000 1.91406 A26 1.92793 -0.00000 -0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 0.00000 -0.00000 -0.00000 -0.00000 1.94766 A28 1.93272 0.00000 0.00000 -0.00000 -0.00000 1.93272 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 0.00000 0.00000 1.90809 A31 1.90145 0.00000 -0.00000 0.00000 0.00000 1.90145 A32 1.89019 -0.00000 -0.00000 0.00000 0.00000 1.89020 A33 1.92382 -0.00000 -0.00000 0.00000 -0.00000 1.92382 A34 1.92587 0.00000 0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 0.00000 0.00000 -0.00000 0.00000 1.93359 A36 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A37 1.89557 0.00000 0.00000 -0.00000 -0.00000 1.89557 A38 1.88809 -0.00000 0.00000 0.00000 0.00000 1.88809 A39 1.98331 -0.00000 -0.00000 0.00000 0.00000 1.98331 A40 2.14199 -0.00000 -0.00000 0.00000 0.00000 2.14199 A41 2.15752 0.00000 0.00000 -0.00000 -0.00000 2.15752 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10941 -0.00000 -0.00000 0.00000 -0.00000 2.10941 A44 2.24536 -0.00000 0.00000 -0.00000 0.00000 2.24536 A45 1.99024 -0.00000 -0.00000 0.00000 0.00000 1.99024 A46 2.08638 0.00000 0.00000 -0.00000 -0.00000 2.08638 A47 2.20649 -0.00000 -0.00000 -0.00000 -0.00000 2.20649 A48 2.11244 0.00000 -0.00000 0.00000 0.00000 2.11244 A49 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A50 2.07672 0.00000 -0.00000 0.00000 0.00000 2.07672 A51 2.10757 0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09802 0.00000 0.00000 0.00000 0.00000 2.09802 A53 2.07746 -0.00000 -0.00000 0.00000 0.00000 2.07746 A54 2.08948 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00022 D116 -3.14143 0.00000 -0.00000 0.00000 0.00000 -3.14143 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D120 0.00061 0.00000 -0.00000 -0.00000 -0.00000 0.00061 D121 3.13817 0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 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 0.000028 0.000004 NO Predicted change in Energy=-5.031231D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978037 7.926458 6.673606 2 9 0 -1.989417 10.819148 2.821697 3 9 0 2.367590 9.376284 -0.054884 4 8 0 1.084494 8.418457 4.469847 5 7 0 1.125857 11.197436 5.089294 6 7 0 2.143096 10.918454 5.935837 7 7 0 2.702383 12.622763 4.566908 8 7 0 -0.492317 7.381527 6.489982 9 7 0 3.769243 4.254646 11.990166 10 6 0 3.060264 11.796428 5.583913 11 6 0 1.480511 12.212828 4.284058 12 6 0 -0.101836 10.427956 5.115856 13 6 0 -0.055084 9.191365 4.179650 14 6 0 -1.351159 8.339218 4.373848 15 6 0 -1.368853 7.117860 3.443975 16 6 0 -1.478303 7.879563 5.803326 17 6 0 -2.193831 7.228733 8.034154 18 6 0 -0.874516 7.012778 7.765497 19 6 0 2.985361 4.722483 11.278667 20 6 0 0.121032 6.429865 8.682286 21 6 0 -0.114475 6.371375 10.060192 22 6 0 0.818194 5.810046 10.914171 23 6 0 2.013879 5.301862 10.397285 24 6 0 2.264425 5.361927 9.023817 25 6 0 1.322507 5.922432 8.178014 26 6 0 0.069763 9.649392 2.729938 27 6 0 1.178935 9.295022 1.966159 28 6 0 1.283350 9.734469 0.658323 29 6 0 0.320498 10.524918 0.057863 30 6 0 -0.791305 10.885696 0.808367 31 6 0 -0.893039 10.445726 2.114678 32 1 0 4.018719 11.847798 6.081318 33 1 0 0.825662 12.618045 3.526310 34 1 0 0.912965 7.973639 5.322945 35 1 0 -2.207693 8.974689 4.140630 36 1 0 -2.744095 7.002959 8.934769 37 1 0 -1.027571 6.782144 10.475295 38 1 0 0.628846 5.770807 11.980418 39 1 0 3.191714 4.967755 8.624678 40 1 0 1.511294 5.963645 7.112572 41 1 0 1.953998 8.677634 2.398874 42 1 0 0.440843 10.847456 -0.969078 43 1 0 -1.579816 11.502621 0.394552 44 1 0 -0.929729 11.081078 4.841286 45 1 0 -0.240080 10.104684 6.146835 46 1 0 -0.486674 6.499196 3.616893 47 1 0 -2.259789 6.513960 3.627460 48 1 0 -1.377167 7.427785 2.397718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917543 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647879 4.234222 4.799682 0.000000 5 N 5.481906 3.871696 5.596522 2.847482 0.000000 6 N 5.976817 5.175461 6.190107 3.085409 1.352495 7 N 7.665548 5.320881 5.657974 4.505904 2.188579 8 N 2.551367 5.245460 7.415752 2.764507 4.375108 9 N 9.342044 12.661582 13.163549 9.005576 10.139618 10 C 7.254321 5.838166 6.175186 4.068845 2.084555 11 C 6.630352 4.015127 5.259211 3.819503 1.343580 12 C 4.117840 2.996524 5.825858 2.421320 1.449150 13 C 4.045177 2.869731 4.882091 1.407210 2.499280 14 C 2.847102 2.994428 5.875224 2.438831 3.849271 15 C 3.697813 3.804190 5.594952 2.960215 5.057034 16 C 1.734586 4.218117 7.165869 2.938792 4.277823 17 C 1.718397 6.332659 9.531582 4.986696 5.953413 18 C 2.540047 6.338187 8.789525 4.083499 5.354897 19 C 8.187439 11.551539 12.267390 7.977064 9.148284 20 C 3.984823 7.620125 9.490339 4.756827 6.053842 21 C 4.699706 8.700224 10.839966 6.072893 7.038403 22 C 6.072311 9.922797 11.637819 6.957301 7.940265 23 C 6.758219 10.190994 11.223807 6.761024 7.982553 24 C 6.291559 9.292078 9.927160 5.610103 7.129514 25 C 4.977353 7.977268 8.988988 4.476304 6.115925 26 C 5.273529 2.370014 3.620750 2.360543 3.013028 27 C 6.427554 3.618475 2.346085 2.654381 3.657318 28 C 7.590254 4.070346 1.346305 4.037220 4.668895 29 C 7.835840 3.614009 2.350033 4.948380 5.139668 30 C 6.923866 2.343800 3.605848 4.797116 4.700960 31 C 5.610504 1.356969 4.059852 3.683378 3.672786 32 H 8.042531 6.912376 6.818180 4.792379 3.126616 33 H 6.810623 3.414261 5.070651 4.312052 2.133346 34 H 4.119030 4.772523 5.744944 0.977272 3.239257 35 H 2.847488 2.277994 6.220677 3.355037 4.117417 36 H 2.453658 7.245860 10.610176 6.049566 6.881703 37 H 4.423416 8.706326 11.364037 6.572956 7.289791 38 H 6.768950 10.780687 12.683500 7.976612 8.785381 39 H 7.115225 9.734346 9.769805 5.797443 7.454907 40 H 4.919291 7.364950 7.984470 3.632115 5.624481 41 H 6.569822 4.507258 2.584588 2.261004 3.778039 42 H 8.867446 4.502992 2.590840 5.991346 6.107013 43 H 7.360060 2.554592 4.506142 5.763561 5.427191 44 H 4.183849 2.295710 6.144193 3.359258 2.073760 45 H 3.538158 3.824549 6.766966 2.722159 2.044086 46 H 4.193741 4.642473 5.468674 2.622911 5.180896 47 H 3.433663 4.388280 6.570022 3.939664 5.961083 48 H 4.592895 3.472168 4.882120 3.366738 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445484 6.432330 0.000000 9 N 9.149075 11.236918 7.628257 0.000000 10 C 1.317531 1.358383 5.738740 9.920746 0.000000 11 C 2.200636 1.319478 5.665653 11.311722 2.087733 12 C 2.439811 3.603078 3.364732 10.017541 3.477164 13 C 3.301368 4.419060 2.967207 10.000042 4.296942 14 C 4.615419 5.900613 2.476449 10.045424 5.733866 15 C 5.743490 6.938292 3.180564 10.374748 6.788623 16 C 4.729371 6.442423 1.300655 8.885592 5.999047 17 C 6.068435 8.067854 2.302817 7.749417 7.380585 18 C 5.263833 7.382215 1.381662 6.857085 6.566971 19 C 8.224675 10.370255 6.488163 1.157399 9.081659 20 C 5.637300 7.870940 2.467399 5.383595 6.858499 21 C 6.540860 8.785824 3.729554 4.825826 7.716686 22 C 7.254998 9.500054 4.874468 3.505100 8.323178 23 C 7.174073 9.384185 5.086555 2.591376 8.151249 24 C 6.358092 8.530861 4.254260 3.505678 7.339558 25 C 5.537234 7.735540 2.876109 4.827062 6.652293 26 C 4.023309 4.375624 4.426858 11.337604 4.658115 27 C 4.395849 4.489838 5.188402 11.515025 4.783782 28 C 5.476600 5.062898 6.534338 12.830386 5.627658 29 C 6.166630 5.514148 7.205118 13.913663 6.297641 30 C 5.907854 5.417554 6.682016 13.776866 6.202407 31 C 4.903351 4.866208 5.356601 12.553550 5.430340 32 H 2.098286 2.150987 6.361134 9.624588 1.081058 33 H 3.229561 2.145914 6.159670 12.257567 3.146780 34 H 3.249738 5.038647 1.920257 8.151139 4.392347 35 H 5.092186 6.131803 3.316645 10.936992 6.147898 36 H 6.943293 8.962395 3.345266 7.701444 8.239913 37 H 6.911502 9.106833 4.065523 5.629609 8.110429 38 H 8.082585 10.305774 5.830636 3.487252 9.117850 39 H 6.613644 8.677793 4.894416 3.488348 7.476250 40 H 5.131667 7.227928 2.532284 5.640029 6.225549 41 H 4.191318 4.563387 4.939788 10.716847 4.592948 42 H 7.112002 6.238063 8.277743 14.915944 7.120647 43 H 6.701281 6.082804 7.437764 14.683454 6.967505 44 H 3.265998 3.955289 4.073844 10.944725 4.121076 45 H 2.527107 4.182700 2.756257 9.189240 3.751154 46 H 5.641191 6.969267 3.005524 9.657252 6.671627 47 H 6.641805 7.926109 3.474286 10.554079 7.748235 48 H 6.090592 6.952403 4.187090 11.338845 6.994832 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390899 1.551717 0.000000 14 C 4.799091 2.544447 1.563226 0.000000 15 C 5.897738 3.918832 2.562542 1.535151 0.000000 16 C 5.462595 2.976841 2.526401 1.506936 2.481674 17 C 7.239145 4.809151 4.825284 3.916773 4.665042 18 C 6.686336 4.391021 4.275045 3.672862 4.350972 19 C 10.358301 8.947817 8.922514 8.919792 9.277898 20 C 7.391567 5.362259 5.284944 4.937166 5.489353 21 C 8.368410 6.395503 6.522013 6.142988 6.775325 22 C 9.240816 7.469404 7.586152 7.340206 7.892868 23 C 9.242158 7.658105 7.620225 7.538621 7.942874 24 C 8.367478 6.821730 6.596262 6.599918 6.886119 25 C 7.399794 5.630747 5.345148 5.240327 5.575266 26 C 3.313111 2.515594 1.525464 2.537325 2.998019 27 C 3.738609 3.583924 2.536354 3.621037 3.662676 28 C 4.396259 4.719033 3.806062 4.763664 4.651954 29 C 4.696318 5.076521 4.348397 5.118540 5.091926 30 C 4.359226 4.386269 3.844259 4.417086 4.634283 31 C 3.669142 3.103770 2.557284 3.122676 3.614986 32 H 3.131435 4.463971 5.221959 6.637859 7.638967 33 H 1.080374 2.860664 3.597875 4.874960 5.922390 34 H 4.401377 2.663902 1.930570 2.482073 3.077267 35 H 4.910089 2.738190 2.163838 1.091726 2.153322 36 H 8.162055 5.770288 5.884816 4.952560 5.661564 37 H 8.608962 6.547710 6.810670 6.305303 7.047598 38 H 10.072683 8.327373 8.545172 8.269042 8.869961 39 H 8.617441 7.278262 6.938217 7.076299 7.229204 40 H 6.859572 5.149673 4.633978 4.619263 4.804795 41 H 4.034316 3.830414 2.733403 3.865114 3.816604 42 H 5.526354 6.123472 5.431204 6.168419 6.054744 43 H 4.999825 5.062612 4.689741 5.088634 5.345055 44 H 2.720408 1.089663 2.184899 2.813166 4.225210 45 H 3.297673 1.089281 2.176739 2.737672 4.183383 46 H 6.079516 4.222575 2.784014 2.169331 1.091277 47 H 6.848217 4.710780 3.511999 2.171237 1.091848 48 H 5.883982 4.244499 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605466 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451992 2.418992 23 C 6.320153 5.196349 4.265720 1.433977 2.792219 24 C 5.542388 4.933603 3.763193 2.452139 2.418940 25 C 4.161015 3.753898 2.487154 3.717392 1.398328 26 C 3.869692 6.254451 5.761966 10.288630 6.767454 27 C 4.877324 7.243319 6.561831 10.530626 7.377984 28 C 6.126864 8.530673 7.910494 11.866278 8.755306 29 C 6.576012 8.989322 8.553994 12.910313 9.549342 30 C 5.870130 8.219030 7.962919 12.723033 9.093151 31 C 4.531430 6.861582 6.611901 11.479381 7.764597 32 H 6.785383 7.984053 7.082205 8.879774 7.163170 33 H 5.739884 7.647397 7.230514 11.274006 8.085429 34 H 2.440856 4.190193 3.175595 7.094749 3.780948 35 H 2.120347 4.267093 4.331988 9.797991 5.703133 36 H 3.489498 1.079292 2.205135 6.597052 2.932769 37 H 4.820247 2.742038 2.723899 4.581619 2.158302 38 H 6.858818 5.066167 4.644152 2.672939 3.401457 39 H 6.184473 5.870675 4.631904 2.673274 3.401496 40 H 3.784515 4.022152 2.686834 4.590174 2.148067 41 H 4.899785 7.145640 6.290697 9.775359 6.920513 42 H 7.639173 10.054594 9.629524 13.928285 10.619144 43 H 6.510890 8.775343 8.659501 13.611578 9.864698 44 H 3.387647 5.160710 5.010502 9.858982 6.123003 45 H 2.569505 3.956034 3.547176 8.106001 4.479197 46 H 2.769338 4.791534 4.198226 8.597354 5.102187 47 H 2.685142 4.464773 4.392169 9.447854 5.588081 48 H 3.436932 5.698770 5.407212 10.257756 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031934 9.070964 9.026008 7.925390 6.718716 27 C 8.702528 9.609480 9.366235 8.152182 7.069804 28 C 10.082632 10.990900 10.725161 9.490159 8.430832 29 C 10.839175 11.846398 11.706900 10.527282 9.387426 30 C 10.316659 11.422783 11.445332 10.360653 9.133121 31 C 8.963130 10.092023 10.174040 9.140612 7.882442 32 H 7.931327 8.369843 8.092975 7.335010 6.839274 33 H 9.088254 10.046362 10.106863 9.216500 8.168014 34 H 5.105330 5.995992 5.839464 4.726938 3.539294 35 H 6.797060 8.065470 8.393871 7.543037 6.170824 36 H 2.929228 4.246290 5.260323 5.271260 4.275216 37 H 1.083876 2.131768 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263970 9.056676 8.681820 7.414860 6.433380 42 H 11.915892 12.912378 12.744500 11.544455 10.426049 43 H 11.040901 12.199108 12.305231 11.267232 10.007211 44 H 7.076929 8.229152 8.540099 7.772057 6.543543 45 H 5.409966 6.503180 6.798070 6.086322 4.904957 46 H 6.455305 7.444989 7.325305 6.172256 4.940609 47 H 6.782532 7.941387 8.097157 7.135570 5.821537 48 H 7.837340 8.942408 8.944933 7.837994 6.554858 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626632 5.613873 6.430962 7.190887 7.201804 33 H 3.165200 3.688001 4.092657 4.082463 3.605944 34 H 3.200441 3.617293 4.999641 5.880572 5.636136 35 H 2.762623 4.037350 4.989099 5.046182 4.094152 36 H 7.308989 8.318969 9.601095 10.029725 9.215609 37 H 8.331615 9.142681 10.508545 11.151168 10.504497 38 H 10.046262 10.630526 12.013694 12.839158 12.369060 39 H 8.149372 8.192216 9.477670 10.607368 10.582116 40 H 5.905102 6.139553 7.478530 8.484817 8.322953 41 H 2.145753 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739799 3.987834 4.920188 4.975291 4.040021 45 H 3.460994 4.488565 5.708035 6.129146 5.423382 46 H 3.319646 3.649085 4.727908 5.433660 5.217471 47 H 4.007904 4.724305 5.633941 5.957155 5.405166 48 H 2.671987 3.194757 3.927421 4.236652 3.850509 31 32 33 34 35 31 C 0.000000 32 H 6.467256 0.000000 33 H 3.108956 4.161364 0.000000 34 H 4.434618 5.022942 4.980565 0.000000 35 H 2.827852 7.126656 4.780447 3.484032 0.000000 36 H 7.860833 8.794902 8.574601 5.230830 5.211450 37 H 9.129066 8.392433 9.261782 5.633121 6.806462 38 H 11.022878 9.122524 10.880962 7.018201 8.931578 39 H 9.437875 7.381573 9.493076 5.012931 8.081819 40 H 7.130835 6.478729 7.590283 2.756962 5.632912 41 H 3.363411 5.279527 4.251011 3.182695 4.521242 42 H 3.383811 7.969314 4.846813 6.933345 6.052365 43 H 2.132492 7.987618 4.103463 6.554138 4.562649 44 H 2.799895 5.158747 2.678213 3.644680 2.561442 45 H 4.098897 4.602186 3.784170 2.559231 3.028737 46 H 4.242274 7.414816 6.258654 2.653975 3.060111 47 H 4.428917 8.595983 6.840329 3.882229 2.514209 48 H 3.069602 7.888029 5.750215 3.754945 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316988 0.000000 38 H 4.708599 2.455996 0.000000 39 H 6.282678 4.951682 4.298160 0.000000 40 H 4.744355 4.292282 4.950942 2.470237 0.000000 41 H 8.221589 8.815396 10.100082 7.352263 5.457167 42 H 11.090995 12.233425 13.910326 11.583537 9.503186 43 H 9.723055 11.144920 13.113511 11.541531 9.239427 44 H 6.056367 7.087487 9.033014 8.286922 6.107819 45 H 4.864500 5.513164 7.319031 6.656197 4.598713 46 H 5.799097 6.885514 8.468972 6.399512 4.061830 47 H 5.351747 6.962983 8.869521 7.555251 5.164293 48 H 6.691936 8.110877 9.929643 8.105643 5.719857 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478593 5.974394 4.513729 0.000000 45 H 4.571396 7.186904 6.069421 1.770147 0.000000 46 H 3.490851 6.387393 6.050843 4.763306 4.411457 47 H 4.893558 6.870282 5.983377 4.909278 4.829055 48 H 3.557918 5.131727 4.545110 4.417893 4.744959 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299191 0.0724512 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521467252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000032 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1353 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3097 756. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000148 0.000000703 0.000000239 2 9 0.000000412 0.000001103 0.000000608 3 9 -0.000000272 0.000000387 -0.000000116 4 8 -0.000000074 -0.000000044 -0.000000018 5 7 0.000000717 -0.000000104 0.000000260 6 7 0.000000559 -0.000000308 0.000000439 7 7 0.000001169 -0.000000401 0.000000601 8 7 -0.000000302 0.000000100 -0.000000126 9 7 -0.000000498 -0.000002024 -0.000001158 10 6 0.000001019 -0.000001033 0.000000114 11 6 0.000000786 -0.000000252 0.000000574 12 6 0.000000496 -0.000000014 0.000000297 13 6 -0.000000129 0.000000571 -0.000000021 14 6 -0.000000266 0.000000625 0.000000157 15 6 -0.000000538 0.000000887 -0.000000025 16 6 0.000000120 0.000000386 0.000000141 17 6 -0.000000132 0.000000145 -0.000000039 18 6 -0.000000036 0.000000020 -0.000000184 19 6 -0.000000307 -0.000001869 -0.000000825 20 6 -0.000000232 -0.000000544 -0.000000301 21 6 -0.000000094 -0.000000680 -0.000000426 22 6 -0.000000137 -0.000001109 -0.000000535 23 6 -0.000000421 -0.000001278 -0.000000792 24 6 -0.000000461 -0.000001173 -0.000000744 25 6 -0.000000548 -0.000000729 -0.000000561 26 6 -0.000000022 0.000000475 0.000000296 27 6 -0.000000145 0.000000374 0.000000032 28 6 -0.000000285 0.000000606 0.000000259 29 6 0.000000008 0.000000953 0.000000309 30 6 0.000000178 0.000001136 0.000000509 31 6 0.000000113 0.000000954 0.000000627 32 1 0.000000985 -0.000001121 0.000000164 33 1 0.000000878 0.000000247 0.000000636 34 1 -0.000000107 -0.000000221 -0.000000167 35 1 -0.000000044 0.000000912 0.000000357 36 1 -0.000000042 0.000000239 0.000000060 37 1 0.000000055 -0.000000517 -0.000000163 38 1 -0.000000049 -0.000001232 -0.000000510 39 1 -0.000000639 -0.000001318 -0.000000914 40 1 -0.000000534 -0.000000574 -0.000000584 41 1 -0.000000275 0.000000072 -0.000000182 42 1 -0.000000062 0.000001111 0.000000404 43 1 0.000000290 0.000001428 0.000000724 44 1 0.000000623 0.000000515 0.000000568 45 1 0.000000574 0.000000023 0.000000357 46 1 -0.000000771 0.000000526 -0.000000282 47 1 -0.000000772 0.000001029 -0.000000068 48 1 -0.000000637 0.000001023 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000065 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 37 DE= 2.73D-11 DEPred=-5.03D-11 R=-5.42D-01 Trust test=-5.42D-01 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00228 0.00248 0.00305 0.00399 0.00750 Eigenvalues --- 0.00874 0.01001 0.01430 0.01487 0.01653 Eigenvalues --- 0.01822 0.01907 0.02041 0.02123 0.02129 Eigenvalues --- 0.02177 0.02189 0.02218 0.02224 0.02228 Eigenvalues --- 0.02238 0.02242 0.02259 0.02263 0.02269 Eigenvalues --- 0.02279 0.02297 0.02300 0.02337 0.02422 Eigenvalues --- 0.02504 0.02559 0.02635 0.03217 0.04349 Eigenvalues --- 0.04655 0.04966 0.05183 0.05429 0.05534 Eigenvalues --- 0.05614 0.05980 0.06740 0.06937 0.07085 Eigenvalues --- 0.07370 0.08470 0.08546 0.09537 0.12709 Eigenvalues --- 0.15303 0.15737 0.15827 0.15984 0.15992 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16019 0.16076 0.16252 0.17283 0.17444 Eigenvalues --- 0.18816 0.19358 0.20941 0.22028 0.22202 Eigenvalues --- 0.22501 0.23011 0.23295 0.23352 0.23714 Eigenvalues --- 0.24182 0.24484 0.24779 0.24827 0.24990 Eigenvalues --- 0.25004 0.25204 0.25722 0.25897 0.26512 Eigenvalues --- 0.27538 0.29210 0.29648 0.30241 0.30738 Eigenvalues --- 0.32353 0.33066 0.33993 0.34535 0.34683 Eigenvalues --- 0.34710 0.34822 0.34945 0.35102 0.35486 Eigenvalues --- 0.35533 0.35569 0.35596 0.35609 0.35686 Eigenvalues --- 0.35853 0.35941 0.36034 0.36279 0.36421 Eigenvalues --- 0.38705 0.40486 0.40559 0.42431 0.42764 Eigenvalues --- 0.43357 0.43730 0.45965 0.46094 0.46864 Eigenvalues --- 0.47024 0.47204 0.47334 0.47525 0.47940 Eigenvalues --- 0.48294 0.48649 0.49857 0.51554 0.52157 Eigenvalues --- 0.52650 0.53318 0.54016 0.55854 0.60024 Eigenvalues --- 0.64990 0.66939 1.30638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-7.79944933D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70679 0.29321 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 -0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 -0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 -0.00000 0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 -0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 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2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56249 -0.00000 -0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 0.00000 -0.00000 0.00000 0.00000 1.86281 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 -0.00000 -0.00000 0.00000 -0.00000 2.11318 A5 2.25996 0.00000 0.00000 -0.00000 0.00000 2.25996 A6 1.79151 0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 -0.00000 -0.00000 0.00000 0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 -0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 -0.00000 -0.00000 0.00000 0.00000 1.92917 A13 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 -0.00000 0.00000 -0.00000 1.96771 A16 1.89735 0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.803983D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978043 7.926444 6.673602 2 9 0 -1.989413 10.819157 2.821701 3 9 0 2.367583 9.376276 -0.054886 4 8 0 1.084491 8.418454 4.469845 5 7 0 1.125863 11.197432 5.089295 6 7 0 2.143103 10.918445 5.935835 7 7 0 2.702394 12.622752 4.566905 8 7 0 -0.492318 7.381531 6.489983 9 7 0 3.769248 4.254664 11.990171 10 6 0 3.060274 11.796415 5.583907 11 6 0 1.480519 12.212823 4.284058 12 6 0 -0.101833 10.427955 5.115858 13 6 0 -0.055086 9.191365 4.179650 14 6 0 -1.351162 8.339221 4.373849 15 6 0 -1.368860 7.117865 3.443974 16 6 0 -1.478305 7.879563 5.803326 17 6 0 -2.193836 7.228718 8.034148 18 6 0 -0.874518 7.012774 7.765496 19 6 0 2.985365 4.722497 11.278670 20 6 0 0.121030 6.429866 8.682286 21 6 0 -0.114484 6.371361 10.060190 22 6 0 0.818187 5.810037 10.914170 23 6 0 2.013881 5.301871 10.397288 24 6 0 2.264435 5.361951 9.023821 25 6 0 1.322515 5.922451 8.178018 26 6 0 0.069761 9.649393 2.729939 27 6 0 1.178931 9.295019 1.966158 28 6 0 1.283346 9.734466 0.658322 29 6 0 0.320497 10.524918 0.057863 30 6 0 -0.791304 10.885701 0.808370 31 6 0 -0.893038 10.445731 2.114680 32 1 0 4.018731 11.847780 6.081309 33 1 0 0.825669 12.618044 3.526314 34 1 0 0.912963 7.973637 5.322943 35 1 0 -2.207695 8.974695 4.140634 36 1 0 -2.744102 7.002937 8.934761 37 1 0 -1.027587 6.782116 10.475291 38 1 0 0.628832 5.770786 11.980416 39 1 0 3.191731 4.967794 8.624685 40 1 0 1.511308 5.963676 7.112577 41 1 0 1.953992 8.677627 2.398871 42 1 0 0.440841 10.847456 -0.969078 43 1 0 -1.579813 11.502629 0.394556 44 1 0 -0.929724 11.081080 4.841289 45 1 0 -0.240076 10.104682 6.146837 46 1 0 -0.486682 6.499198 3.616890 47 1 0 -2.259798 6.513966 3.627459 48 1 0 -1.377175 7.427792 2.397717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917551 0.000000 3 F 8.714946 5.416648 0.000000 4 O 4.647881 4.234223 4.799681 0.000000 5 N 5.481919 3.871694 5.596524 2.847482 0.000000 6 N 5.976830 5.175459 6.190107 3.085408 1.352495 7 N 7.665562 5.320878 5.657973 4.505902 2.188579 8 N 2.551367 5.245460 7.415750 2.764506 4.375104 9 N 9.342045 12.661579 13.163547 9.005574 10.139606 10 C 7.254335 5.838164 6.175183 4.068842 2.084555 11 C 6.630365 4.015124 5.259213 3.819502 1.343580 12 C 4.117852 2.996524 5.825859 2.421320 1.449150 13 C 4.045182 2.869731 4.882091 1.407210 2.499280 14 C 2.847102 2.994430 5.875223 2.438831 3.849271 15 C 3.697805 3.804191 5.594949 2.960215 5.057033 16 C 1.734587 4.218120 7.165868 2.938792 4.277825 17 C 1.718397 6.332665 9.531581 4.986699 5.953424 18 C 2.540047 6.338189 8.789524 4.083499 5.354898 19 C 8.187439 11.551537 12.267388 7.977062 9.148273 20 C 3.984823 7.620125 9.490338 4.756827 6.053839 21 C 4.699706 8.700228 10.839969 6.072898 7.038410 22 C 6.072311 9.922800 11.637821 6.957305 7.940269 23 C 6.758219 10.190992 11.223806 6.761023 7.982544 24 C 6.291560 9.292072 9.927153 5.610096 7.129494 25 C 4.977354 7.977263 8.988981 4.476297 6.115906 26 C 5.273532 2.370014 3.620750 2.360542 3.013028 27 C 6.427555 3.618475 2.346085 2.654380 3.657318 28 C 7.590255 4.070346 1.346305 4.037219 4.668896 29 C 7.835842 3.614009 2.350033 4.948380 5.139668 30 C 6.923870 2.343800 3.605848 4.797116 4.700960 31 C 5.610510 1.356969 4.059853 3.683378 3.672784 32 H 8.042545 6.912373 6.818175 4.792375 3.126616 33 H 6.810636 3.414259 5.070656 4.312053 2.133346 34 H 4.119033 4.772524 5.744943 0.977272 3.239255 35 H 2.847488 2.277997 6.220678 3.355038 4.117418 36 H 2.453657 7.245867 10.610175 6.049569 6.881717 37 H 4.423416 8.706334 11.364043 6.572965 7.289809 38 H 6.768950 10.780691 12.683505 7.976619 8.785390 39 H 7.115226 9.734337 9.769794 5.797431 7.454877 40 H 4.919291 7.364941 7.984458 3.632099 5.624450 41 H 6.569822 4.507258 2.584588 2.261003 3.778041 42 H 8.867448 4.502992 2.590841 5.991345 6.107014 43 H 7.360065 2.554592 4.506142 5.763561 5.427190 44 H 4.183863 2.295709 6.144195 3.359258 2.073760 45 H 3.538173 3.824550 6.766966 2.722159 2.044085 46 H 4.193733 4.642474 5.468670 2.622911 5.180896 47 H 3.433650 4.388282 6.570018 3.939664 5.961083 48 H 4.592888 3.472168 4.882117 3.366738 5.264976 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445479 6.432325 0.000000 9 N 9.149060 11.236901 7.628257 0.000000 10 C 1.317531 1.358383 5.738735 9.920729 0.000000 11 C 2.200636 1.319478 5.665648 11.311708 2.087733 12 C 2.439811 3.603078 3.364728 10.017533 3.477164 13 C 3.301367 4.419058 2.967205 10.000039 4.296940 14 C 4.615418 5.900612 2.476450 10.045425 5.733864 15 C 5.743489 6.938289 3.180569 10.374756 6.788620 16 C 4.729372 6.442423 1.300655 8.885592 5.999047 17 C 6.068447 8.067865 2.302816 7.749418 7.380597 18 C 5.263835 7.382217 1.381663 6.857085 6.566973 19 C 8.224662 10.370241 6.488163 1.157399 9.081643 20 C 5.637297 7.870936 2.467399 5.383595 6.858495 21 C 6.540869 8.785833 3.729555 4.825827 7.716696 22 C 7.255002 9.500058 4.874469 3.505100 8.323183 23 C 7.174061 9.384173 5.086556 2.591377 8.151237 24 C 6.358066 8.530835 4.254260 3.505678 7.339529 25 C 5.537211 7.735518 2.876107 4.827062 6.652268 26 C 4.023308 4.375621 4.426857 11.337601 4.658112 27 C 4.395848 4.489837 5.188401 11.515023 4.783779 28 C 5.476599 5.062896 6.534337 12.830383 5.627655 29 C 6.166629 5.514145 7.205117 13.913660 6.297638 30 C 5.907852 5.417551 6.682016 13.776863 6.202403 31 C 4.903349 4.866205 5.356601 12.553547 5.430337 32 H 2.098286 2.150987 6.361128 9.624567 1.081058 33 H 3.229561 2.145914 6.159667 12.257555 3.146780 34 H 3.249735 5.038644 1.920256 8.151137 4.392343 35 H 5.092186 6.131803 3.316645 10.936991 6.147897 36 H 6.943308 8.962410 3.345266 7.701445 8.239929 37 H 6.911523 9.106855 4.065525 5.629609 8.110452 38 H 8.082596 10.305787 5.830637 3.487253 9.117863 39 H 6.613606 8.677754 4.894415 3.488349 7.476207 40 H 5.131630 7.227892 2.532282 5.640030 6.225509 41 H 4.191318 4.563386 4.939786 10.716846 4.592946 42 H 7.112001 6.238061 8.277742 14.915942 7.120644 43 H 6.701279 6.082800 7.437763 14.683451 6.967502 44 H 3.265998 3.955290 4.073840 10.944715 4.121076 45 H 2.527107 4.182701 2.756252 9.189230 3.751154 46 H 5.641190 6.969264 3.005530 9.657262 6.671623 47 H 6.641805 7.926107 3.474291 10.554089 7.748233 48 H 6.090591 6.952400 4.187094 11.338852 6.994828 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390899 1.551717 0.000000 14 C 4.799091 2.544447 1.563226 0.000000 15 C 5.897737 3.918832 2.562542 1.535151 0.000000 16 C 5.462596 2.976842 2.526401 1.506936 2.481674 17 C 7.239155 4.809160 4.825287 3.916773 4.665037 18 C 6.686338 4.391023 4.275046 3.672862 4.350973 19 C 10.358289 8.947809 8.922511 8.919793 9.277905 20 C 7.391564 5.362256 5.284943 4.937167 5.489356 21 C 8.368418 6.395509 6.522017 6.142989 6.775326 22 C 9.240819 7.469406 7.586155 7.340207 7.892871 23 C 9.242148 7.658099 7.620223 7.538622 7.942880 24 C 8.367457 6.821715 6.596255 6.599918 6.886128 25 C 7.399775 5.630733 5.345140 5.240327 5.575274 26 C 3.313110 2.515594 1.525463 2.537324 2.998018 27 C 3.738610 3.583924 2.536354 3.621036 3.662674 28 C 4.396259 4.719033 3.806062 4.763663 4.651952 29 C 4.696318 5.076522 4.348397 5.118540 5.091923 30 C 4.359225 4.386269 3.844259 4.417086 4.634282 31 C 3.669140 3.103770 2.557283 3.122676 3.614985 32 H 3.131435 4.463971 5.221956 6.637858 7.638963 33 H 1.080375 2.860665 3.597876 4.874960 5.922390 34 H 4.401376 2.663902 1.930570 2.482074 3.077269 35 H 4.910089 2.738190 2.163838 1.091726 2.153322 36 H 8.162069 5.770299 5.884820 4.952560 5.661558 37 H 8.608980 6.547724 6.810678 6.305305 7.047596 38 H 10.072692 8.327379 8.545177 8.269044 8.869962 39 H 8.617409 7.278240 6.938206 7.076298 7.229216 40 H 6.859541 5.149650 4.633964 4.619262 4.804807 41 H 4.034318 3.830415 2.733403 3.865113 3.816600 42 H 5.526355 6.123473 5.431204 6.168419 6.054741 43 H 4.999823 5.062612 4.689741 5.088635 5.345054 44 H 2.720408 1.089663 2.184899 2.813166 4.225210 45 H 3.297673 1.089281 2.176739 2.737672 4.183383 46 H 6.079515 4.222575 2.784014 2.169331 1.091277 47 H 6.848216 4.710780 3.511998 2.171237 1.091848 48 H 5.883980 4.244498 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605466 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717581 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542387 4.933604 3.763194 2.452139 2.418940 25 C 4.161014 3.753899 2.487154 3.717392 1.398328 26 C 3.869692 6.254453 5.761966 10.288627 6.767453 27 C 4.877323 7.243319 6.561830 10.530624 7.377983 28 C 6.126863 8.530673 7.910493 11.866276 8.755305 29 C 6.576012 8.989323 8.553994 12.910311 9.549341 30 C 5.870131 8.219033 7.962920 12.723031 9.093151 31 C 4.531431 6.861585 6.611902 11.479378 7.764596 32 H 6.785383 7.984066 7.082206 8.879756 7.163166 33 H 5.739886 7.647407 7.230515 11.273996 8.085427 34 H 2.440856 4.190196 3.175596 7.094747 3.780948 35 H 2.120347 4.267093 4.331988 9.797991 5.703133 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820248 2.742037 2.723899 4.581619 2.158302 38 H 6.858819 5.066167 4.644152 2.672939 3.401457 39 H 6.184472 5.870676 4.631904 2.673275 3.401496 40 H 3.784514 4.022153 2.686834 4.590174 2.148067 41 H 4.899784 7.145639 6.290696 9.775357 6.920512 42 H 7.639173 10.054595 9.629524 13.928283 10.619144 43 H 6.510892 8.775347 8.659503 13.611575 9.864698 44 H 3.387649 5.160719 5.010503 9.858974 6.123001 45 H 2.569507 3.956046 3.547178 8.105992 4.479194 46 H 2.769337 4.791529 4.198227 8.597364 5.102192 47 H 2.685141 4.464765 4.392170 9.447864 5.588085 48 H 3.436931 5.698765 5.407213 10.257763 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031938 9.070967 9.026006 7.925384 6.718709 27 C 8.702532 9.609483 9.366233 8.152175 7.069797 28 C 10.082635 10.990903 10.725159 9.490153 8.430825 29 C 10.839178 11.846400 11.706898 10.527276 9.387420 30 C 10.316663 11.422786 11.445330 10.360647 9.133116 31 C 8.963134 10.092025 10.174038 9.140606 7.882436 32 H 7.931338 8.369849 8.092961 7.334979 6.839246 33 H 9.088261 10.046365 10.106855 9.216481 8.167997 34 H 5.105335 5.995996 5.839462 4.726931 3.539286 35 H 6.797060 8.065471 8.393870 7.543035 6.170822 36 H 2.929227 4.246289 5.260324 5.271262 4.275217 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140590 1.082823 41 H 8.263973 9.056679 8.681819 7.414853 6.433373 42 H 11.915895 12.912380 12.744498 11.544449 10.426044 43 H 11.040905 12.199110 12.305230 11.267226 10.007206 44 H 7.076934 8.229154 8.540093 7.772044 6.543530 45 H 5.409972 6.503181 6.798062 6.086306 4.904941 46 H 6.455307 7.444993 7.325313 6.172267 4.940620 47 H 6.782532 7.941389 8.097165 7.135583 5.821550 48 H 7.837342 8.942411 8.944939 7.838002 6.554865 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626628 5.613869 6.430958 7.190883 7.201799 33 H 3.165201 3.688005 4.092660 4.082465 3.605944 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762623 4.037350 4.989100 5.046183 4.094154 36 H 7.308992 8.318970 9.601095 10.029727 9.215613 37 H 8.331622 9.142689 10.508552 11.151175 10.504505 38 H 10.046267 10.630531 12.013699 12.839163 12.369065 39 H 8.149361 8.192205 9.477660 10.607358 10.582106 40 H 5.905090 6.139540 7.478518 8.484807 8.322943 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739799 3.987835 4.920189 4.975292 4.040022 45 H 3.460994 4.488565 5.708035 6.129146 5.423382 46 H 3.319644 3.649082 4.727905 5.433657 5.217470 47 H 4.007903 4.724303 5.633938 5.957153 5.405165 48 H 2.671985 3.194755 3.927418 4.236649 3.850508 31 32 33 34 35 31 C 0.000000 32 H 6.467253 0.000000 33 H 3.108956 4.161364 0.000000 34 H 4.434619 5.022937 4.980564 0.000000 35 H 2.827854 7.126656 4.780448 3.484033 0.000000 36 H 7.860838 8.794919 8.574613 5.230832 5.211450 37 H 9.129074 8.392458 9.261798 5.633129 6.806463 38 H 11.022882 9.122540 10.880971 7.018206 8.931579 39 H 9.437865 7.381524 9.493048 5.012920 8.081817 40 H 7.130825 6.478685 7.590257 2.756945 5.632909 41 H 3.363411 5.279524 4.251015 3.182694 4.521242 42 H 3.383811 7.969310 4.846815 6.933345 6.052366 43 H 2.132492 7.987614 4.103462 6.554138 4.562651 44 H 2.799895 5.158748 2.678213 3.644680 2.561442 45 H 4.098897 4.602186 3.784170 2.559229 3.028737 46 H 4.242273 7.414812 6.258654 2.653977 3.060111 47 H 4.428917 8.595980 6.840329 3.882231 2.514209 48 H 3.069602 7.888025 5.750215 3.754947 2.473951 36 37 38 39 40 36 H 0.000000 37 H 2.316984 0.000000 38 H 4.708598 2.455996 0.000000 39 H 6.282679 4.951682 4.298160 0.000000 40 H 4.744358 4.292281 4.950942 2.470237 0.000000 41 H 8.221589 8.815403 10.100087 7.352252 5.457153 42 H 11.090997 12.233432 13.910331 11.583527 9.503176 43 H 9.723060 11.144928 13.113515 11.541522 9.239418 44 H 6.056379 7.087499 9.033020 8.286902 6.107799 45 H 4.864513 5.513179 7.319037 6.656174 4.598688 46 H 5.799090 6.885513 8.468974 6.399526 4.061844 47 H 5.351737 6.962977 8.869520 7.555269 5.164311 48 H 6.691930 8.110876 9.929645 8.105653 5.719867 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478595 5.974395 4.513729 0.000000 45 H 4.571396 7.186905 6.069422 1.770147 0.000000 46 H 3.490847 6.387390 6.050842 4.763306 4.411458 47 H 4.893555 6.870279 5.983377 4.909278 4.829056 48 H 3.557915 5.131724 4.545109 4.417892 4.744959 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299191 0.0724513 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4522651955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2960 2784. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000042 0.000000712 0.000000235 2 9 0.000000352 0.000001086 0.000000659 3 9 -0.000000383 0.000000441 -0.000000040 4 8 -0.000000156 -0.000000035 -0.000000013 5 7 0.000000668 -0.000000031 0.000000371 6 7 0.000000730 -0.000000608 0.000000246 7 7 0.000000926 -0.000000472 0.000000516 8 7 -0.000000170 0.000000041 -0.000000140 9 7 -0.000000423 -0.000002115 -0.000001082 10 6 0.000000921 -0.000000811 0.000000310 11 6 0.000001053 -0.000000123 0.000000404 12 6 0.000000415 0.000000097 0.000000383 13 6 0.000000086 0.000000385 0.000000104 14 6 -0.000000179 0.000000614 0.000000201 15 6 -0.000000571 0.000000811 -0.000000077 16 6 -0.000000267 0.000000433 0.000000004 17 6 -0.000000102 0.000000303 0.000000048 18 6 -0.000000194 -0.000000135 -0.000000128 19 6 -0.000000607 -0.000001653 -0.000001100 20 6 -0.000000209 -0.000000505 -0.000000324 21 6 -0.000000072 -0.000000701 -0.000000303 22 6 -0.000000010 -0.000001092 -0.000000581 23 6 -0.000000324 -0.000001348 -0.000000721 24 6 -0.000000525 -0.000001226 -0.000000614 25 6 -0.000000395 -0.000000785 -0.000000551 26 6 -0.000000023 0.000000534 0.000000235 27 6 -0.000000165 0.000000391 0.000000043 28 6 -0.000000123 0.000000560 0.000000090 29 6 -0.000000042 0.000000979 0.000000367 30 6 0.000000152 0.000001124 0.000000525 31 6 0.000000181 0.000000927 0.000000500 32 1 0.000000975 -0.000001109 0.000000204 33 1 0.000000926 0.000000178 0.000000680 34 1 -0.000000157 -0.000000109 -0.000000199 35 1 -0.000000018 0.000000935 0.000000357 36 1 -0.000000031 0.000000269 0.000000070 37 1 0.000000062 -0.000000459 -0.000000160 38 1 -0.000000044 -0.000001188 -0.000000535 39 1 -0.000000682 -0.000001373 -0.000000937 40 1 -0.000000556 -0.000000644 -0.000000594 41 1 -0.000000277 0.000000104 -0.000000151 42 1 -0.000000048 0.000001107 0.000000397 43 1 0.000000281 0.000001412 0.000000718 44 1 0.000000631 0.000000478 0.000000585 45 1 0.000000532 0.000000009 0.000000354 46 1 -0.000000780 0.000000547 -0.000000288 47 1 -0.000000762 0.000001031 -0.000000076 48 1 -0.000000637 0.000001013 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002115 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000080 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 38 DE= -2.64D-11 DEPred=-9.80D-12 R= 2.69D+00 Trust test= 2.69D+00 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00223 0.00296 0.00375 0.00406 0.00717 Eigenvalues --- 0.00872 0.01003 0.01425 0.01509 0.01650 Eigenvalues --- 0.01822 0.01908 0.02046 0.02124 0.02128 Eigenvalues --- 0.02177 0.02189 0.02217 0.02222 0.02229 Eigenvalues --- 0.02239 0.02242 0.02260 0.02263 0.02268 Eigenvalues --- 0.02282 0.02297 0.02301 0.02335 0.02414 Eigenvalues --- 0.02505 0.02562 0.02615 0.03212 0.04363 Eigenvalues --- 0.04652 0.04948 0.05184 0.05413 0.05525 Eigenvalues --- 0.05611 0.05992 0.06734 0.06796 0.07013 Eigenvalues --- 0.07327 0.08447 0.08556 0.09535 0.12681 Eigenvalues --- 0.15128 0.15712 0.15805 0.15983 0.15989 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16011 Eigenvalues --- 0.16017 0.16073 0.16232 0.17220 0.17333 Eigenvalues --- 0.18777 0.19357 0.21074 0.22027 0.22189 Eigenvalues --- 0.22734 0.23014 0.23250 0.23355 0.23702 Eigenvalues --- 0.24169 0.24440 0.24610 0.24828 0.24987 Eigenvalues --- 0.24998 0.25204 0.25725 0.25899 0.26370 Eigenvalues --- 0.27514 0.29147 0.29632 0.30223 0.30807 Eigenvalues --- 0.32312 0.33071 0.33992 0.34529 0.34672 Eigenvalues --- 0.34708 0.34814 0.34945 0.35091 0.35487 Eigenvalues --- 0.35532 0.35570 0.35596 0.35609 0.35685 Eigenvalues --- 0.35848 0.35940 0.36032 0.36279 0.36419 Eigenvalues --- 0.38664 0.40432 0.40607 0.42476 0.42758 Eigenvalues --- 0.43321 0.43658 0.45927 0.46096 0.46863 Eigenvalues --- 0.47026 0.47215 0.47327 0.47535 0.47896 Eigenvalues --- 0.48283 0.48649 0.49850 0.51490 0.52124 Eigenvalues --- 0.52644 0.53320 0.54013 0.55834 0.60007 Eigenvalues --- 0.64828 0.66911 1.30524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.45676821D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22987828D-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 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 -0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 -0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 -0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 0.00000 -0.00000 -0.00000 2.11318 A5 2.25996 0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 -0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 0.00000 0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 -0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 -0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 -0.00000 0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 0.00000 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0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D105 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D106 3.12678 -0.00000 0.00000 -0.00000 -0.00000 3.12677 D107 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D110 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D112 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.879250D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978033 7.926474 6.673610 2 9 0 -1.989428 10.819136 2.821688 3 9 0 2.367601 9.376304 -0.054875 4 8 0 1.084492 8.418465 4.469849 5 7 0 1.125844 11.197432 5.089305 6 7 0 2.143063 10.918459 5.935875 7 7 0 2.702388 12.622744 4.566932 8 7 0 -0.492320 7.381516 6.489973 9 7 0 3.769253 4.254650 11.990152 10 6 0 3.060243 11.796424 5.583958 11 6 0 1.480521 12.212810 4.284060 12 6 0 -0.101852 10.427955 5.115853 13 6 0 -0.055091 9.191364 4.179647 14 6 0 -1.351161 8.339209 4.373841 15 6 0 -1.368843 7.117850 3.443971 16 6 0 -1.478306 7.879558 5.803320 17 6 0 -2.193825 7.228751 8.034157 18 6 0 -0.874514 7.012781 7.765493 19 6 0 2.985369 4.722486 11.278654 20 6 0 0.121034 6.429867 8.682280 21 6 0 -0.114451 6.371415 10.060191 22 6 0 0.818220 5.810087 10.914168 23 6 0 2.013885 5.301863 10.397275 24 6 0 2.264409 5.361888 9.023801 25 6 0 1.322490 5.922394 8.178001 26 6 0 0.069759 9.649393 2.729936 27 6 0 1.178937 9.295031 1.966161 28 6 0 1.283356 9.734481 0.658327 29 6 0 0.320502 10.524925 0.057864 30 6 0 -0.791307 10.885696 0.808364 31 6 0 -0.893044 10.445722 2.114673 32 1 0 4.018686 11.847798 6.081384 33 1 0 0.825691 12.618017 3.526291 34 1 0 0.912960 7.973639 5.322942 35 1 0 -2.207699 8.974675 4.140619 36 1 0 -2.744085 7.002989 8.934778 37 1 0 -1.027530 6.782217 10.475299 38 1 0 0.628890 5.770879 11.980420 39 1 0 3.191682 4.967686 8.624656 40 1 0 1.511260 5.963579 7.112554 41 1 0 1.954001 8.677646 2.398879 42 1 0 0.440850 10.847466 -0.969076 43 1 0 -1.579820 11.502616 0.394546 44 1 0 -0.929741 11.081079 4.841276 45 1 0 -0.240105 10.104683 6.146831 46 1 0 -0.486662 6.499191 3.616893 47 1 0 -2.259778 6.513945 3.627452 48 1 0 -1.377154 7.427774 2.397713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917533 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647873 4.234222 4.799682 0.000000 5 N 5.481879 3.871707 5.596521 2.847471 0.000000 6 N 5.976776 5.175471 6.190132 3.085413 1.352494 7 N 7.665522 5.320904 5.657964 4.505883 2.188579 8 N 2.551367 5.245462 7.415750 2.764506 4.375104 9 N 9.342045 12.661580 13.163534 9.005568 10.139602 10 C 7.254284 5.838184 6.175206 4.068837 2.084555 11 C 6.630334 4.015147 5.259185 3.819478 1.343580 12 C 4.117819 2.996525 5.825856 2.421318 1.449150 13 C 4.045169 2.869730 4.882091 1.407210 2.499278 14 C 2.847103 2.994428 5.875226 2.438832 3.849270 15 C 3.697828 3.804191 5.594957 2.960216 5.057032 16 C 1.734586 4.218115 7.165870 2.938792 4.277816 17 C 1.718398 6.332652 9.531581 4.986690 5.953385 18 C 2.540047 6.338184 8.789522 4.083493 5.354878 19 C 8.187439 11.551538 12.267377 7.977056 9.148268 20 C 3.984823 7.620123 9.490334 4.756821 6.053825 21 C 4.699707 8.700212 10.839949 6.072874 7.038358 22 C 6.072312 9.922786 11.637800 6.957283 7.940224 23 C 6.758218 10.190992 11.223797 6.761017 7.982537 24 C 6.291558 9.292087 9.927161 5.610111 7.129527 25 C 4.977352 7.977278 8.988992 4.476315 6.115941 26 C 5.273523 2.370014 3.620749 2.360543 3.013032 27 C 6.427552 3.618475 2.346085 2.654381 3.657318 28 C 7.590254 4.070346 1.346304 4.037220 4.668897 29 C 7.835839 3.614009 2.350033 4.948380 5.139673 30 C 6.923863 2.343800 3.605848 4.797116 4.700968 31 C 5.610498 1.356969 4.059852 3.683378 3.672794 32 H 8.042487 6.912394 6.818213 4.792376 3.126616 33 H 6.810617 3.414283 5.070595 4.312020 2.133346 34 H 4.119024 4.772524 5.744943 0.977273 3.239251 35 H 2.847487 2.277994 6.220679 3.355038 4.117422 36 H 2.453658 7.245850 10.610175 6.049559 6.881669 37 H 4.423418 8.706303 11.364012 6.572927 7.289724 38 H 6.768953 10.780670 12.683474 7.976588 8.785323 39 H 7.115223 9.734362 9.769815 5.797461 7.454940 40 H 4.919287 7.364969 7.984488 3.632146 5.624527 41 H 6.569821 4.507258 2.584588 2.261004 3.778036 42 H 8.867446 4.502993 2.590840 5.991346 6.107018 43 H 7.360057 2.554592 4.506142 5.763561 5.427201 44 H 4.183836 2.295710 6.144185 3.359257 2.073762 45 H 3.538127 3.824545 6.766965 2.722160 2.044084 46 H 4.193755 4.642476 5.468682 2.622913 5.180892 47 H 3.433687 4.388281 6.570028 3.939666 5.961082 48 H 4.592909 3.472170 4.882125 3.366737 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445473 6.432318 0.000000 9 N 9.149050 11.236876 7.628255 0.000000 10 C 1.317531 1.358383 5.738726 9.920704 0.000000 11 C 2.200636 1.319478 5.665646 11.311696 2.087734 12 C 2.439810 3.603078 3.364737 10.017541 3.477164 13 C 3.301374 4.419055 2.967208 10.000037 4.296944 14 C 4.615418 5.900612 2.476448 10.045420 5.733864 15 C 5.743492 6.938287 3.180557 10.374737 6.788623 16 C 4.729355 6.442412 1.300655 8.885591 5.999032 17 C 6.068388 8.067820 2.302817 7.749418 7.380538 18 C 5.263800 7.382188 1.381662 6.857084 6.566936 19 C 8.224649 10.370216 6.488162 1.157399 9.081618 20 C 5.637269 7.870909 2.467398 5.383594 6.858461 21 C 6.540792 8.785760 3.729551 4.825827 7.716610 22 C 7.254934 9.499989 4.874466 3.505100 8.323103 23 C 7.174045 9.384148 5.086554 2.591376 8.151209 24 C 6.358104 8.530857 4.254261 3.505677 7.339559 25 C 5.537249 7.735543 2.876110 4.827061 6.652298 26 C 4.023327 4.375627 4.426858 11.337597 4.658130 27 C 4.395871 4.489832 5.188401 11.515015 4.783799 28 C 5.476624 5.062896 6.534337 12.830374 5.627679 29 C 6.166653 5.514156 7.205117 13.913653 6.297666 30 C 5.907874 5.417571 6.682016 13.776860 6.202432 31 C 4.903367 4.866224 5.356602 12.553545 5.430360 32 H 2.098287 2.150987 6.361116 9.624534 1.081058 33 H 3.229561 2.145915 6.159667 12.257545 3.146781 34 H 3.249739 5.038629 1.920255 8.151133 4.392339 35 H 5.092187 6.131811 3.316646 10.936990 6.147902 36 H 6.943237 8.962354 3.345266 7.701445 8.239856 37 H 6.911406 9.106747 4.065518 5.629610 8.110325 38 H 8.082501 10.305690 5.830632 3.487252 9.117751 39 H 6.613686 8.677814 4.894418 3.488348 7.476282 40 H 5.131723 7.227964 2.532289 5.640030 6.225595 41 H 4.191339 4.563369 4.939786 10.716835 4.592959 42 H 7.112026 6.238073 8.277742 14.915934 7.120673 43 H 6.701300 6.082828 7.437764 14.683449 6.967531 44 H 3.265994 3.955295 4.073856 10.944730 4.121076 45 H 2.527098 4.182699 2.756265 9.189246 3.751147 46 H 5.641193 6.969255 3.005514 9.657238 6.671623 47 H 6.641804 7.926105 3.474279 10.554070 7.748233 48 H 6.090599 6.952402 4.187083 11.338832 6.994837 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390891 1.551717 0.000000 14 C 4.799090 2.544448 1.563227 0.000000 15 C 5.897732 3.918833 2.562543 1.535151 0.000000 16 C 5.462589 2.976838 2.526399 1.506936 2.481675 17 C 7.239122 4.809133 4.825276 3.916773 4.665052 18 C 6.686319 4.391015 4.275040 3.672860 4.350972 19 C 10.358276 8.947817 8.922510 8.919788 9.277888 20 C 7.391548 5.362256 5.284940 4.937165 5.489348 21 C 8.368364 6.395479 6.521996 6.142983 6.775326 22 C 9.240770 7.469384 7.586138 7.340201 7.892867 23 C 9.242135 7.658105 7.620222 7.538618 7.942865 24 C 8.367482 6.821750 6.596271 6.599917 6.886104 25 C 7.399803 5.630770 5.345159 5.240327 5.575252 26 C 3.313104 2.515593 1.525463 2.537325 2.998021 27 C 3.738588 3.583922 2.536354 3.621038 3.662679 28 C 4.396240 4.719030 3.806062 4.763666 4.651959 29 C 4.696311 5.076519 4.348396 5.118542 5.091931 30 C 4.359231 4.386267 3.844258 4.417087 4.634288 31 C 3.669149 3.103769 2.557283 3.122677 3.614989 32 H 3.131436 4.463971 5.221963 6.637858 7.638968 33 H 1.080374 2.860666 3.597860 4.874959 5.922380 34 H 4.401361 2.663907 1.930571 2.482072 3.077261 35 H 4.910098 2.738192 2.163839 1.091726 2.153322 36 H 8.162028 5.770266 5.884806 4.952561 5.661576 37 H 8.608897 6.547667 6.810644 6.305295 7.047604 38 H 10.072621 8.327341 8.545151 8.269036 8.869962 39 H 8.617463 7.278297 6.938235 7.076300 7.229184 40 H 6.859607 5.149718 4.634004 4.619266 4.804773 41 H 4.034287 3.830412 2.733403 3.865115 3.816605 42 H 5.526347 6.123469 5.431204 6.168421 6.054750 43 H 4.999838 5.062610 4.689741 5.088636 5.345060 44 H 2.720417 1.089663 2.184900 2.813173 4.225217 45 H 3.297676 1.089281 2.176739 2.737670 4.183380 46 H 6.079504 4.222576 2.784016 2.169331 1.091277 47 H 6.848214 4.710781 3.511999 2.171237 1.091848 48 H 5.883977 4.244499 2.834324 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737621 6.605466 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717578 3.027150 2.500937 3.716518 1.399110 22 C 5.973065 4.402214 3.771734 2.451991 2.418991 23 C 6.320152 5.196349 4.265720 1.433977 2.792218 24 C 5.542388 4.933601 3.763193 2.452139 2.418940 25 C 4.161016 3.753895 2.487153 3.717392 1.398328 26 C 3.869691 6.254445 5.761962 10.288624 6.767450 27 C 4.877324 7.243315 6.561827 10.530617 7.377979 28 C 6.126865 8.530671 7.910491 11.866267 8.755301 29 C 6.576013 8.989319 8.553991 12.910304 9.549337 30 C 5.870130 8.219026 7.962916 12.723027 9.093148 31 C 4.531429 6.861576 6.611898 11.479376 7.764594 32 H 6.785364 7.983998 7.082162 8.879721 7.163123 33 H 5.739883 7.647387 7.230504 11.273986 8.085417 34 H 2.440854 4.190186 3.175589 7.094743 3.780943 35 H 2.120347 4.267093 4.331988 9.797990 5.703134 36 H 3.489498 1.079292 2.205135 6.597052 2.932769 37 H 4.820243 2.742045 2.723899 4.581619 2.158302 38 H 6.858816 5.066172 4.644152 2.672938 3.401456 39 H 6.184474 5.870672 4.631903 2.673274 3.401496 40 H 3.784517 4.022147 2.686833 4.590175 2.148067 41 H 4.899785 7.145636 6.290693 9.775347 6.920506 42 H 7.639174 10.054592 9.629521 13.928275 10.619140 43 H 6.510890 8.775340 8.659499 13.611573 9.864696 44 H 3.387653 5.160701 5.010503 9.858988 6.123008 45 H 2.569499 3.956009 3.547168 8.106007 4.479196 46 H 2.769338 4.791543 4.198224 8.597340 5.102180 47 H 2.685144 4.464790 4.392172 9.447846 5.588079 48 H 3.436932 5.698778 5.407211 10.257744 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031918 9.070949 9.026002 7.925397 6.718724 27 C 8.702511 9.609463 9.366226 8.152186 7.069811 28 C 10.082615 10.990883 10.725152 9.490163 8.430838 29 C 10.839159 11.846382 11.706893 10.527286 9.387432 30 C 10.316645 11.422769 11.445327 10.360659 9.133129 31 C 8.963116 10.092009 10.174036 9.140619 7.882451 32 H 7.931235 8.369751 8.092923 7.335007 6.839275 33 H 9.088220 10.046327 10.106845 9.216503 8.168021 34 H 5.105313 5.995977 5.839458 4.726945 3.539304 35 H 6.797057 8.065468 8.393870 7.543039 6.170826 36 H 2.929235 4.246295 5.260324 5.271257 4.275211 37 H 1.083876 2.131769 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263952 9.056657 8.681810 7.414863 6.433387 42 H 11.915877 12.912362 12.744492 11.544458 10.426055 43 H 11.040889 12.199095 12.305228 11.267239 10.007219 44 H 7.076914 8.229140 8.540105 7.772082 6.543570 45 H 5.409942 6.503162 6.798075 6.086349 4.904986 46 H 6.455304 7.444985 7.325292 6.172236 4.940589 47 H 6.782542 7.941393 8.097150 7.135551 5.821518 48 H 7.837340 8.942404 8.944923 7.837979 6.554844 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823012 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713582 2.389442 1.382162 32 H 5.626652 5.613898 6.430994 7.190921 7.201834 33 H 3.165177 3.687957 4.092610 4.082430 3.605932 34 H 3.200441 3.617292 4.999640 5.880571 5.636135 35 H 2.762623 4.037350 4.989101 5.046183 4.094153 36 H 7.308983 8.318965 9.601092 10.029722 9.215604 37 H 8.331590 9.142656 10.508520 11.151144 10.504474 38 H 10.046240 10.630502 12.013669 12.839135 12.369040 39 H 8.149387 8.192228 9.477682 10.607380 10.582130 40 H 5.905124 6.139574 7.478549 8.484836 8.322972 41 H 2.145753 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739796 3.987829 4.920181 4.975283 4.040015 45 H 3.460993 4.488565 5.708034 6.129143 5.423378 46 H 3.319649 3.649090 4.727915 5.433667 5.217478 47 H 4.007906 4.724308 5.633946 5.957161 5.405170 48 H 2.671988 3.194759 3.927426 4.236658 3.850515 31 32 33 34 35 31 C 0.000000 32 H 6.467280 0.000000 33 H 3.108952 4.161365 0.000000 34 H 4.434619 5.022935 4.980544 0.000000 35 H 2.827853 7.126659 4.780459 3.484032 0.000000 36 H 7.860826 8.794834 8.574588 5.230822 5.211450 37 H 9.129043 8.392312 9.261733 5.633096 6.806456 38 H 11.022858 9.122406 10.880915 7.018180 8.931574 39 H 9.437889 7.381607 9.493093 5.012947 8.081823 40 H 7.130856 6.478776 7.590312 2.756993 5.632917 41 H 3.363411 5.279548 4.250960 3.182694 4.521242 42 H 3.383811 7.969351 4.846780 6.933344 6.052366 43 H 2.132492 7.987649 4.103465 6.554138 4.562651 44 H 2.799891 5.158746 2.678228 3.644686 2.561452 45 H 4.098894 4.602177 3.784177 2.559238 3.028734 46 H 4.242278 7.414815 6.258635 2.653967 3.060111 47 H 4.428920 8.595980 6.840325 3.882224 2.514208 48 H 3.069606 7.888038 5.750203 3.754938 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.317004 0.000000 38 H 4.708608 2.455997 0.000000 39 H 6.282672 4.951682 4.298159 0.000000 40 H 4.744347 4.292281 4.950942 2.470238 0.000000 41 H 8.221585 8.815370 10.100056 7.352276 5.457189 42 H 11.090993 12.233401 13.910303 11.583548 9.503203 43 H 9.723051 11.144899 13.113492 11.541545 9.239445 44 H 6.056354 7.087453 9.032991 8.286958 6.107864 45 H 4.864470 5.513117 7.319000 6.656239 4.598765 46 H 5.799109 6.885519 8.468971 6.399485 4.061799 47 H 5.351769 6.963004 8.869533 7.555223 5.164259 48 H 6.691948 8.110881 9.929642 8.105623 5.719837 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478589 5.974385 4.513723 0.000000 45 H 4.571397 7.186901 6.069417 1.770147 0.000000 46 H 3.490854 6.387401 6.050850 4.763311 4.411456 47 H 4.893560 6.870288 5.983382 4.909285 4.829052 48 H 3.557918 5.131734 4.545117 4.417897 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299191 0.0724513 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4531425862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000012 0.000015 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1017. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2424 2216. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1017. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3043 2478. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000271 0.000000712 0.000000331 2 9 0.000000435 0.000001109 0.000000590 3 9 -0.000000159 0.000000333 -0.000000209 4 8 -0.000000044 -0.000000219 -0.000000132 5 7 0.000000721 0.000000123 0.000000162 6 7 0.000000744 -0.000000475 0.000000616 7 7 0.000001024 -0.000000285 0.000000470 8 7 -0.000000413 0.000000264 -0.000000217 9 7 -0.000000519 -0.000002057 -0.000001157 10 6 0.000000903 -0.000001114 0.000000030 11 6 0.000000734 -0.000000325 0.000000674 12 6 0.000000549 -0.000000050 0.000000305 13 6 -0.000000253 0.000000486 0.000000108 14 6 -0.000000128 0.000000640 0.000000118 15 6 -0.000000653 0.000000951 -0.000000006 16 6 0.000000491 0.000000289 0.000000195 17 6 -0.000000124 0.000000190 -0.000000056 18 6 -0.000000127 -0.000000058 -0.000000016 19 6 -0.000000343 -0.000001810 -0.000000891 20 6 -0.000000249 -0.000000503 -0.000000379 21 6 -0.000000125 -0.000000629 -0.000000400 22 6 -0.000000143 -0.000001151 -0.000000550 23 6 -0.000000374 -0.000001327 -0.000000699 24 6 -0.000000485 -0.000001093 -0.000000771 25 6 -0.000000466 -0.000000762 -0.000000588 26 6 0.000000027 0.000000541 0.000000267 27 6 -0.000000032 0.000000343 -0.000000037 28 6 -0.000000512 0.000000671 0.000000405 29 6 0.000000063 0.000000952 0.000000231 30 6 0.000000222 0.000001127 0.000000527 31 6 0.000000043 0.000000946 0.000000554 32 1 0.000001010 -0.000001112 0.000000181 33 1 0.000000963 0.000000264 0.000000708 34 1 -0.000000174 -0.000000154 -0.000000148 35 1 -0.000000021 0.000000964 0.000000355 36 1 -0.000000051 0.000000197 0.000000073 37 1 0.000000035 -0.000000556 -0.000000151 38 1 -0.000000084 -0.000001253 -0.000000502 39 1 -0.000000626 -0.000001320 -0.000000937 40 1 -0.000000506 -0.000000583 -0.000000578 41 1 -0.000000306 0.000000091 -0.000000180 42 1 -0.000000072 0.000001100 0.000000421 43 1 0.000000260 0.000001426 0.000000742 44 1 0.000000627 0.000000476 0.000000533 45 1 0.000000495 0.000000097 0.000000378 46 1 -0.000000717 0.000000529 -0.000000260 47 1 -0.000000746 0.000001025 -0.000000076 48 1 -0.000000622 0.000000992 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002057 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000076 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 39 DE= 1.18D-11 DEPred=-3.88D-11 R=-3.05D-01 Trust test=-3.05D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00236 0.00244 0.00306 0.00403 0.00752 Eigenvalues --- 0.00873 0.01005 0.01445 0.01499 0.01651 Eigenvalues --- 0.01821 0.01910 0.02037 0.02123 0.02128 Eigenvalues --- 0.02177 0.02189 0.02218 0.02223 0.02230 Eigenvalues --- 0.02238 0.02241 0.02260 0.02263 0.02271 Eigenvalues --- 0.02281 0.02297 0.02299 0.02337 0.02427 Eigenvalues --- 0.02504 0.02566 0.02624 0.03217 0.04370 Eigenvalues --- 0.04658 0.04982 0.05182 0.05426 0.05529 Eigenvalues --- 0.05611 0.05984 0.06741 0.06936 0.07129 Eigenvalues --- 0.07393 0.08465 0.08550 0.09544 0.12694 Eigenvalues --- 0.15218 0.15771 0.15823 0.15987 0.15991 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16011 Eigenvalues --- 0.16017 0.16076 0.16236 0.17293 0.17404 Eigenvalues --- 0.18782 0.19384 0.20968 0.22027 0.22267 Eigenvalues --- 0.22639 0.23013 0.23335 0.23347 0.23706 Eigenvalues --- 0.24179 0.24528 0.24734 0.24879 0.24996 Eigenvalues --- 0.25007 0.25201 0.25706 0.25893 0.26447 Eigenvalues --- 0.27579 0.29225 0.29635 0.30250 0.30730 Eigenvalues --- 0.32389 0.33072 0.34030 0.34532 0.34678 Eigenvalues --- 0.34711 0.34827 0.34954 0.35106 0.35486 Eigenvalues --- 0.35533 0.35571 0.35597 0.35608 0.35683 Eigenvalues --- 0.35851 0.35936 0.36036 0.36290 0.36422 Eigenvalues --- 0.38752 0.40425 0.40590 0.42459 0.42767 Eigenvalues --- 0.43370 0.43776 0.46065 0.46095 0.46875 Eigenvalues --- 0.47030 0.47202 0.47314 0.47539 0.47917 Eigenvalues --- 0.48338 0.48656 0.49835 0.51480 0.52129 Eigenvalues --- 0.52674 0.53297 0.54012 0.55916 0.60055 Eigenvalues --- 0.65038 0.66953 1.30559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.29153447D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.51263 0.48737 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 -0.00000 0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 -0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 -0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 -0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 0.00000 2.05844 R21 2.95407 -0.00000 -0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 -0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 0.00000 -0.00000 0.00000 2.70982 R33 2.64393 -0.00000 0.00000 -0.00000 0.00000 2.64393 R34 2.64246 -0.00000 -0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 0.00000 -0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 -0.00000 0.00000 -0.00000 2.04823 R37 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 -0.00000 -0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 0.00000 -0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 -0.00000 0.00000 -0.00000 0.00000 2.11318 A5 2.25997 -0.00000 -0.00000 0.00000 -0.00000 2.25997 A6 1.79151 -0.00000 -0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 -0.00000 -0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 -0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 0.00000 0.00000 -0.00000 0.00000 1.92917 A13 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 -0.00000 0.00000 -0.00000 0.00000 1.96770 A16 1.89735 0.00000 -0.00000 0.00000 -0.00000 1.89735 A17 1.85714 0.00000 0.00000 -0.00000 0.00000 1.85714 A18 1.92679 0.00000 -0.00000 0.00000 -0.00000 1.92679 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 -0.00000 -0.00000 0.00000 0.00000 1.89647 A21 1.91525 0.00000 0.00000 0.00000 0.00000 1.91525 A22 1.92452 -0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 -0.00000 -0.00000 -0.00000 -0.00000 1.86985 A24 1.91186 0.00000 -0.00000 -0.00000 -0.00000 1.91185 A25 1.91406 -0.00000 0.00000 -0.00000 0.00000 1.91406 A26 1.92793 0.00000 -0.00000 0.00000 0.00000 1.92793 A27 1.94766 -0.00000 -0.00000 0.00000 0.00000 1.94766 A28 1.93272 0.00000 0.00000 -0.00000 0.00000 1.93272 A29 1.88246 0.00000 0.00000 -0.00000 0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 0.00000 -0.00000 1.90809 A31 1.90145 0.00000 -0.00000 -0.00000 -0.00000 1.90145 A32 1.89020 -0.00000 -0.00000 -0.00000 -0.00000 1.89020 A33 1.92382 -0.00000 -0.00000 0.00000 -0.00000 1.92382 A34 1.92587 0.00000 0.00000 0.00000 0.00000 1.92587 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A37 1.89557 -0.00000 -0.00000 -0.00000 -0.00000 1.89557 A38 1.88809 -0.00000 -0.00000 -0.00000 -0.00000 1.88809 A39 1.98331 0.00000 -0.00000 -0.00000 -0.00000 1.98331 A40 2.14199 -0.00000 -0.00000 -0.00000 -0.00000 2.14199 A41 2.15751 0.00000 0.00000 0.00000 0.00000 2.15752 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10941 0.00000 -0.00000 0.00000 -0.00000 2.10941 A44 2.24536 -0.00000 0.00000 -0.00000 -0.00000 2.24536 A45 1.99024 0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08638 -0.00000 0.00000 -0.00000 0.00000 2.08638 A47 2.20649 0.00000 0.00000 0.00000 0.00000 2.20649 A48 2.11244 -0.00000 -0.00000 0.00000 -0.00000 2.11244 A49 2.09402 0.00000 0.00000 -0.00000 0.00000 2.09402 A50 2.07672 0.00000 -0.00000 -0.00000 -0.00000 2.07672 A51 2.10757 0.00000 0.00000 -0.00000 0.00000 2.10757 A52 2.09802 0.00000 0.00000 -0.00000 0.00000 2.09802 A53 2.07746 -0.00000 -0.00000 0.00000 -0.00000 2.07746 A54 2.08948 0.00000 0.00000 0.00000 0.00000 2.08948 A55 2.09928 -0.00000 -0.00000 -0.00000 -0.00000 2.09928 A56 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A59 2.09558 -0.00000 -0.00000 -0.00000 -0.00000 2.09558 A60 2.08963 0.00000 0.00000 0.00000 0.00000 2.08963 A61 2.09410 -0.00000 -0.00000 0.00000 -0.00000 2.09410 A62 2.09944 -0.00000 -0.00000 -0.00000 -0.00000 2.09944 A63 2.10734 -0.00000 0.00000 -0.00000 0.00000 2.10734 A64 2.08383 0.00000 0.00000 -0.00000 0.00000 2.08383 A65 2.09198 -0.00000 -0.00000 0.00000 -0.00000 2.09198 A66 2.10600 -0.00000 -0.00000 0.00000 -0.00000 2.10600 A67 2.13522 0.00000 0.00000 -0.00000 0.00000 2.13522 A68 2.04186 -0.00000 -0.00000 0.00000 -0.00000 2.04186 A69 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A70 2.09064 0.00000 0.00000 0.00000 0.00000 2.09065 A71 2.10078 -0.00000 -0.00000 -0.00000 -0.00000 2.10078 A72 2.06804 -0.00000 -0.00000 -0.00000 -0.00000 2.06804 A73 2.07462 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0.00023 D116 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D120 0.00061 -0.00000 -0.00000 0.00000 -0.00000 0.00061 D121 3.13817 -0.00000 0.00000 -0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 -0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.775355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978041 7.926451 6.673602 2 9 0 -1.989422 10.819147 2.821695 3 9 0 2.367592 9.376296 -0.054880 4 8 0 1.084488 8.418456 4.469844 5 7 0 1.125854 11.197425 5.089304 6 7 0 2.143078 10.918442 5.935866 7 7 0 2.702400 12.622732 4.566928 8 7 0 -0.492320 7.381523 6.489975 9 7 0 3.769259 4.254676 11.990163 10 6 0 3.060259 11.796404 5.583945 11 6 0 1.480529 12.212806 4.284063 12 6 0 -0.101844 10.427952 5.115855 13 6 0 -0.055091 9.191363 4.179647 14 6 0 -1.351164 8.339213 4.373843 15 6 0 -1.368856 7.117858 3.443968 16 6 0 -1.478307 7.879557 5.803320 17 6 0 -2.193832 7.228728 8.034149 18 6 0 -0.874517 7.012775 7.765492 19 6 0 2.985373 4.722506 11.278663 20 6 0 0.121033 6.429867 8.682281 21 6 0 -0.114465 6.371395 10.060189 22 6 0 0.818208 5.810073 10.914169 23 6 0 2.013887 5.301877 10.397281 24 6 0 2.264423 5.361924 9.023810 25 6 0 1.322502 5.922423 8.178007 26 6 0 0.069758 9.649393 2.729937 27 6 0 1.178932 9.295026 1.966158 28 6 0 1.283350 9.734478 0.658325 29 6 0 0.320500 10.524928 0.057865 30 6 0 -0.791306 10.885704 0.808368 31 6 0 -0.893043 10.445728 2.114677 32 1 0 4.018707 11.847771 6.081363 33 1 0 0.825694 12.618021 3.526302 34 1 0 0.912959 7.973635 5.322940 35 1 0 -2.207700 8.974684 4.140626 36 1 0 -2.744095 7.002956 8.934766 37 1 0 -1.027556 6.782174 10.475294 38 1 0 0.628867 5.770848 11.980418 39 1 0 3.191708 4.967743 8.624670 40 1 0 1.511282 5.963624 7.112563 41 1 0 1.953994 8.677637 2.398873 42 1 0 0.440846 10.847470 -0.969075 43 1 0 -1.579816 11.502629 0.394554 44 1 0 -0.929732 11.081079 4.841281 45 1 0 -0.240096 10.104679 6.146833 46 1 0 -0.486677 6.499193 3.616886 47 1 0 -2.259793 6.513956 3.627451 48 1 0 -1.377169 7.427785 2.397711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917544 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647877 4.234222 4.799681 0.000000 5 N 5.481900 3.871704 5.596522 2.847474 0.000000 6 N 5.976799 5.175469 6.190126 3.085411 1.352495 7 N 7.665543 5.320898 5.657964 4.505885 2.188579 8 N 2.551367 5.245460 7.415750 2.764505 4.375097 9 N 9.342045 12.661575 13.163537 9.005568 10.139586 10 C 7.254306 5.838180 6.175197 4.068835 2.084555 11 C 6.630353 4.015142 5.259192 3.819483 1.343580 12 C 4.117838 2.996524 5.825856 2.421319 1.449150 13 C 4.045176 2.869730 4.882091 1.407210 2.499279 14 C 2.847102 2.994429 5.875226 2.438832 3.849270 15 C 3.697815 3.804191 5.594955 2.960216 5.057033 16 C 1.734586 4.218118 7.165870 2.938791 4.277818 17 C 1.718398 6.332659 9.531581 4.986694 5.953401 18 C 2.540047 6.338186 8.789523 4.083495 5.354881 19 C 8.187439 11.551533 12.267380 7.977056 9.148254 20 C 3.984823 7.620122 9.490335 4.756822 6.053821 21 C 4.699707 8.700216 10.839957 6.072883 7.038370 22 C 6.072312 9.922789 11.637808 6.957290 7.940230 23 C 6.758219 10.190989 11.223799 6.761017 7.982525 24 C 6.291559 9.292078 9.927157 5.610102 7.129499 25 C 4.977353 7.977270 8.988987 4.476305 6.115914 26 C 5.273529 2.370014 3.620750 2.360542 3.013032 27 C 6.427554 3.618475 2.346085 2.654380 3.657319 28 C 7.590255 4.070346 1.346305 4.037219 4.668897 29 C 7.835843 3.614009 2.350033 4.948380 5.139672 30 C 6.923868 2.343800 3.605848 4.797116 4.700967 31 C 5.610506 1.356969 4.059853 3.683378 3.672792 32 H 8.042511 6.912389 6.818200 4.792372 3.126616 33 H 6.810633 3.414279 5.070611 4.312029 2.133346 34 H 4.119028 4.772524 5.744943 0.977272 3.239249 35 H 2.847488 2.277996 6.220680 3.355038 4.117420 36 H 2.453658 7.245859 10.610175 6.049563 6.881689 37 H 4.423417 8.706314 11.364025 6.572943 7.289753 38 H 6.768952 10.780675 12.683486 7.976599 8.785339 39 H 7.115225 9.734349 9.769805 5.797445 7.454897 40 H 4.919289 7.364957 7.984475 3.632123 5.624483 41 H 6.569822 4.507258 2.584588 2.261003 3.778038 42 H 8.867449 4.502992 2.590840 5.991345 6.107017 43 H 7.360063 2.554592 4.506142 5.763561 5.427199 44 H 4.183856 2.295709 6.144186 3.359257 2.073761 45 H 3.538150 3.824545 6.766966 2.722161 2.044084 46 H 4.193742 4.642474 5.468678 2.622912 5.180893 47 H 3.433666 4.388281 6.570026 3.939665 5.961082 48 H 4.592897 3.472168 4.882124 3.366738 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445465 6.432311 0.000000 9 N 9.149030 11.236858 7.628256 0.000000 10 C 1.317531 1.358383 5.738718 9.920684 0.000000 11 C 2.200636 1.319478 5.665640 11.311679 2.087734 12 C 2.439810 3.603078 3.364730 10.017528 3.477164 13 C 3.301372 4.419055 2.967205 10.000034 4.296941 14 C 4.615416 5.900611 2.476449 10.045422 5.733862 15 C 5.743490 6.938286 3.180565 10.374752 6.788620 16 C 4.729358 6.442414 1.300655 8.885591 5.999034 17 C 6.068408 8.067838 2.302817 7.749418 7.380559 18 C 5.263805 7.382193 1.381662 6.857085 6.566941 19 C 8.224632 10.370199 6.488162 1.157399 9.081600 20 C 5.637266 7.870907 2.467398 5.383594 6.858459 21 C 6.540809 8.785777 3.729552 4.825827 7.716629 22 C 7.254945 9.499999 4.874467 3.505100 8.323115 23 C 7.174031 9.384135 5.086555 2.591376 8.151195 24 C 6.358068 8.530824 4.254261 3.505677 7.339521 25 C 5.537216 7.735513 2.876110 4.827061 6.652264 26 C 4.023322 4.375624 4.426856 11.337595 4.658124 27 C 4.395865 4.489831 5.188400 11.515015 4.783791 28 C 5.476618 5.062894 6.534337 12.830375 5.627671 29 C 6.166647 5.514153 7.205118 13.913653 6.297658 30 C 5.907868 5.417566 6.682016 13.776857 6.202424 31 C 4.903363 4.866219 5.356601 12.553541 5.430354 32 H 2.098287 2.150987 6.361109 9.624511 1.081058 33 H 3.229561 2.145914 6.159662 12.257530 3.146781 34 H 3.249732 5.038627 1.920255 8.151132 4.392333 35 H 5.092185 6.131808 3.316645 10.936989 6.147899 36 H 6.943262 8.962377 3.345266 7.701446 8.239883 37 H 6.911443 9.106782 4.065521 5.629610 8.110366 38 H 8.082523 10.305712 5.830634 3.487252 9.117777 39 H 6.613631 8.677762 4.894417 3.488348 7.476222 40 H 5.131667 7.227915 2.532287 5.640030 6.225538 41 H 4.191334 4.563371 4.939786 10.716837 4.592953 42 H 7.112020 6.238069 8.277742 14.915934 7.120664 43 H 6.701295 6.082821 7.437764 14.683446 6.967523 44 H 3.265996 3.955294 4.073848 10.944716 4.121076 45 H 2.527100 4.182700 2.756255 9.189231 3.751150 46 H 5.641191 6.969255 3.005525 9.657257 6.671620 47 H 6.641803 7.926104 3.474288 10.554087 7.748231 48 H 6.090597 6.952400 4.187090 11.338848 6.994833 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390892 1.551717 0.000000 14 C 4.799090 2.544447 1.563227 0.000000 15 C 5.897733 3.918833 2.562542 1.535151 0.000000 16 C 5.462591 2.976840 2.526400 1.506936 2.481675 17 C 7.239137 4.809146 4.825281 3.916773 4.665045 18 C 6.686322 4.391016 4.275042 3.672861 4.350975 19 C 10.358261 8.947805 8.922507 8.919791 9.277902 20 C 7.391544 5.362252 5.284940 4.937166 5.489356 21 C 8.368376 6.395487 6.522003 6.142985 6.775329 22 C 9.240777 7.469387 7.586142 7.340204 7.892873 23 C 9.242123 7.658095 7.620219 7.538620 7.942877 24 C 8.367453 6.821728 6.596262 6.599918 6.886121 25 C 7.399777 5.630749 5.345149 5.240328 5.575267 26 C 3.313106 2.515593 1.525463 2.537325 2.998019 27 C 3.738594 3.583922 2.536354 3.621038 3.662678 28 C 4.396245 4.719031 3.806062 4.763665 4.651957 29 C 4.696312 5.076519 4.348396 5.118543 5.091929 30 C 4.359230 4.386267 3.844258 4.417088 4.634287 31 C 3.669147 3.103769 2.557283 3.122677 3.614988 32 H 3.131435 4.463971 5.221960 6.637855 7.638964 33 H 1.080374 2.860666 3.597865 4.874960 5.922384 34 H 4.401360 2.663903 1.930570 2.482073 3.077267 35 H 4.910096 2.738191 2.163839 1.091726 2.153322 36 H 8.162047 5.770283 5.884813 4.952561 5.661567 37 H 8.608925 6.547688 6.810657 6.305299 7.047603 38 H 10.072638 8.327351 8.545159 8.269039 8.869966 39 H 8.617420 7.278265 6.938220 7.076300 7.229205 40 H 6.859565 5.149684 4.633986 4.619266 4.804794 41 H 4.034295 3.830413 2.733403 3.865114 3.816604 42 H 5.526349 6.123470 5.431204 6.168421 6.054748 43 H 4.999835 5.062610 4.689741 5.088637 5.345059 44 H 2.720414 1.089663 2.184900 2.813171 4.225214 45 H 3.297675 1.089281 2.176739 2.737669 4.183381 46 H 6.079506 4.222576 2.784015 2.169331 1.091277 47 H 6.848214 4.710780 3.511999 2.171237 1.091848 48 H 5.883977 4.244498 2.834324 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605466 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717579 3.027149 2.500937 3.716518 1.399110 22 C 5.973066 4.402213 3.771734 2.451992 2.418991 23 C 6.320153 5.196350 4.265720 1.433977 2.792218 24 C 5.542388 4.933602 3.763193 2.452139 2.418940 25 C 4.161015 3.753897 2.487154 3.717392 1.398328 26 C 3.869692 6.254449 5.761963 10.288622 6.767450 27 C 4.877324 7.243317 6.561828 10.530617 7.377980 28 C 6.126864 8.530672 7.910492 11.866269 8.755302 29 C 6.576014 8.989322 8.553993 12.910304 9.549339 30 C 5.870131 8.219031 7.962918 12.723025 9.093148 31 C 4.531431 6.861581 6.611900 11.479374 7.764594 32 H 6.785367 7.984020 7.082169 8.879701 7.163122 33 H 5.739885 7.647399 7.230507 11.273973 8.085414 34 H 2.440855 4.190190 3.175591 7.094742 3.780944 35 H 2.120347 4.267093 4.331987 9.797989 5.703133 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820245 2.742042 2.723899 4.581619 2.158302 38 H 6.858817 5.066170 4.644152 2.672938 3.401456 39 H 6.184474 5.870674 4.631903 2.673274 3.401496 40 H 3.784516 4.022149 2.686833 4.590174 2.148067 41 H 4.899784 7.145638 6.290694 9.775350 6.920508 42 H 7.639175 10.054594 9.629523 13.928276 10.619141 43 H 6.510892 8.775344 8.659501 13.611571 9.864696 44 H 3.387654 5.160714 5.010504 9.858975 6.123003 45 H 2.569501 3.956026 3.547170 8.105992 4.479191 46 H 2.769338 4.791536 4.198228 8.597359 5.102191 47 H 2.685143 4.464778 4.392174 9.447862 5.588087 48 H 3.436932 5.698772 5.407214 10.257759 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031925 9.070954 9.026001 7.925389 6.718716 27 C 8.702519 9.609470 9.366227 8.152179 7.069804 28 C 10.082623 10.990890 10.725153 9.490157 8.430832 29 C 10.839166 11.846388 11.706893 10.527280 9.387427 30 C 10.316651 11.422774 11.445325 10.360652 9.133122 31 C 8.963121 10.092014 10.174034 9.140612 7.882443 32 H 7.931259 8.369767 8.092909 7.334965 6.839239 33 H 9.088230 10.046332 10.106835 9.216479 8.168000 34 H 5.105321 5.995983 5.839458 4.726936 3.539294 35 H 6.797057 8.065467 8.393869 7.543037 6.170825 36 H 2.929232 4.246293 5.260324 5.271259 4.275213 37 H 1.083876 2.131768 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263960 9.056666 8.681812 7.414857 6.433380 42 H 11.915884 12.912368 12.744493 11.544453 10.426050 43 H 11.040894 12.199099 12.305226 11.267232 10.007213 44 H 7.076920 8.229141 8.540094 7.772060 6.543550 45 H 5.409949 6.503164 6.798062 6.086324 4.904962 46 H 6.455311 7.444995 7.325309 6.172258 4.940610 47 H 6.782542 7.941398 8.097165 7.135573 5.821539 48 H 7.837343 8.942411 8.944935 7.837995 6.554858 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626644 5.613888 6.430982 7.190910 7.201824 33 H 3.165184 3.687970 4.092623 4.082440 3.605937 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762624 4.037351 4.989102 5.046185 4.094156 36 H 7.308988 8.318967 9.601094 10.029726 9.215609 37 H 8.331602 9.142669 10.508533 11.151156 10.504486 38 H 10.046249 10.630512 12.013680 12.839145 12.369047 39 H 8.149374 8.192217 9.477671 10.607369 10.582118 40 H 5.905108 6.139559 7.478536 8.484824 8.322960 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739796 3.987829 4.920182 4.975284 4.040015 45 H 3.460993 4.488565 5.708035 6.129144 5.423379 46 H 3.319647 3.649087 4.727911 5.433664 5.217475 47 H 4.007905 4.724307 5.633945 5.957160 5.405170 48 H 2.671987 3.194759 3.927424 4.236656 3.850513 31 32 33 34 35 31 C 0.000000 32 H 6.467272 0.000000 33 H 3.108955 4.161364 0.000000 34 H 4.434619 5.022928 4.980547 0.000000 35 H 2.827855 7.126657 4.780458 3.484032 0.000000 36 H 7.860833 8.794864 8.574604 5.230826 5.211450 37 H 9.129054 8.392358 9.261756 5.633109 6.806457 38 H 11.022865 9.122437 10.880928 7.018189 8.931574 39 H 9.437877 7.381539 9.493057 5.012933 8.081821 40 H 7.130842 6.478714 7.590277 2.756970 5.632914 41 H 3.363411 5.279538 4.250975 3.182694 4.521243 42 H 3.383811 7.969339 4.846790 6.933345 6.052368 43 H 2.132492 7.987640 4.103466 6.554138 4.562653 44 H 2.799890 5.158747 2.678224 3.644683 2.561449 45 H 4.098894 4.602180 3.784175 2.559235 3.028732 46 H 4.242276 7.414810 6.258640 2.653974 3.060111 47 H 4.428919 8.595977 6.840327 3.882229 2.514209 48 H 3.069604 7.888032 5.750207 3.754944 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.708605 2.455996 0.000000 39 H 6.282675 4.951682 4.298159 0.000000 40 H 4.744351 4.292281 4.950942 2.470238 0.000000 41 H 8.221587 8.815384 10.100068 7.352264 5.457173 42 H 11.090996 12.233413 13.910313 11.583538 9.503192 43 H 9.723057 11.144909 13.113499 11.541533 9.239433 44 H 6.056370 7.087472 9.032999 8.286928 6.107833 45 H 4.864490 5.513139 7.319010 6.656205 4.598728 46 H 5.799100 6.885520 8.468978 6.399512 4.061827 47 H 5.351753 6.962995 8.869533 7.555252 5.164289 48 H 6.691939 8.110880 9.929647 8.105643 5.719856 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478590 5.974386 4.513723 0.000000 45 H 4.571398 7.186902 6.069418 1.770147 0.000000 46 H 3.490851 6.387397 6.050847 4.763310 4.411458 47 H 4.893559 6.870287 5.983381 4.909283 4.829052 48 H 3.557918 5.131732 4.545114 4.417895 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299191 0.0724514 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4531247750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000005 -0.000008 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3447 1082. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1014. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1333 708. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000050 0.000000718 0.000000256 2 9 0.000000344 0.000001101 0.000000646 3 9 -0.000000322 0.000000404 -0.000000089 4 8 -0.000000136 -0.000000068 -0.000000111 5 7 0.000000603 -0.000000216 0.000000419 6 7 0.000000767 -0.000000542 0.000000273 7 7 0.000001123 -0.000000492 0.000000498 8 7 -0.000000190 0.000000026 -0.000000184 9 7 -0.000000552 -0.000002061 -0.000001190 10 6 0.000000872 -0.000000754 0.000000246 11 6 0.000000910 -0.000000121 0.000000503 12 6 0.000000472 0.000000156 0.000000377 13 6 0.000000063 0.000000359 0.000000173 14 6 -0.000000159 0.000000612 0.000000183 15 6 -0.000000624 0.000000833 -0.000000071 16 6 -0.000000242 0.000000495 -0.000000013 17 6 -0.000000022 0.000000274 0.000000002 18 6 -0.000000271 -0.000000129 0.000000114 19 6 -0.000000160 -0.000001900 -0.000000719 20 6 -0.000000214 -0.000000497 -0.000000393 21 6 -0.000000091 -0.000000641 -0.000000365 22 6 -0.000000273 -0.000001022 -0.000000475 23 6 -0.000000480 -0.000001277 -0.000000801 24 6 -0.000000494 -0.000001160 -0.000000946 25 6 -0.000000453 -0.000000772 -0.000000556 26 6 0.000000016 0.000000569 0.000000217 27 6 -0.000000172 0.000000389 0.000000074 28 6 -0.000000195 0.000000583 0.000000140 29 6 -0.000000036 0.000000971 0.000000324 30 6 0.000000137 0.000001130 0.000000556 31 6 0.000000205 0.000000899 0.000000462 32 1 0.000000962 -0.000001113 0.000000194 33 1 0.000000913 0.000000208 0.000000634 34 1 -0.000000153 -0.000000121 -0.000000169 35 1 -0.000000011 0.000000929 0.000000359 36 1 -0.000000031 0.000000239 0.000000061 37 1 0.000000075 -0.000000481 -0.000000154 38 1 -0.000000036 -0.000001204 -0.000000499 39 1 -0.000000634 -0.000001396 -0.000000932 40 1 -0.000000532 -0.000000651 -0.000000576 41 1 -0.000000285 0.000000101 -0.000000148 42 1 -0.000000047 0.000001103 0.000000394 43 1 0.000000270 0.000001412 0.000000728 44 1 0.000000649 0.000000444 0.000000584 45 1 0.000000501 0.000000070 0.000000328 46 1 -0.000000747 0.000000550 -0.000000269 47 1 -0.000000740 0.000001039 -0.000000079 48 1 -0.000000626 0.000001004 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000615 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 0.000000063 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 40 DE= 3.64D-12 DEPred=-2.78D-11 R=-1.31D-01 Trust test=-1.31D-01 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00297 0.00391 0.00406 0.00699 Eigenvalues --- 0.00870 0.00999 0.01434 0.01518 0.01647 Eigenvalues --- 0.01821 0.01910 0.02048 0.02123 0.02126 Eigenvalues --- 0.02177 0.02189 0.02218 0.02222 0.02229 Eigenvalues --- 0.02239 0.02239 0.02260 0.02263 0.02269 Eigenvalues --- 0.02282 0.02297 0.02301 0.02335 0.02422 Eigenvalues --- 0.02504 0.02564 0.02621 0.03218 0.04372 Eigenvalues --- 0.04651 0.04929 0.05178 0.05408 0.05526 Eigenvalues --- 0.05612 0.05992 0.06729 0.06779 0.07021 Eigenvalues --- 0.07414 0.08437 0.08558 0.09542 0.12696 Eigenvalues --- 0.15078 0.15746 0.15807 0.15984 0.15991 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16016 0.16075 0.16232 0.17225 0.17318 Eigenvalues --- 0.18769 0.19367 0.21102 0.22027 0.22226 Eigenvalues --- 0.22921 0.23046 0.23269 0.23368 0.23729 Eigenvalues --- 0.24166 0.24523 0.24658 0.24851 0.24993 Eigenvalues --- 0.24999 0.25195 0.25718 0.25893 0.26407 Eigenvalues --- 0.27449 0.29167 0.29622 0.30213 0.30770 Eigenvalues --- 0.32345 0.33074 0.34016 0.34520 0.34675 Eigenvalues --- 0.34710 0.34801 0.34946 0.35104 0.35484 Eigenvalues --- 0.35532 0.35569 0.35596 0.35608 0.35682 Eigenvalues --- 0.35849 0.35938 0.36035 0.36291 0.36424 Eigenvalues --- 0.38702 0.40470 0.40677 0.42446 0.42761 Eigenvalues --- 0.43337 0.43701 0.46022 0.46093 0.46837 Eigenvalues --- 0.47022 0.47193 0.47313 0.47528 0.47908 Eigenvalues --- 0.48308 0.48650 0.49768 0.51493 0.52123 Eigenvalues --- 0.52667 0.53314 0.54013 0.55901 0.60029 Eigenvalues --- 0.64923 0.66897 1.30538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-9.03112695D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29468232D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 -0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 0.00000 0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 -0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 0.00000 0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 -0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 0.00000 0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 -0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 -0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 -0.00000 0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.543682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978029 7.926486 6.673614 2 9 0 -1.989433 10.819127 2.821681 3 9 0 2.367609 9.376310 -0.054869 4 8 0 1.084492 8.418472 4.469853 5 7 0 1.125837 11.197437 5.089307 6 7 0 2.143048 10.918471 5.935889 7 7 0 2.702385 12.622746 4.566937 8 7 0 -0.492319 7.381515 6.489972 9 7 0 3.769253 4.254633 11.990143 10 6 0 3.060230 11.796434 5.583973 11 6 0 1.480520 12.212809 4.284058 12 6 0 -0.101859 10.427960 5.115851 13 6 0 -0.055092 9.191367 4.179647 14 6 0 -1.351160 8.339208 4.373841 15 6 0 -1.368836 7.117847 3.443972 16 6 0 -1.478305 7.879559 5.803321 17 6 0 -2.193821 7.228762 8.034162 18 6 0 -0.874512 7.012785 7.765494 19 6 0 2.985369 4.722473 11.278647 20 6 0 0.121036 6.429867 8.682280 21 6 0 -0.114439 6.371432 10.060193 22 6 0 0.818232 5.810100 10.914168 23 6 0 2.013886 5.301855 10.397270 24 6 0 2.264399 5.361863 9.023793 25 6 0 1.322481 5.922374 8.177995 26 6 0 0.069759 9.649393 2.729935 27 6 0 1.178940 9.295034 1.966164 28 6 0 1.283360 9.734483 0.658329 29 6 0 0.320505 10.524922 0.057863 30 6 0 -0.791308 10.885689 0.808359 31 6 0 -0.893047 10.445717 2.114669 32 1 0 4.018669 11.847813 6.081408 33 1 0 0.825697 12.618009 3.526279 34 1 0 0.912960 7.973644 5.322945 35 1 0 -2.207699 8.974670 4.140616 36 1 0 -2.744079 7.003005 8.934784 37 1 0 -1.027510 6.782250 10.475304 38 1 0 0.628909 5.770905 11.980421 39 1 0 3.191664 4.967644 8.624644 40 1 0 1.511242 5.963546 7.112546 41 1 0 1.954006 8.677654 2.398885 42 1 0 0.440853 10.847462 -0.969077 43 1 0 -1.579822 11.502606 0.394539 44 1 0 -0.929748 11.081082 4.841268 45 1 0 -0.240116 10.104689 6.146828 46 1 0 -0.486653 6.499191 3.616898 47 1 0 -2.259769 6.513939 3.627453 48 1 0 -1.377146 7.427769 2.397714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917529 0.000000 3 F 8.714949 5.416648 0.000000 4 O 4.647870 4.234222 4.799682 0.000000 5 N 5.481868 3.871712 5.596521 2.847469 0.000000 6 N 5.976759 5.175477 6.190143 3.085417 1.352494 7 N 7.665510 5.320913 5.657961 4.505876 2.188579 8 N 2.551367 5.245463 7.415750 2.764507 4.375106 9 N 9.342044 12.661586 13.163529 9.005568 10.139611 10 C 7.254267 5.838192 6.175214 4.068837 2.084555 11 C 6.630325 4.015155 5.259177 3.819470 1.343580 12 C 4.117810 2.996525 5.825855 2.421319 1.449150 13 C 4.045165 2.869730 4.882091 1.407209 2.499278 14 C 2.847104 2.994427 5.875227 2.438832 3.849270 15 C 3.697835 3.804190 5.594959 2.960215 5.057032 16 C 1.734586 4.218114 7.165871 2.938791 4.277813 17 C 1.718398 6.332650 9.531581 4.986687 5.953375 18 C 2.540047 6.338185 8.789521 4.083492 5.354875 19 C 8.187439 11.551543 12.267372 7.977056 9.148276 20 C 3.984823 7.620125 9.490331 4.756820 6.053825 21 C 4.699708 8.700210 10.839942 6.072867 7.038346 22 C 6.072313 9.922786 11.637792 6.957277 7.940216 23 C 6.758218 10.190996 11.223792 6.761017 7.982543 24 C 6.291557 9.292094 9.927162 5.610117 7.129546 25 C 4.977350 7.977285 8.988995 4.476323 6.115959 26 C 5.273521 2.370014 3.620749 2.360543 3.013034 27 C 6.427551 3.618475 2.346085 2.654381 3.657318 28 C 7.590254 4.070346 1.346304 4.037220 4.668898 29 C 7.835839 3.614009 2.350033 4.948380 5.139676 30 C 6.923861 2.343800 3.605848 4.797116 4.700972 31 C 5.610496 1.356969 4.059852 3.683378 3.672798 32 H 8.042469 6.912402 6.818227 4.792377 3.126616 33 H 6.810613 3.414292 5.070576 4.312009 2.133346 34 H 4.119021 4.772524 5.744942 0.977273 3.239251 35 H 2.847487 2.277993 6.220680 3.355038 4.117423 36 H 2.453658 7.245848 10.610175 6.049556 6.881657 37 H 4.423420 8.706298 11.364001 6.572916 7.289701 38 H 6.768954 10.780668 12.683463 7.976579 8.785309 39 H 7.115222 9.734373 9.769819 5.797472 7.454970 40 H 4.919284 7.364980 7.984496 3.632163 5.624558 41 H 6.569820 4.507258 2.584588 2.261004 3.778034 42 H 8.867446 4.502993 2.590840 5.991346 6.107021 43 H 7.360055 2.554592 4.506142 5.763561 5.427206 44 H 4.183829 2.295711 6.144182 3.359257 2.073762 45 H 3.538113 3.824544 6.766965 2.722162 2.044083 46 H 4.193762 4.642475 5.468683 2.622912 5.180891 47 H 3.433698 4.388280 6.570030 3.939665 5.961082 48 H 4.592915 3.472169 4.882127 3.366737 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445472 6.432316 0.000000 9 N 9.149059 11.236881 7.628255 0.000000 10 C 1.317531 1.358383 5.738724 9.920710 0.000000 11 C 2.200636 1.319478 5.665647 11.311703 2.087734 12 C 2.439809 3.603078 3.364743 10.017553 3.477164 13 C 3.301377 4.419053 2.967209 10.000040 4.296945 14 C 4.615418 5.900611 2.476447 10.045418 5.733864 15 C 5.743493 6.938285 3.180552 10.374728 6.788623 16 C 4.729350 6.442408 1.300656 8.885591 5.999026 17 C 6.068371 8.067808 2.302817 7.749418 7.380522 18 C 5.263792 7.382182 1.381662 6.857084 6.566927 19 C 8.224656 10.370219 6.488161 1.157399 9.081622 20 C 5.637265 7.870905 2.467398 5.383594 6.858455 21 C 6.540772 8.785743 3.729550 4.825827 7.716587 22 C 7.254920 9.499974 4.874464 3.505100 8.323084 23 C 7.174049 9.384149 5.086553 2.591377 8.151210 24 C 6.358126 8.530874 4.254261 3.505678 7.339578 25 C 5.537270 7.735558 2.876111 4.827062 6.652316 26 C 4.023335 4.375628 4.426858 11.337598 4.658136 27 C 4.395880 4.489829 5.188401 11.515013 4.783806 28 C 5.476635 5.062895 6.534337 12.830371 5.627689 29 C 6.166663 5.514161 7.205118 13.913652 6.297677 30 C 5.907882 5.417579 6.682017 13.776861 6.202442 31 C 4.903375 4.866230 5.356603 12.553547 5.430369 32 H 2.098286 2.150987 6.361113 9.624538 1.081058 33 H 3.229561 2.145915 6.159668 12.257552 3.146781 34 H 3.249742 5.038624 1.920255 8.151134 4.392337 35 H 5.092187 6.131813 3.316647 10.936991 6.147903 36 H 6.943217 8.962340 3.345266 7.701445 8.239837 37 H 6.911371 9.106717 4.065516 5.629611 8.110288 38 H 8.082477 10.305667 5.830631 3.487253 9.117723 39 H 6.613724 8.677843 4.894419 3.488348 7.476318 40 H 5.131763 7.227993 2.532291 5.640030 6.225632 41 H 4.191348 4.563362 4.939785 10.716831 4.592963 42 H 7.112036 6.238078 8.277742 14.915932 7.120685 43 H 6.701308 6.082838 7.437766 14.683452 6.967542 44 H 3.265993 3.955296 4.073863 10.944744 4.121075 45 H 2.527095 4.182699 2.756271 9.189262 3.751145 46 H 5.641195 6.969251 3.005508 9.657225 6.671623 47 H 6.641805 7.926103 3.474274 10.554058 7.748233 48 H 6.090603 6.952401 4.187079 11.338823 6.994840 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390888 1.551717 0.000000 14 C 4.799090 2.544448 1.563227 0.000000 15 C 5.897729 3.918833 2.562542 1.535151 0.000000 16 C 5.462587 2.976838 2.526398 1.506936 2.481676 17 C 7.239115 4.809128 4.825273 3.916774 4.665055 18 C 6.686316 4.391016 4.275040 3.672860 4.350971 19 C 10.358281 8.947828 8.922512 8.919787 9.277879 20 C 7.391547 5.362261 5.284941 4.937164 5.489344 21 C 8.368352 6.395474 6.521992 6.142981 6.775324 22 C 9.240762 7.469383 7.586134 7.340199 7.892863 23 C 9.242139 7.658114 7.620223 7.538616 7.942857 24 C 8.367498 6.821768 6.596278 6.599917 6.886093 25 C 7.399818 5.630788 5.345167 5.240327 5.575241 26 C 3.313102 2.515593 1.525463 2.537326 2.998021 27 C 3.738582 3.583921 2.536354 3.621039 3.662680 28 C 4.396235 4.719030 3.806062 4.763667 4.651961 29 C 4.696310 5.076518 4.348396 5.118543 5.091932 30 C 4.359235 4.386267 3.844259 4.417088 4.634289 31 C 3.669153 3.103770 2.557283 3.122677 3.614989 32 H 3.131436 4.463970 5.221966 6.637858 7.638969 33 H 1.080374 2.860667 3.597855 4.874957 5.922376 34 H 4.401356 2.663909 1.930571 2.482071 3.077258 35 H 4.910100 2.738192 2.163839 1.091726 2.153322 36 H 8.162019 5.770260 5.884803 4.952562 5.661581 37 H 8.608874 6.547653 6.810634 6.305293 7.047606 38 H 10.072606 8.327335 8.545145 8.269034 8.869960 39 H 8.617490 7.278322 6.938246 7.076300 7.229170 40 H 6.859635 5.149746 4.634019 4.619267 4.804758 41 H 4.034277 3.830412 2.733403 3.865116 3.816606 42 H 5.526347 6.123469 5.431204 6.168422 6.054751 43 H 4.999844 5.062611 4.689741 5.088637 5.345061 44 H 2.720419 1.089663 2.184900 2.813175 4.225218 45 H 3.297677 1.089281 2.176739 2.737668 4.183379 46 H 6.079499 4.222576 2.784015 2.169331 1.091277 47 H 6.848212 4.710781 3.511999 2.171237 1.091848 48 H 5.883975 4.244499 2.834324 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737621 6.605466 5.699689 0.000000 20 C 3.598319 2.533151 1.473569 4.226195 0.000000 21 C 4.717578 3.027152 2.500937 3.716518 1.399110 22 C 5.973065 4.402215 3.771734 2.451992 2.418991 23 C 6.320152 5.196349 4.265719 1.433977 2.792218 24 C 5.542388 4.933600 3.763193 2.452139 2.418940 25 C 4.161016 3.753894 2.487153 3.717392 1.398328 26 C 3.869691 6.254443 5.761961 10.288625 6.767450 27 C 4.877324 7.243314 6.561826 10.530615 7.377978 28 C 6.126865 8.530670 7.910490 11.866265 8.755300 29 C 6.576013 8.989319 8.553991 12.910303 9.549337 30 C 5.870130 8.219026 7.962916 12.723029 9.093148 31 C 4.531429 6.861575 6.611898 11.479379 7.764595 32 H 6.785358 7.983978 7.082150 8.879723 7.163115 33 H 5.739882 7.647383 7.230504 11.273992 8.085418 34 H 2.440852 4.190183 3.175587 7.094743 3.780942 35 H 2.120347 4.267094 4.331989 9.797991 5.703134 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820242 2.742048 2.723899 4.581620 2.158302 38 H 6.858815 5.066174 4.644152 2.672939 3.401456 39 H 6.184475 5.870671 4.631903 2.673274 3.401496 40 H 3.784517 4.022144 2.686832 4.590175 2.148067 41 H 4.899785 7.145635 6.290691 9.775344 6.920504 42 H 7.639175 10.054592 9.629521 13.928274 10.619139 43 H 6.510890 8.775339 8.659500 13.611576 9.864697 44 H 3.387655 5.160699 5.010508 9.859001 6.123015 45 H 2.569496 3.956001 3.547169 8.106021 4.479204 46 H 2.769338 4.791547 4.198222 8.597329 5.102174 47 H 2.685145 4.464796 4.392171 9.447835 5.588074 48 H 3.436933 5.698781 5.407210 10.257736 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405698 1.398244 0.000000 24 C 2.784282 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031913 9.070945 9.026003 7.925402 6.718730 27 C 8.702505 9.609457 9.366225 8.152189 7.069815 28 C 10.082609 10.990876 10.725149 9.490165 8.430841 29 C 10.839154 11.846377 11.706892 10.527289 9.387436 30 C 10.316642 11.422767 11.445328 10.360664 9.133134 31 C 8.963112 10.092007 10.174038 9.140625 7.882457 32 H 7.931208 8.369728 8.092922 7.335028 6.839293 33 H 9.088213 10.046322 10.106850 9.216517 8.168035 34 H 5.105306 5.995971 5.839458 4.726951 3.539312 35 H 6.797057 8.065468 8.393871 7.543040 6.170828 36 H 2.929239 4.246298 5.260324 5.271255 4.275208 37 H 1.083876 2.131769 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403650 2.154312 1.083766 2.145892 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263944 9.056649 8.681807 7.414865 6.433390 42 H 11.915872 12.912357 12.744491 11.544461 10.426059 43 H 11.040886 12.199094 12.305230 11.267244 10.007225 44 H 7.076914 8.229143 8.540117 7.772101 6.543589 45 H 5.409938 6.503163 6.798088 6.086372 4.905009 46 H 6.455301 7.444979 7.325281 6.172221 4.940576 47 H 6.782543 7.941390 8.097140 7.135535 5.821502 48 H 7.837338 8.942400 8.944915 7.837968 6.554834 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823012 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713582 2.389442 1.382162 32 H 5.626660 5.613908 6.431007 7.190935 7.201847 33 H 3.165168 3.687941 4.092593 4.082419 3.605929 34 H 3.200441 3.617291 4.999639 5.880571 5.636135 35 H 2.762623 4.037351 4.989101 5.046184 4.094154 36 H 7.308981 8.318963 9.601091 10.029722 9.215603 37 H 8.331581 9.142646 10.508511 11.151135 10.504467 38 H 10.046233 10.630493 12.013660 12.839128 12.369034 39 H 8.149396 8.192236 9.477688 10.607386 10.582138 40 H 5.905135 6.139584 7.478558 8.484844 8.322981 41 H 2.145753 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144059 1.083107 2.163091 43 H 3.407286 3.867059 3.375449 2.163437 1.083323 44 H 2.739795 3.987826 4.920179 4.975280 4.040012 45 H 3.460993 4.488565 5.708034 6.129143 5.423378 46 H 3.319649 3.649091 4.727916 5.433668 5.217478 47 H 4.007906 4.724309 5.633948 5.957162 5.405171 48 H 2.671988 3.194760 3.927427 4.236660 3.850516 31 32 33 34 35 31 C 0.000000 32 H 6.467290 0.000000 33 H 3.108951 4.161365 0.000000 34 H 4.434619 5.022935 4.980537 0.000000 35 H 2.827853 7.126660 4.780462 3.484031 0.000000 36 H 7.860825 8.794810 8.574585 5.230819 5.211451 37 H 9.129036 8.392268 9.261717 5.633085 6.806455 38 H 11.022853 9.122370 10.880905 7.018172 8.931574 39 H 9.437899 7.381647 9.493114 5.012958 8.081825 40 H 7.130866 6.478814 7.590334 2.757011 5.632918 41 H 3.363411 5.279556 4.250942 3.182693 4.521243 42 H 3.383811 7.969366 4.846769 6.933344 6.052367 43 H 2.132492 7.987662 4.103467 6.554138 4.562651 44 H 2.799889 5.158745 2.678232 3.644689 2.561454 45 H 4.098893 4.602175 3.784179 2.559243 3.028731 46 H 4.242278 7.414815 6.258627 2.653964 3.060111 47 H 4.428919 8.595980 6.840322 3.882221 2.514209 48 H 3.069606 7.888042 5.750198 3.754936 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.317012 0.000000 38 H 4.708612 2.455997 0.000000 39 H 6.282669 4.951683 4.298160 0.000000 40 H 4.744343 4.292281 4.950942 2.470238 0.000000 41 H 8.221584 8.815358 10.100045 7.352282 5.457200 42 H 11.090993 12.233393 13.910295 11.583554 9.503211 43 H 9.723050 11.144893 13.113488 11.541553 9.239453 44 H 6.056351 7.087445 9.032990 8.286984 6.107890 45 H 4.864461 5.513102 7.318996 6.656270 4.598798 46 H 5.799114 6.885520 8.468967 6.399467 4.061780 47 H 5.351776 6.963010 8.869534 7.555201 5.164236 48 H 6.691952 8.110882 9.929639 8.105609 5.719824 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478587 5.974382 4.513721 0.000000 45 H 4.571398 7.186901 6.069416 1.770147 0.000000 46 H 3.490855 6.387402 6.050850 4.763312 4.411456 47 H 4.893561 6.870290 5.983382 4.909287 4.829051 48 H 3.557919 5.131736 4.545117 4.417898 4.744955 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299191 0.0724513 0.0654873 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4531319711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000005 0.000014 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3559 2387. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2074 1020. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000384 0.000000746 0.000000327 2 9 0.000000467 0.000001101 0.000000589 3 9 -0.000000136 0.000000323 -0.000000225 4 8 0.000000012 -0.000000175 -0.000000079 5 7 0.000000685 0.000000272 0.000000180 6 7 0.000000747 -0.000000456 0.000000564 7 7 0.000000972 -0.000000185 0.000000625 8 7 -0.000000472 0.000000313 -0.000000209 9 7 -0.000000529 -0.000002039 -0.000001172 10 6 0.000001033 -0.000001214 -0.000000011 11 6 0.000000705 -0.000000516 0.000000575 12 6 0.000000589 -0.000000114 0.000000278 13 6 -0.000000292 0.000000572 0.000000076 14 6 -0.000000161 0.000000669 0.000000131 15 6 -0.000000636 0.000000942 0.000000020 16 6 0.000000609 0.000000174 0.000000288 17 6 -0.000000174 0.000000180 -0.000000083 18 6 -0.000000041 -0.000000033 -0.000000207 19 6 -0.000000386 -0.000001804 -0.000000914 20 6 -0.000000249 -0.000000514 -0.000000294 21 6 -0.000000120 -0.000000659 -0.000000422 22 6 -0.000000060 -0.000001189 -0.000000586 23 6 -0.000000404 -0.000001296 -0.000000723 24 6 -0.000000496 -0.000001103 -0.000000695 25 6 -0.000000430 -0.000000769 -0.000000579 26 6 0.000000010 0.000000537 0.000000284 27 6 0.000000015 0.000000338 -0.000000088 28 6 -0.000000581 0.000000685 0.000000477 29 6 0.000000081 0.000000938 0.000000215 30 6 0.000000258 0.000001115 0.000000495 31 6 -0.000000002 0.000000985 0.000000611 32 1 0.000001024 -0.000001105 0.000000176 33 1 0.000000954 0.000000273 0.000000709 34 1 -0.000000162 -0.000000200 -0.000000125 35 1 -0.000000054 0.000000966 0.000000356 36 1 -0.000000047 0.000000213 0.000000086 37 1 0.000000028 -0.000000548 -0.000000150 38 1 -0.000000086 -0.000001257 -0.000000498 39 1 -0.000000628 -0.000001305 -0.000000927 40 1 -0.000000508 -0.000000564 -0.000000574 41 1 -0.000000306 0.000000092 -0.000000191 42 1 -0.000000079 0.000001100 0.000000431 43 1 0.000000261 0.000001429 0.000000745 44 1 0.000000597 0.000000483 0.000000504 45 1 0.000000496 0.000000078 0.000000387 46 1 -0.000000737 0.000000527 -0.000000268 47 1 -0.000000759 0.000001009 -0.000000079 48 1 -0.000000627 0.000000987 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000095 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 41 DE= -5.91D-12 DEPred=-2.54D-11 R= 2.32D-01 Trust test= 2.32D-01 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00234 0.00245 0.00306 0.00405 0.00752 Eigenvalues --- 0.00870 0.01009 0.01464 0.01505 0.01650 Eigenvalues --- 0.01821 0.01909 0.02034 0.02123 0.02128 Eigenvalues --- 0.02177 0.02189 0.02218 0.02223 0.02230 Eigenvalues --- 0.02238 0.02240 0.02261 0.02263 0.02272 Eigenvalues --- 0.02283 0.02297 0.02299 0.02339 0.02421 Eigenvalues --- 0.02504 0.02565 0.02621 0.03223 0.04371 Eigenvalues --- 0.04662 0.04989 0.05181 0.05422 0.05530 Eigenvalues --- 0.05611 0.05985 0.06740 0.06951 0.07163 Eigenvalues --- 0.07419 0.08464 0.08548 0.09533 0.12697 Eigenvalues --- 0.15219 0.15793 0.15823 0.15988 0.15994 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16017 0.16079 0.16243 0.17300 0.17433 Eigenvalues --- 0.18778 0.19401 0.20962 0.22026 0.22286 Eigenvalues --- 0.22722 0.23024 0.23339 0.23352 0.23704 Eigenvalues --- 0.24175 0.24546 0.24759 0.24929 0.24996 Eigenvalues --- 0.25081 0.25192 0.25710 0.25893 0.26483 Eigenvalues --- 0.27583 0.29242 0.29627 0.30261 0.30675 Eigenvalues --- 0.32399 0.33075 0.34019 0.34529 0.34681 Eigenvalues --- 0.34714 0.34815 0.34952 0.35107 0.35486 Eigenvalues --- 0.35533 0.35569 0.35596 0.35610 0.35680 Eigenvalues --- 0.35850 0.35936 0.36039 0.36290 0.36432 Eigenvalues --- 0.38774 0.40496 0.40585 0.42450 0.42769 Eigenvalues --- 0.43376 0.43833 0.46091 0.46132 0.46882 Eigenvalues --- 0.47029 0.47194 0.47320 0.47522 0.47920 Eigenvalues --- 0.48356 0.48653 0.49811 0.51502 0.52140 Eigenvalues --- 0.52697 0.53268 0.54010 0.55975 0.60067 Eigenvalues --- 0.65217 0.66945 1.30591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.98237764D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41971 0.58029 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 -0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 -0.00000 0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 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-0.00000 0.00000 -0.00000 0.00000 -3.13392 D99 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D100 0.00427 -0.00000 0.00000 -0.00000 0.00000 0.00427 D101 -3.12672 -0.00000 -0.00000 0.00000 -0.00000 -3.12672 D102 0.01492 0.00000 -0.00000 0.00000 0.00000 0.01492 D103 0.00018 -0.00000 -0.00000 0.00000 -0.00000 0.00018 D104 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D105 -0.01164 0.00000 0.00000 -0.00000 0.00000 -0.01164 D106 3.12677 0.00000 0.00000 -0.00000 0.00000 3.12677 D107 -3.13827 0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D109 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 -0.00074 -0.00000 -0.00000 0.00000 -0.00000 -0.00074 D112 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 D113 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D115 0.00022 -0.00000 0.00000 -0.00000 0.00000 0.00022 D116 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00061 -0.00000 -0.00000 0.00000 -0.00000 0.00061 D121 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.618409D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978037 7.926463 6.673606 2 9 0 -1.989427 10.819139 2.821689 3 9 0 2.367600 9.376303 -0.054875 4 8 0 1.084489 8.418463 4.469848 5 7 0 1.125846 11.197430 5.089306 6 7 0 2.143063 10.918454 5.935878 7 7 0 2.702396 12.622734 4.566932 8 7 0 -0.492320 7.381520 6.489974 9 7 0 3.769258 4.254661 11.990154 10 6 0 3.060247 11.796414 5.583958 11 6 0 1.480526 12.212805 4.284060 12 6 0 -0.101852 10.427955 5.115853 13 6 0 -0.055092 9.191364 4.179647 14 6 0 -1.351163 8.339211 4.373842 15 6 0 -1.368848 7.117854 3.443970 16 6 0 -1.478307 7.879558 5.803321 17 6 0 -2.193828 7.228741 8.034154 18 6 0 -0.874515 7.012779 7.765493 19 6 0 2.985373 4.722494 11.278656 20 6 0 0.121034 6.429867 8.682280 21 6 0 -0.114453 6.371411 10.060191 22 6 0 0.818219 5.810086 10.914168 23 6 0 2.013887 5.301869 10.397276 24 6 0 2.264413 5.361899 9.023803 25 6 0 1.322493 5.922402 8.178002 26 6 0 0.069758 9.649393 2.729936 27 6 0 1.178936 9.295030 1.966161 28 6 0 1.283355 9.734481 0.658327 29 6 0 0.320503 10.524927 0.057864 30 6 0 -0.791306 10.885698 0.808364 31 6 0 -0.893044 10.445724 2.114673 32 1 0 4.018691 11.847785 6.081383 33 1 0 0.825698 12.618014 3.526291 34 1 0 0.912959 7.973639 5.322942 35 1 0 -2.207700 8.974678 4.140622 36 1 0 -2.744089 7.002973 8.934772 37 1 0 -1.027536 6.782207 10.475298 38 1 0 0.628886 5.770874 11.980419 39 1 0 3.191690 4.967702 8.624658 40 1 0 1.511265 5.963590 7.112556 41 1 0 1.953999 8.677644 2.398878 42 1 0 0.440850 10.847468 -0.969075 43 1 0 -1.579818 11.502620 0.394547 44 1 0 -0.929739 11.081081 4.841274 45 1 0 -0.240107 10.104684 6.146831 46 1 0 -0.486667 6.499193 3.616890 47 1 0 -2.259783 6.513949 3.627452 48 1 0 -1.377161 7.427779 2.397712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917539 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647874 4.234222 4.799682 0.000000 5 N 5.481887 3.871708 5.596522 2.847472 0.000000 6 N 5.976782 5.175472 6.190134 3.085414 1.352495 7 N 7.665530 5.320905 5.657959 4.505879 2.188579 8 N 2.551367 5.245462 7.415750 2.764505 4.375100 9 N 9.342045 12.661579 13.163532 9.005567 10.139594 10 C 7.254290 5.838185 6.175203 4.068834 2.084555 11 C 6.630343 4.015148 5.259183 3.819476 1.343580 12 C 4.117827 2.996524 5.825855 2.421319 1.449150 13 C 4.045172 2.869730 4.882091 1.407210 2.499279 14 C 2.847103 2.994429 5.875227 2.438832 3.849270 15 C 3.697822 3.804190 5.594958 2.960215 5.057032 16 C 1.734586 4.218117 7.165870 2.938791 4.277815 17 C 1.718398 6.332656 9.531581 4.986691 5.953390 18 C 2.540047 6.338186 8.789522 4.083494 5.354878 19 C 8.187439 11.551537 12.267375 7.977055 9.148261 20 C 3.984823 7.620124 9.490333 4.756821 6.053822 21 C 4.699708 8.700214 10.839950 6.072875 7.038358 22 C 6.072312 9.922788 11.637800 6.957284 7.940222 23 C 6.758219 10.190992 11.223795 6.761016 7.982530 24 C 6.291558 9.292085 9.927158 5.610108 7.129517 25 C 4.977351 7.977276 8.988990 4.476312 6.115932 26 C 5.273526 2.370014 3.620750 2.360542 3.013033 27 C 6.427553 3.618475 2.346085 2.654381 3.657319 28 C 7.590255 4.070346 1.346305 4.037220 4.668898 29 C 7.835842 3.614009 2.350033 4.948380 5.139674 30 C 6.923867 2.343800 3.605848 4.797116 4.700969 31 C 5.610503 1.356969 4.059853 3.683378 3.672795 32 H 8.042493 6.912395 6.818210 4.792372 3.126616 33 H 6.810627 3.414286 5.070592 4.312018 2.133346 34 H 4.119025 4.772524 5.744942 0.977273 3.239249 35 H 2.847487 2.277995 6.220681 3.355038 4.117421 36 H 2.453658 7.245856 10.610175 6.049560 6.881677 37 H 4.423419 8.706307 11.364014 6.572930 7.289729 38 H 6.768953 10.780672 12.683475 7.976590 8.785324 39 H 7.115223 9.734359 9.769810 5.797456 7.454927 40 H 4.919287 7.364967 7.984484 3.632140 5.624515 41 H 6.569821 4.507258 2.584588 2.261003 3.778037 42 H 8.867448 4.502992 2.590841 5.991346 6.107019 43 H 7.360061 2.554592 4.506142 5.763561 5.427202 44 H 4.183847 2.295709 6.144184 3.359257 2.073762 45 H 3.538135 3.824544 6.766966 2.722162 2.044084 46 H 4.193750 4.642474 5.468680 2.622912 5.180892 47 H 3.433678 4.388280 6.570028 3.939665 5.961082 48 H 4.592904 3.472168 4.882127 3.366737 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445466 6.432311 0.000000 9 N 9.149039 11.236862 7.628255 0.000000 10 C 1.317531 1.358383 5.738718 9.920690 0.000000 11 C 2.200636 1.319478 5.665641 11.311685 2.087734 12 C 2.439810 3.603078 3.364735 10.017538 3.477164 13 C 3.301374 4.419053 2.967207 10.000036 4.296942 14 C 4.615416 5.900610 2.476449 10.045420 5.733862 15 C 5.743491 6.938284 3.180560 10.374742 6.788620 16 C 4.729353 6.442410 1.300655 8.885591 5.999029 17 C 6.068392 8.067825 2.302817 7.749419 7.380542 18 C 5.263798 7.382187 1.381662 6.857085 6.566933 19 C 8.224639 10.370203 6.488162 1.157399 9.081604 20 C 5.637263 7.870903 2.467398 5.383595 6.858454 21 C 6.540790 8.785759 3.729551 4.825827 7.716607 22 C 7.254930 9.499985 4.874465 3.505100 8.323098 23 C 7.174035 9.384137 5.086554 2.591377 8.151197 24 C 6.358090 8.530841 4.254261 3.505678 7.339541 25 C 5.537237 7.735529 2.876110 4.827062 6.652283 26 C 4.023328 4.375625 4.426857 11.337595 4.658128 27 C 4.395873 4.489828 5.188400 11.515013 4.783796 28 C 5.476626 5.062892 6.534336 12.830372 5.627677 29 C 6.166655 5.514154 7.205118 13.913651 6.297665 30 C 5.907875 5.417571 6.682017 13.776858 6.202431 31 C 4.903369 4.866224 5.356602 12.553543 5.430360 32 H 2.098287 2.150987 6.361107 9.624516 1.081058 33 H 3.229561 2.145914 6.159664 12.257536 3.146781 34 H 3.249736 5.038623 1.920254 8.151132 4.392332 35 H 5.092185 6.131810 3.316646 10.936990 6.147900 36 H 6.943243 8.962363 3.345266 7.701446 8.239863 37 H 6.911409 9.106752 4.065518 5.629610 8.110329 38 H 8.082499 10.305689 5.830632 3.487253 9.117750 39 H 6.613668 8.677792 4.894418 3.488348 7.476259 40 H 5.131707 7.227946 2.532289 5.640030 6.225575 41 H 4.191341 4.563364 4.939785 10.716833 4.592955 42 H 7.112028 6.238071 8.277742 14.915932 7.120672 43 H 6.701301 6.082828 7.437765 14.683447 6.967531 44 H 3.265994 3.955296 4.073855 10.944728 4.121076 45 H 2.527098 4.182700 2.756262 9.189244 3.751148 46 H 5.641193 6.969251 3.005519 9.657245 6.671619 47 H 6.641803 7.926102 3.474283 10.554076 7.748230 48 H 6.090600 6.952399 4.187086 11.338838 6.994835 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390889 1.551717 0.000000 14 C 4.799089 2.544447 1.563227 0.000000 15 C 5.897730 3.918832 2.562542 1.535151 0.000000 16 C 5.462589 2.976839 2.526399 1.506936 2.481675 17 C 7.239129 4.809139 4.825278 3.916773 4.665049 18 C 6.686319 4.391016 4.275041 3.672861 4.350973 19 C 10.358266 8.947814 8.922509 8.919789 9.277893 20 C 7.391544 5.362256 5.284940 4.937165 5.489351 21 C 8.368364 6.395481 6.521998 6.142983 6.775327 22 C 9.240768 7.469384 7.586138 7.340201 7.892869 23 C 9.242127 7.658102 7.620221 7.538618 7.942869 24 C 8.367470 6.821745 6.596268 6.599918 6.886109 25 C 7.399792 5.630766 5.345157 5.240328 5.575256 26 C 3.313103 2.515593 1.525463 2.537326 2.998020 27 C 3.738586 3.583922 2.536354 3.621038 3.662679 28 C 4.396238 4.719030 3.806062 4.763666 4.651959 29 C 4.696309 5.076518 4.348396 5.118543 5.091931 30 C 4.359231 4.386267 3.844258 4.417088 4.634288 31 C 3.669149 3.103769 2.557283 3.122677 3.614988 32 H 3.131435 4.463971 5.221961 6.637855 7.638964 33 H 1.080374 2.860667 3.597859 4.874959 5.922379 34 H 4.401357 2.663906 1.930571 2.482072 3.077263 35 H 4.910097 2.738191 2.163839 1.091726 2.153322 36 H 8.162037 5.770274 5.884809 4.952561 5.661572 37 H 8.608902 6.547672 6.810647 6.305296 7.047604 38 H 10.072621 8.327343 8.545152 8.269036 8.869964 39 H 8.617447 7.278289 6.938231 7.076300 7.229191 40 H 6.859593 5.149711 4.634000 4.619266 4.804779 41 H 4.034285 3.830413 2.733403 3.865115 3.816605 42 H 5.526346 6.123469 5.431204 6.168422 6.054750 43 H 4.999838 5.062610 4.689741 5.088637 5.345060 44 H 2.720417 1.089663 2.184900 2.813173 4.225216 45 H 3.297676 1.089281 2.176740 2.737668 4.183380 46 H 6.079501 4.222576 2.784015 2.169331 1.091277 47 H 6.848212 4.710780 3.511999 2.171237 1.091848 48 H 5.883975 4.244498 2.834324 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737621 6.605467 5.699689 0.000000 20 C 3.598319 2.533151 1.473569 4.226195 0.000000 21 C 4.717578 3.027150 2.500937 3.716518 1.399110 22 C 5.973065 4.402214 3.771734 2.451992 2.418991 23 C 6.320152 5.196350 4.265720 1.433977 2.792218 24 C 5.542388 4.933601 3.763193 2.452139 2.418940 25 C 4.161015 3.753895 2.487153 3.717392 1.398328 26 C 3.869691 6.254447 5.761963 10.288622 6.767450 27 C 4.877324 7.243316 6.561827 10.530615 7.377979 28 C 6.126865 8.530672 7.910491 11.866266 8.755301 29 C 6.576014 8.989321 8.553992 12.910303 9.549338 30 C 5.870131 8.219029 7.962918 12.723026 9.093148 31 C 4.531430 6.861579 6.611899 11.479375 7.764594 32 H 6.785361 7.984001 7.082158 8.879704 7.163115 33 H 5.739884 7.647394 7.230506 11.273978 8.085415 34 H 2.440853 4.190187 3.175589 7.094742 3.780943 35 H 2.120347 4.267093 4.331988 9.797990 5.703133 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820243 2.742046 2.723899 4.581620 2.158302 38 H 6.858816 5.066172 4.644152 2.672939 3.401456 39 H 6.184474 5.870672 4.631903 2.673274 3.401496 40 H 3.784517 4.022147 2.686833 4.590175 2.148067 41 H 4.899785 7.145637 6.290693 9.775346 6.920506 42 H 7.639175 10.054594 9.629522 13.928274 10.619140 43 H 6.510892 8.775343 8.659501 13.611572 9.864697 44 H 3.387655 5.160710 5.010507 9.858986 6.123009 45 H 2.569499 3.956016 3.547170 8.106005 4.479197 46 H 2.769338 4.791540 4.198226 8.597347 5.102184 47 H 2.685144 4.464785 4.392173 9.447852 5.588081 48 H 3.436932 5.698775 5.407212 10.257750 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031919 9.070950 9.026001 7.925394 6.718722 27 C 8.702512 9.609463 9.366225 8.152183 7.069809 28 C 10.082616 10.990883 10.725151 9.490160 8.430836 29 C 10.839161 11.846383 11.706892 10.527283 9.387431 30 C 10.316647 11.422770 11.445326 10.360657 9.133127 31 C 8.963117 10.092010 10.174036 9.140617 7.882449 32 H 7.931233 8.369745 8.092909 7.334987 6.839258 33 H 9.088221 10.046326 10.106839 9.216493 8.168013 34 H 5.105314 5.995977 5.839457 4.726942 3.539301 35 H 6.797056 8.065467 8.393870 7.543038 6.170826 36 H 2.929236 4.246296 5.260324 5.271257 4.275211 37 H 1.083876 2.131769 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263952 9.056658 8.681809 7.414860 6.433384 42 H 11.915878 12.912362 12.744491 11.544456 10.426053 43 H 11.040890 12.199096 12.305227 11.267237 10.007218 44 H 7.076918 8.229142 8.540104 7.772078 6.543567 45 H 5.409944 6.503163 6.798073 6.086345 4.904983 46 H 6.455307 7.444989 7.325298 6.172243 4.940596 47 H 6.782543 7.941395 8.097155 7.135557 5.821524 48 H 7.837341 8.942407 8.944927 7.837984 6.554848 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626650 5.613895 6.430992 7.190920 7.201834 33 H 3.165176 3.687954 4.092607 4.082429 3.605932 34 H 3.200441 3.617292 4.999639 5.880572 5.636136 35 H 2.762624 4.037352 4.989103 5.046186 4.094156 36 H 7.308985 8.318966 9.601093 10.029725 9.215608 37 H 8.331593 9.142658 10.508523 11.151147 10.504477 38 H 10.046241 10.630503 12.013671 12.839137 12.369041 39 H 8.149383 8.192224 9.477677 10.607376 10.582126 40 H 5.905120 6.139569 7.478545 8.484832 8.322969 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739795 3.987827 4.920179 4.975281 4.040013 45 H 3.460993 4.488565 5.708034 6.129143 5.423378 46 H 3.319647 3.649088 4.727913 5.433666 5.217476 47 H 4.007905 4.724308 5.633947 5.957161 5.405171 48 H 2.671987 3.194760 3.927426 4.236659 3.850514 31 32 33 34 35 31 C 0.000000 32 H 6.467279 0.000000 33 H 3.108952 4.161364 0.000000 34 H 4.434619 5.022928 4.980541 0.000000 35 H 2.827855 7.126657 4.780461 3.484031 0.000000 36 H 7.860830 8.794841 8.574598 5.230823 5.211450 37 H 9.129046 8.392315 9.261739 5.633098 6.806455 38 H 11.022860 9.122403 10.880916 7.018181 8.931573 39 H 9.437886 7.381580 9.493079 5.012943 8.081823 40 H 7.130852 6.478753 7.590300 2.756988 5.632916 41 H 3.363411 5.279544 4.250958 3.182694 4.521243 42 H 3.383811 7.969350 4.846778 6.933345 6.052369 43 H 2.132492 7.987649 4.103466 6.554138 4.562653 44 H 2.799889 5.158747 2.678228 3.644686 2.561451 45 H 4.098893 4.602178 3.784177 2.559239 3.028731 46 H 4.242276 7.414810 6.258633 2.653970 3.060111 47 H 4.428920 8.595977 6.840324 3.882225 2.514209 48 H 3.069605 7.888035 5.750202 3.754941 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.317005 0.000000 38 H 4.708609 2.455997 0.000000 39 H 6.282672 4.951682 4.298160 0.000000 40 H 4.744347 4.292281 4.950942 2.470238 0.000000 41 H 8.221585 8.815372 10.100057 7.352271 5.457184 42 H 11.090995 12.233404 13.910304 11.583544 9.503200 43 H 9.723055 11.144902 13.113494 11.541541 9.239442 44 H 6.056365 7.087461 9.032995 8.286952 6.107858 45 H 4.864479 5.513123 7.319003 6.656233 4.598759 46 H 5.799105 6.885520 8.468974 6.399493 4.061808 47 H 5.351761 6.963002 8.869534 7.555231 5.164267 48 H 6.691944 8.110881 9.929644 8.105630 5.719843 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478588 5.974383 4.513721 0.000000 45 H 4.571399 7.186901 6.069416 1.770147 0.000000 46 H 3.490853 6.387399 6.050848 4.763311 4.411457 47 H 4.893560 6.870289 5.983382 4.909285 4.829052 48 H 3.557919 5.131734 4.545116 4.417895 4.744955 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299191 0.0724514 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4532261235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000006 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3133 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3106 1486. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000010 0.000000730 0.000000268 2 9 0.000000346 0.000001102 0.000000646 3 9 -0.000000321 0.000000404 -0.000000087 4 8 -0.000000125 -0.000000047 -0.000000095 5 7 0.000000668 -0.000000140 0.000000379 6 7 0.000000747 -0.000000566 0.000000279 7 7 0.000001052 -0.000000501 0.000000469 8 7 -0.000000208 0.000000055 -0.000000214 9 7 -0.000000384 -0.000002168 -0.000001035 10 6 0.000000897 -0.000000764 0.000000279 11 6 0.000000881 -0.000000143 0.000000498 12 6 0.000000512 0.000000160 0.000000357 13 6 0.000000036 0.000000323 0.000000169 14 6 -0.000000166 0.000000648 0.000000166 15 6 -0.000000627 0.000000828 -0.000000060 16 6 -0.000000146 0.000000435 0.000000039 17 6 -0.000000090 0.000000273 0.000000017 18 6 -0.000000243 -0.000000096 -0.000000003 19 6 -0.000000741 -0.000001554 -0.000001242 20 6 -0.000000224 -0.000000497 -0.000000361 21 6 -0.000000077 -0.000000661 -0.000000267 22 6 0.000000027 -0.000001150 -0.000000579 23 6 -0.000000290 -0.000001382 -0.000000650 24 6 -0.000000527 -0.000001201 -0.000000593 25 6 -0.000000361 -0.000000818 -0.000000563 26 6 0.000000015 0.000000570 0.000000219 27 6 -0.000000152 0.000000385 0.000000058 28 6 -0.000000219 0.000000594 0.000000142 29 6 -0.000000025 0.000000959 0.000000330 30 6 0.000000146 0.000001120 0.000000547 31 6 0.000000190 0.000000917 0.000000459 32 1 0.000000978 -0.000001115 0.000000201 33 1 0.000000933 0.000000202 0.000000659 34 1 -0.000000156 -0.000000126 -0.000000167 35 1 -0.000000014 0.000000928 0.000000363 36 1 -0.000000033 0.000000244 0.000000075 37 1 0.000000053 -0.000000461 -0.000000158 38 1 -0.000000064 -0.000001187 -0.000000542 39 1 -0.000000684 -0.000001367 -0.000000948 40 1 -0.000000542 -0.000000637 -0.000000600 41 1 -0.000000284 0.000000103 -0.000000147 42 1 -0.000000050 0.000001099 0.000000398 43 1 0.000000269 0.000001410 0.000000729 44 1 0.000000635 0.000000452 0.000000577 45 1 0.000000497 0.000000053 0.000000344 46 1 -0.000000751 0.000000551 -0.000000269 47 1 -0.000000742 0.000001036 -0.000000080 48 1 -0.000000629 0.000001001 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002168 RMS 0.000000615 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 0.000000065 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 42 DE= 1.91D-11 DEPred=-3.62D-11 R=-5.28D-01 Trust test=-5.28D-01 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00230 0.00297 0.00394 0.00420 0.00668 Eigenvalues --- 0.00870 0.00996 0.01443 0.01530 0.01645 Eigenvalues --- 0.01821 0.01911 0.02048 0.02123 0.02126 Eigenvalues --- 0.02176 0.02189 0.02218 0.02222 0.02229 Eigenvalues --- 0.02238 0.02239 0.02261 0.02263 0.02270 Eigenvalues --- 0.02282 0.02298 0.02302 0.02336 0.02428 Eigenvalues --- 0.02504 0.02563 0.02620 0.03221 0.04377 Eigenvalues --- 0.04653 0.04910 0.05175 0.05408 0.05525 Eigenvalues --- 0.05613 0.05991 0.06728 0.06771 0.07018 Eigenvalues --- 0.07516 0.08433 0.08559 0.09545 0.12711 Eigenvalues --- 0.15063 0.15774 0.15815 0.15987 0.15993 Eigenvalues --- 0.15998 0.16001 0.16001 0.16005 0.16012 Eigenvalues --- 0.16017 0.16075 0.16240 0.17230 0.17310 Eigenvalues --- 0.18762 0.19380 0.21122 0.22027 0.22242 Eigenvalues --- 0.22982 0.23109 0.23310 0.23459 0.23748 Eigenvalues --- 0.24160 0.24586 0.24713 0.24889 0.24997 Eigenvalues --- 0.25022 0.25187 0.25721 0.25898 0.26432 Eigenvalues --- 0.27446 0.29175 0.29620 0.30222 0.30728 Eigenvalues --- 0.32339 0.33075 0.34014 0.34519 0.34676 Eigenvalues --- 0.34711 0.34802 0.34945 0.35105 0.35488 Eigenvalues --- 0.35532 0.35571 0.35596 0.35610 0.35682 Eigenvalues --- 0.35848 0.35936 0.36035 0.36290 0.36432 Eigenvalues --- 0.38714 0.40423 0.40680 0.42525 0.42774 Eigenvalues --- 0.43348 0.43755 0.46097 0.46131 0.46889 Eigenvalues --- 0.47017 0.47224 0.47327 0.47535 0.47898 Eigenvalues --- 0.48318 0.48649 0.49823 0.51537 0.52145 Eigenvalues --- 0.52693 0.53316 0.54014 0.55980 0.60059 Eigenvalues --- 0.65101 0.66901 1.30491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-9.24118353D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29783545D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 -0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 -0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 -0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61470 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 0.00000 0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 -0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 -0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 0.00000 0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 -0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 -0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 -0.00000 0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 0.00000 0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86985 -0.00000 0.00000 0.00000 0.00000 1.86985 A24 1.91185 -0.00000 0.00000 0.00000 0.00000 1.91186 A25 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A26 1.92793 0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 0.00000 0.00000 -0.00000 -0.00000 1.94766 A28 1.93272 -0.00000 0.00000 -0.00000 -0.00000 1.93272 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90145 -0.00000 0.00000 0.00000 0.00000 1.90145 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92382 -0.00000 0.00000 0.00000 0.00000 1.92382 A34 1.92587 0.00000 0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A37 1.89557 -0.00000 0.00000 0.00000 0.00000 1.89557 A38 1.88809 -0.00000 0.00000 0.00000 0.00000 1.88809 A39 1.98331 -0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14199 0.00000 0.00000 0.00000 0.00000 2.14199 A41 2.15751 -0.00000 0.00000 -0.00000 -0.00000 2.15751 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10941 0.00000 0.00000 0.00000 0.00000 2.10941 A44 2.24536 -0.00000 0.00000 0.00000 0.00000 2.24536 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A47 2.20649 0.00000 0.00000 -0.00000 -0.00000 2.20649 A48 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A49 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A50 2.07672 -0.00000 0.00000 0.00000 0.00000 2.07672 A51 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09802 0.00000 0.00000 -0.00000 -0.00000 2.09802 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08948 0.00000 0.00000 -0.00000 -0.00000 2.08948 A55 2.09928 -0.00000 0.00000 0.00000 0.00000 2.09928 A56 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09440 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12217 A78 2.07931 -0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12245 0.00000 0.00000 -0.00000 -0.00000 2.12245 A80 2.08142 -0.00000 0.00000 0.00000 0.00000 2.08142 A81 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A82 2.05365 -0.00000 0.00000 -0.00000 -0.00000 2.05365 A83 2.15154 0.00000 0.00000 0.00000 0.00000 2.15154 A84 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D2 3.11346 0.00000 0.00000 0.00001 0.00001 3.11347 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11453 -0.00000 0.00000 0.00000 0.00000 -3.11453 D5 1.27073 -0.00000 0.00000 0.00001 0.00001 1.27074 D6 -0.83674 0.00000 0.00000 0.00001 0.00001 -0.83673 D7 -2.93555 -0.00000 0.00000 0.00001 0.00001 -2.93554 D8 0.00095 0.00000 0.00000 0.00000 0.00000 0.00096 D9 3.11821 0.00000 0.00000 0.00001 0.00001 3.11822 D10 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D11 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D102 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D105 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D106 3.12677 -0.00000 0.00000 -0.00000 -0.00000 3.12677 D107 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D112 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D116 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.531828D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978025 7.926497 6.673619 2 9 0 -1.989438 10.819119 2.821674 3 9 0 2.367617 9.376315 -0.054864 4 8 0 1.084494 8.418479 4.469856 5 7 0 1.125830 11.197442 5.089307 6 7 0 2.143036 10.918483 5.935897 7 7 0 2.702378 12.622752 4.566941 8 7 0 -0.492318 7.381513 6.489971 9 7 0 3.769250 4.254614 11.990134 10 6 0 3.060218 11.796447 5.583984 11 6 0 1.480516 12.212812 4.284056 12 6 0 -0.101865 10.427964 5.115848 13 6 0 -0.055093 9.191369 4.179647 14 6 0 -1.351158 8.339206 4.373841 15 6 0 -1.368829 7.117844 3.443975 16 6 0 -1.478303 7.879561 5.803321 17 6 0 -2.193816 7.228774 8.034167 18 6 0 -0.874509 7.012789 7.765496 19 6 0 2.985367 4.722458 11.278640 20 6 0 0.121038 6.429867 8.682279 21 6 0 -0.114427 6.371448 10.060195 22 6 0 0.818242 5.810112 10.914168 23 6 0 2.013885 5.301845 10.397265 24 6 0 2.264389 5.361837 9.023786 25 6 0 1.322472 5.922353 8.177990 26 6 0 0.069760 9.649393 2.729935 27 6 0 1.178944 9.295038 1.966167 28 6 0 1.283365 9.734485 0.658331 29 6 0 0.320508 10.524919 0.057861 30 6 0 -0.791308 10.885682 0.808355 31 6 0 -0.893048 10.445712 2.114665 32 1 0 4.018653 11.847830 6.081425 33 1 0 0.825697 12.618006 3.526271 34 1 0 0.912961 7.973649 5.322947 35 1 0 -2.207699 8.974665 4.140613 36 1 0 -2.744074 7.003022 8.934791 37 1 0 -1.027489 6.782283 10.475309 38 1 0 0.628928 5.770929 11.980423 39 1 0 3.191645 4.967602 8.624634 40 1 0 1.511226 5.963512 7.112540 41 1 0 1.954011 8.677661 2.398890 42 1 0 0.440857 10.847458 -0.969079 43 1 0 -1.579824 11.502595 0.394532 44 1 0 -0.929754 11.081084 4.841262 45 1 0 -0.240126 10.104695 6.146826 46 1 0 -0.486644 6.499191 3.616903 47 1 0 -2.259760 6.513933 3.627455 48 1 0 -1.377138 7.427763 2.397715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917524 0.000000 3 F 8.714950 5.416648 0.000000 4 O 4.647868 4.234222 4.799682 0.000000 5 N 5.481856 3.871716 5.596520 2.847467 0.000000 6 N 5.976744 5.175481 6.190149 3.085419 1.352494 7 N 7.665499 5.320920 5.657959 4.505873 2.188579 8 N 2.551367 5.245465 7.415749 2.764507 4.375109 9 N 9.342044 12.661590 13.163525 9.005568 10.139623 10 C 7.254254 5.838198 6.175220 4.068837 2.084555 11 C 6.630316 4.015161 5.259172 3.819466 1.343580 12 C 4.117800 2.996526 5.825854 2.421318 1.449150 13 C 4.045161 2.869731 4.882091 1.407209 2.499278 14 C 2.847105 2.994427 5.875228 2.438833 3.849270 15 C 3.697842 3.804189 5.594961 2.960216 5.057032 16 C 1.734585 4.218114 7.165871 2.938791 4.277811 17 C 1.718398 6.332648 9.531580 4.986685 5.953367 18 C 2.540047 6.338185 8.789520 4.083490 5.354873 19 C 8.187438 11.551547 12.267368 7.977056 9.148286 20 C 3.984822 7.620127 9.490329 4.756819 6.053828 21 C 4.699709 8.700208 10.839935 6.072860 7.038336 22 C 6.072313 9.922786 11.637785 6.957271 7.940211 23 C 6.758218 10.191000 11.223789 6.761017 7.982551 24 C 6.291556 9.292102 9.927164 5.610123 7.129567 25 C 4.977349 7.977292 8.988997 4.476330 6.115979 26 C 5.273519 2.370015 3.620749 2.360543 3.013035 27 C 6.427550 3.618475 2.346085 2.654381 3.657318 28 C 7.590254 4.070346 1.346304 4.037220 4.668899 29 C 7.835838 3.614009 2.350033 4.948380 5.139677 30 C 6.923860 2.343800 3.605848 4.797116 4.700975 31 C 5.610493 1.356969 4.059852 3.683378 3.672801 32 H 8.042453 6.912408 6.818237 4.792379 3.126616 33 H 6.810606 3.414299 5.070563 4.312002 2.133346 34 H 4.119018 4.772524 5.744942 0.977273 3.239251 35 H 2.847486 2.277992 6.220680 3.355038 4.117423 36 H 2.453658 7.245845 10.610175 6.049553 6.881647 37 H 4.423422 8.706292 11.363991 6.572904 7.289679 38 H 6.768955 10.780665 12.683453 7.976570 8.785296 39 H 7.115220 9.734384 9.769824 5.797484 7.455001 40 H 4.919282 7.364991 7.984504 3.632180 5.624591 41 H 6.569820 4.507258 2.584588 2.261004 3.778032 42 H 8.867446 4.502993 2.590840 5.991346 6.107022 43 H 7.360053 2.554592 4.506142 5.763561 5.427209 44 H 4.183822 2.295712 6.144180 3.359257 2.073762 45 H 3.538100 3.824543 6.766965 2.722163 2.044083 46 H 4.193769 4.642473 5.468685 2.622912 5.180889 47 H 3.433709 4.388278 6.570032 3.939666 5.961081 48 H 4.592921 3.472167 4.882130 3.366737 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445475 6.432318 0.000000 9 N 9.149071 11.236892 7.628254 0.000000 10 C 1.317531 1.358383 5.738725 9.920722 0.000000 11 C 2.200636 1.319478 5.665649 11.311713 2.087734 12 C 2.439809 3.603078 3.364748 10.017564 3.477163 13 C 3.301379 4.419053 2.967211 10.000042 4.296947 14 C 4.615418 5.900611 2.476447 10.045417 5.733865 15 C 5.743495 6.938285 3.180548 10.374718 6.788625 16 C 4.729347 6.442406 1.300656 8.885590 5.999023 17 C 6.068358 8.067798 2.302817 7.749417 7.380508 18 C 5.263787 7.382178 1.381662 6.857084 6.566921 19 C 8.224667 10.370228 6.488160 1.157400 9.081631 20 C 5.637265 7.870905 2.467398 5.383594 6.858454 21 C 6.540756 8.785728 3.729548 4.825827 7.716570 22 C 7.254910 9.499964 4.874463 3.505099 8.323072 23 C 7.174058 9.384155 5.086553 2.591376 8.151217 24 C 6.358152 8.530896 4.254262 3.505677 7.339604 25 C 5.537294 7.735578 2.876112 4.827061 6.652339 26 C 4.023339 4.375630 4.426859 11.337599 4.658141 27 C 4.395886 4.489829 5.188401 11.515011 4.783811 28 C 5.476641 5.062896 6.534337 12.830369 5.627695 29 C 6.166669 5.514165 7.205118 13.913651 6.297684 30 C 5.907888 5.417585 6.682018 13.776863 6.202450 31 C 4.903380 4.866236 5.356604 12.553550 5.430375 32 H 2.098286 2.150987 6.361113 9.624551 1.081058 33 H 3.229560 2.145915 6.159671 12.257562 3.146781 34 H 3.249745 5.038623 1.920255 8.151134 4.392339 35 H 5.092187 6.131814 3.316647 10.936992 6.147904 36 H 6.943201 8.962327 3.345266 7.701445 8.239820 37 H 6.911341 9.106689 4.065514 5.629610 8.110256 38 H 8.082458 10.305648 5.830629 3.487252 9.117701 39 H 6.613764 8.677879 4.894420 3.488348 7.476360 40 H 5.131803 7.228028 2.532293 5.640030 6.225671 41 H 4.191352 4.563358 4.939785 10.716828 4.592966 42 H 7.112043 6.238082 8.277742 14.915931 7.120693 43 H 6.701314 6.082845 7.437766 14.683454 6.967550 44 H 3.265992 3.955297 4.073870 10.944757 4.121075 45 H 2.527093 4.182699 2.756279 9.189276 3.751144 46 H 5.641196 6.969249 3.005503 9.657213 6.671623 47 H 6.641805 7.926103 3.474268 10.554045 7.748233 48 H 6.090606 6.952403 4.187075 11.338813 6.994844 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390886 1.551717 0.000000 14 C 4.799089 2.544448 1.563227 0.000000 15 C 5.897728 3.918833 2.562542 1.535151 0.000000 16 C 5.462586 2.976837 2.526398 1.506936 2.481676 17 C 7.239107 4.809122 4.825271 3.916774 4.665059 18 C 6.686314 4.391017 4.275039 3.672860 4.350969 19 C 10.358291 8.947838 8.922514 8.919786 9.277870 20 C 7.391549 5.362265 5.284942 4.937163 5.489340 21 C 8.368342 6.395470 6.521987 6.142979 6.775323 22 C 9.240755 7.469382 7.586131 7.340197 7.892859 23 C 9.242146 7.658123 7.620225 7.538615 7.942849 24 C 8.367517 6.821786 6.596286 6.599917 6.886082 25 C 7.399836 5.630806 5.345175 5.240327 5.575231 26 C 3.313101 2.515593 1.525464 2.537326 2.998021 27 C 3.738577 3.583921 2.536354 3.621039 3.662682 28 C 4.396231 4.719029 3.806062 4.763668 4.651963 29 C 4.696309 5.076518 4.348396 5.118543 5.091933 30 C 4.359238 4.386267 3.844259 4.417088 4.634289 31 C 3.669156 3.103770 2.557283 3.122676 3.614988 32 H 3.131436 4.463970 5.221968 6.637858 7.638971 33 H 1.080374 2.860667 3.597851 4.874957 5.922373 34 H 4.401354 2.663911 1.930571 2.482070 3.077256 35 H 4.910101 2.738192 2.163839 1.091726 2.153322 36 H 8.162010 5.770253 5.884800 4.952562 5.661585 37 H 8.608852 6.547639 6.810624 6.305290 7.047608 38 H 10.072592 8.327329 8.545139 8.269031 8.869958 39 H 8.617520 7.278347 6.938258 7.076300 7.229156 40 H 6.859665 5.149773 4.634034 4.619268 4.804744 41 H 4.034270 3.830411 2.733402 3.865117 3.816608 42 H 5.526346 6.123468 5.431204 6.168422 6.054752 43 H 4.999849 5.062611 4.689741 5.088636 5.345060 44 H 2.720420 1.089663 2.184901 2.813176 4.225219 45 H 3.297677 1.089281 2.176740 2.737667 4.183379 46 H 6.079496 4.222576 2.784015 2.169331 1.091277 47 H 6.848212 4.710781 3.511999 2.171237 1.091848 48 H 5.883974 4.244499 2.834324 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737620 6.605465 5.699688 0.000000 20 C 3.598319 2.533151 1.473569 4.226194 0.000000 21 C 4.717577 3.027153 2.500937 3.716518 1.399110 22 C 5.973064 4.402216 3.771734 2.451991 2.418991 23 C 6.320152 5.196349 4.265719 1.433977 2.792218 24 C 5.542388 4.933599 3.763193 2.452138 2.418939 25 C 4.161016 3.753892 2.487153 3.717391 1.398328 26 C 3.869691 6.254442 5.761961 10.288625 6.767450 27 C 4.877325 7.243313 6.561825 10.530613 7.377977 28 C 6.126866 8.530670 7.910489 11.866263 8.755298 29 C 6.576013 8.989318 8.553990 12.910302 9.549336 30 C 5.870130 8.219025 7.962916 12.723030 9.093149 31 C 4.531428 6.861573 6.611898 11.479381 7.764595 32 H 6.785354 7.983962 7.082143 8.879733 7.163112 33 H 5.739881 7.647379 7.230504 11.274000 8.085421 34 H 2.440851 4.190180 3.175585 7.094743 3.780941 35 H 2.120347 4.267094 4.331989 9.797991 5.703135 36 H 3.489498 1.079292 2.205135 6.597052 2.932769 37 H 4.820240 2.742052 2.723899 4.581620 2.158302 38 H 6.858814 5.066176 4.644152 2.672938 3.401456 39 H 6.184475 5.870669 4.631903 2.673274 3.401496 40 H 3.784518 4.022141 2.686832 4.590175 2.148067 41 H 4.899786 7.145634 6.290690 9.775341 6.920502 42 H 7.639175 10.054591 9.629520 13.928272 10.619139 43 H 6.510890 8.775338 8.659500 13.611578 9.864698 44 H 3.387656 5.160696 5.010511 9.859013 6.123022 45 H 2.569495 3.955993 3.547170 8.106035 4.479210 46 H 2.769339 4.791550 4.198219 8.597317 5.102168 47 H 2.685145 4.464801 4.392169 9.447823 5.588068 48 H 3.436933 5.698784 5.407208 10.257727 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784282 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031908 9.070941 9.026004 7.925408 6.718736 27 C 8.702498 9.609451 9.366223 8.152193 7.069820 28 C 10.082603 10.990871 10.725148 9.490168 8.430845 29 C 10.839149 11.846372 11.706891 10.527293 9.387440 30 C 10.316638 11.422764 11.445329 10.360669 9.133139 31 C 8.963109 10.092005 10.174040 9.140632 7.882463 32 H 7.931187 8.369712 8.092928 7.335055 6.839317 33 H 9.088206 10.046318 10.106857 9.216534 8.168051 34 H 5.105300 5.995966 5.839458 4.726957 3.539319 35 H 6.797056 8.065468 8.393871 7.543042 6.170829 36 H 2.929242 4.246300 5.260323 5.271253 4.275206 37 H 1.083876 2.131769 3.383452 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403650 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263936 9.056642 8.681804 7.414868 6.433394 42 H 11.915867 12.912352 12.744489 11.544464 10.426062 43 H 11.040883 12.199092 12.305231 11.267250 10.007230 44 H 7.076912 8.229145 8.540128 7.772120 6.543606 45 H 5.409934 6.503164 6.798100 6.086394 4.905031 46 H 6.455298 7.444974 7.325271 6.172207 4.940563 47 H 6.782543 7.941388 8.097130 7.135519 5.821487 48 H 7.837336 8.942396 8.944907 7.837958 6.554825 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823012 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713582 2.389442 1.382162 32 H 5.626666 5.613916 6.431017 7.190945 7.201856 33 H 3.165163 3.687930 4.092582 4.082413 3.605928 34 H 3.200441 3.617291 4.999639 5.880571 5.636135 35 H 2.762623 4.037351 4.989102 5.046184 4.094154 36 H 7.308979 8.318962 9.601091 10.029721 9.215602 37 H 8.331572 9.142635 10.508501 11.151127 10.504459 38 H 10.046227 10.630484 12.013652 12.839121 12.369029 39 H 8.149406 8.192244 9.477695 10.607394 10.582146 40 H 5.905147 6.139595 7.478567 8.484853 8.322990 41 H 2.145753 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144059 1.083107 2.163091 43 H 3.407286 3.867059 3.375449 2.163437 1.083323 44 H 2.739793 3.987824 4.920176 4.975278 4.040011 45 H 3.460993 4.488565 5.708034 6.129143 5.423377 46 H 3.319649 3.649092 4.727918 5.433669 5.217477 47 H 4.007906 4.724310 5.633950 5.957163 5.405171 48 H 2.671988 3.194762 3.927430 4.236661 3.850515 31 32 33 34 35 31 C 0.000000 32 H 6.467297 0.000000 33 H 3.108951 4.161365 0.000000 34 H 4.434619 5.022937 4.980534 0.000000 35 H 2.827853 7.126660 4.780464 3.484030 0.000000 36 H 7.860823 8.794791 8.574579 5.230815 5.211451 37 H 9.129028 8.392231 9.261700 5.633074 6.806453 38 H 11.022849 9.122343 10.880895 7.018164 8.931573 39 H 9.437908 7.381694 9.493140 5.012969 8.081827 40 H 7.130876 6.478857 7.590360 2.757029 5.632920 41 H 3.363411 5.279562 4.250929 3.182692 4.521243 42 H 3.383811 7.969377 4.846763 6.933344 6.052367 43 H 2.132492 7.987671 4.103470 6.554138 4.562651 44 H 2.799889 5.158744 2.678234 3.644691 2.561455 45 H 4.098893 4.602173 3.784180 2.559247 3.028730 46 H 4.242277 7.414817 6.258622 2.653961 3.060111 47 H 4.428919 8.595981 6.840321 3.882218 2.514209 48 H 3.069605 7.888046 5.750195 3.754934 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.317020 0.000000 38 H 4.708616 2.455997 0.000000 39 H 6.282666 4.951683 4.298160 0.000000 40 H 4.744339 4.292281 4.950942 2.470238 0.000000 41 H 8.221583 8.815347 10.100035 7.352290 5.457211 42 H 11.090992 12.233384 13.910288 11.583561 9.503219 43 H 9.723048 11.144886 13.113484 11.541562 9.239462 44 H 6.056346 7.087434 9.032987 8.287008 6.107915 45 H 4.864451 5.513087 7.318991 6.656299 4.598829 46 H 5.799118 6.885520 8.468963 6.399449 4.061762 47 H 5.351783 6.963016 8.869534 7.555180 5.164214 48 H 6.691956 8.110882 9.929637 8.105597 5.719812 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478585 5.974380 4.513720 0.000000 45 H 4.571399 7.186900 6.069416 1.770147 0.000000 46 H 3.490857 6.387402 6.050849 4.763313 4.411456 47 H 4.893563 6.870291 5.983382 4.909288 4.829050 48 H 3.557921 5.131737 4.545116 4.417898 4.744954 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768154 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724512 0.0654873 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4530802741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000005 0.000014 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2281. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1283 220. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3299. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2210 1158. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000402 0.000000769 0.000000319 2 9 0.000000509 0.000001097 0.000000567 3 9 -0.000000087 0.000000305 -0.000000265 4 8 0.000000039 -0.000000234 -0.000000034 5 7 0.000000611 0.000000339 0.000000136 6 7 0.000000772 -0.000000360 0.000000651 7 7 0.000001015 -0.000000089 0.000000691 8 7 -0.000000555 0.000000356 -0.000000211 9 7 -0.000000588 -0.000001994 -0.000001229 10 6 0.000001060 -0.000001363 -0.000000101 11 6 0.000000710 -0.000000601 0.000000599 12 6 0.000000557 -0.000000268 0.000000251 13 6 -0.000000343 0.000000731 0.000000028 14 6 -0.000000176 0.000000633 0.000000172 15 6 -0.000000618 0.000000965 0.000000035 16 6 0.000000716 0.000000160 0.000000272 17 6 -0.000000175 0.000000164 -0.000000119 18 6 -0.000000007 -0.000000043 -0.000000178 19 6 -0.000000202 -0.000001927 -0.000000744 20 6 -0.000000264 -0.000000511 -0.000000289 21 6 -0.000000141 -0.000000658 -0.000000455 22 6 -0.000000121 -0.000001166 -0.000000577 23 6 -0.000000457 -0.000001264 -0.000000717 24 6 -0.000000507 -0.000001072 -0.000000818 25 6 -0.000000422 -0.000000770 -0.000000590 26 6 -0.000000018 0.000000519 0.000000305 27 6 0.000000046 0.000000330 -0.000000108 28 6 -0.000000645 0.000000685 0.000000584 29 6 0.000000088 0.000000954 0.000000167 30 6 0.000000284 0.000001114 0.000000476 31 6 -0.000000034 0.000000985 0.000000689 32 1 0.000001023 -0.000001090 0.000000158 33 1 0.000000939 0.000000298 0.000000700 34 1 -0.000000146 -0.000000212 -0.000000141 35 1 -0.000000069 0.000000974 0.000000357 36 1 -0.000000033 0.000000213 0.000000090 37 1 0.000000026 -0.000000551 -0.000000145 38 1 -0.000000092 -0.000001259 -0.000000485 39 1 -0.000000610 -0.000001305 -0.000000930 40 1 -0.000000509 -0.000000553 -0.000000566 41 1 -0.000000310 0.000000093 -0.000000209 42 1 -0.000000088 0.000001100 0.000000436 43 1 0.000000256 0.000001432 0.000000742 44 1 0.000000598 0.000000497 0.000000489 45 1 0.000000512 0.000000085 0.000000388 46 1 -0.000000748 0.000000519 -0.000000275 47 1 -0.000000768 0.000000997 -0.000000081 48 1 -0.000000628 0.000000976 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001994 RMS 0.000000638 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 0.000000113 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 43 DE= 5.78D-11 DEPred=-2.53D-11 R=-2.28D+00 Trust test=-2.28D+00 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00212 0.00260 0.00306 0.00404 0.00682 Eigenvalues --- 0.00856 0.01019 0.01484 0.01547 0.01648 Eigenvalues --- 0.01822 0.01911 0.02033 0.02123 0.02127 Eigenvalues --- 0.02177 0.02189 0.02218 0.02223 0.02232 Eigenvalues --- 0.02238 0.02239 0.02262 0.02263 0.02272 Eigenvalues --- 0.02290 0.02298 0.02300 0.02342 0.02433 Eigenvalues --- 0.02501 0.02560 0.02646 0.03232 0.04362 Eigenvalues --- 0.04676 0.05031 0.05192 0.05408 0.05534 Eigenvalues --- 0.05612 0.06006 0.06742 0.06959 0.07199 Eigenvalues --- 0.07436 0.08531 0.08547 0.09523 0.12711 Eigenvalues --- 0.15200 0.15812 0.15910 0.15990 0.15996 Eigenvalues --- 0.15999 0.16001 0.16004 0.16005 0.16016 Eigenvalues --- 0.16053 0.16095 0.16288 0.17293 0.17453 Eigenvalues --- 0.18803 0.19475 0.21018 0.22025 0.22363 Eigenvalues --- 0.22844 0.23042 0.23329 0.23472 0.23714 Eigenvalues --- 0.24154 0.24552 0.24755 0.24949 0.24997 Eigenvalues --- 0.25183 0.25226 0.25707 0.25896 0.26568 Eigenvalues --- 0.27591 0.29250 0.29647 0.30268 0.30575 Eigenvalues --- 0.32516 0.33079 0.34017 0.34517 0.34692 Eigenvalues --- 0.34719 0.34881 0.34956 0.35113 0.35491 Eigenvalues --- 0.35534 0.35568 0.35595 0.35614 0.35673 Eigenvalues --- 0.35867 0.35939 0.36047 0.36291 0.36454 Eigenvalues --- 0.38802 0.40388 0.40731 0.42473 0.42780 Eigenvalues --- 0.43366 0.43890 0.46095 0.46295 0.46861 Eigenvalues --- 0.47021 0.47200 0.47346 0.47480 0.48017 Eigenvalues --- 0.48513 0.48649 0.49731 0.51596 0.52265 Eigenvalues --- 0.52806 0.53331 0.54008 0.56247 0.60119 Eigenvalues --- 0.65881 0.66964 1.30659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.64173440D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12476796D-03 Quartic linear search produced a step of -0.85040. Iteration 1 RMS(Cart)= 0.00002838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 -0.00000 0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 -0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 -0.00000 0.00000 2.65924 R6 1.84678 0.00000 -0.00000 0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 -0.00000 0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 -0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 -0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 -0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 -0.00000 0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 -0.00000 -0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 0.00000 -0.00000 2.78464 R32 2.70982 0.00000 0.00000 -0.00000 0.00000 2.70982 R33 2.64393 -0.00000 -0.00000 0.00000 0.00000 2.64393 R34 2.64246 -0.00000 -0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04823 0.00000 -0.00000 0.00000 -0.00000 2.04823 R37 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63154 0.00000 0.00000 -0.00000 0.00000 2.63154 R44 2.63187 0.00000 -0.00000 0.00000 -0.00000 2.63187 R45 2.61470 -0.00000 -0.00000 0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56249 -0.00000 -0.00000 0.00000 -0.00000 1.56249 A2 1.86281 0.00000 -0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11318 -0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 -0.00000 -0.00000 -0.00000 -0.00000 2.25997 A6 1.79151 -0.00000 -0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 -0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 0.00000 0.00000 -0.00000 0.00000 2.12462 A11 2.15215 -0.00000 -0.00000 0.00000 -0.00000 2.15215 A12 1.92917 0.00000 0.00000 -0.00000 0.00000 1.92917 A13 2.14576 0.00000 0.00000 -0.00000 0.00000 2.14576 A14 2.20821 -0.00000 -0.00000 0.00000 -0.00000 2.20821 A15 1.96770 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89735 0.00000 -0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 0.00000 -0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 -0.00000 0.00000 -0.00000 0.00000 1.89647 A21 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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 0.000028 0.000004 NO Predicted change in Energy=-5.282934D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978038 7.926460 6.673607 2 9 0 -1.989428 10.819134 2.821685 3 9 0 2.367609 9.376305 -0.054869 4 8 0 1.084488 8.418461 4.469849 5 7 0 1.125844 11.197431 5.089306 6 7 0 2.143062 10.918456 5.935876 7 7 0 2.702389 12.622740 4.566933 8 7 0 -0.492320 7.381520 6.489974 9 7 0 3.769259 4.254657 11.990150 10 6 0 3.060243 11.796419 5.583958 11 6 0 1.480521 12.212808 4.284062 12 6 0 -0.101853 10.427954 5.115853 13 6 0 -0.055093 9.191363 4.179647 14 6 0 -1.351165 8.339211 4.373842 15 6 0 -1.368854 7.117855 3.443968 16 6 0 -1.478307 7.879556 5.803321 17 6 0 -2.193828 7.228740 8.034155 18 6 0 -0.874515 7.012780 7.765493 19 6 0 2.985374 4.722491 11.278653 20 6 0 0.121035 6.429868 8.682280 21 6 0 -0.114447 6.371419 10.060192 22 6 0 0.818225 5.810093 10.914168 23 6 0 2.013889 5.301868 10.397274 24 6 0 2.264410 5.361890 9.023800 25 6 0 1.322490 5.922395 8.178000 26 6 0 0.069760 9.649391 2.729937 27 6 0 1.178940 9.295030 1.966164 28 6 0 1.283361 9.734482 0.658330 29 6 0 0.320509 10.524925 0.057866 30 6 0 -0.791302 10.885695 0.808363 31 6 0 -0.893043 10.445721 2.114672 32 1 0 4.018687 11.847792 6.081384 33 1 0 0.825691 12.618017 3.526294 34 1 0 0.912958 7.973639 5.322945 35 1 0 -2.207701 8.974681 4.140625 36 1 0 -2.744088 7.002972 8.934774 37 1 0 -1.027526 6.782222 10.475300 38 1 0 0.628896 5.770887 11.980420 39 1 0 3.191682 4.967686 8.624654 40 1 0 1.511258 5.963577 7.112553 41 1 0 1.954003 8.677646 2.398883 42 1 0 0.440858 10.847467 -0.969074 43 1 0 -1.579814 11.502616 0.394544 44 1 0 -0.929741 11.081079 4.841273 45 1 0 -0.240108 10.104684 6.146831 46 1 0 -0.486674 6.499192 3.616886 47 1 0 -2.259790 6.513952 3.627451 48 1 0 -1.377168 7.427782 2.397711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917542 0.000000 3 F 8.714951 5.416648 0.000000 4 O 4.647874 4.234222 4.799681 0.000000 5 N 5.481888 3.871709 5.596518 2.847475 0.000000 6 N 5.976784 5.175473 6.190127 3.085416 1.352494 7 N 7.665531 5.320905 5.657957 4.505885 2.188579 8 N 2.551367 5.245462 7.415749 2.764503 4.375100 9 N 9.342045 12.661580 13.163525 9.005564 10.139596 10 C 7.254292 5.838186 6.175197 4.068839 2.084555 11 C 6.630343 4.015149 5.259182 3.819481 1.343580 12 C 4.117828 2.996526 5.825853 2.421320 1.449150 13 C 4.045173 2.869731 4.882091 1.407210 2.499279 14 C 2.847103 2.994427 5.875230 2.438832 3.849270 15 C 3.697821 3.804184 5.594963 2.960219 5.057034 16 C 1.734586 4.218117 7.165871 2.938790 4.277816 17 C 1.718398 6.332658 9.531581 4.986689 5.953390 18 C 2.540047 6.338187 8.789521 4.083491 5.354878 19 C 8.187439 11.551537 12.267369 7.977052 9.148263 20 C 3.984823 7.620124 9.490330 4.756818 6.053822 21 C 4.699709 8.700213 10.839944 6.072870 7.038353 22 C 6.072313 9.922787 11.637793 6.957279 7.940218 23 C 6.758218 10.190992 11.223790 6.761014 7.982532 24 C 6.291557 9.292087 9.927155 5.610107 7.129524 25 C 4.977350 7.977278 8.988988 4.476312 6.115939 26 C 5.273528 2.370014 3.620750 2.360542 3.013032 27 C 6.427555 3.618475 2.346085 2.654380 3.657316 28 C 7.590258 4.070346 1.346305 4.037219 4.668894 29 C 7.835845 3.614009 2.350033 4.948379 5.139671 30 C 6.923869 2.343800 3.605848 4.797115 4.700968 31 C 5.610505 1.356969 4.059853 3.683378 3.672794 32 H 8.042495 6.912396 6.818204 4.792377 3.126616 33 H 6.810627 3.414286 5.070594 4.312024 2.133346 34 H 4.119024 4.772524 5.744942 0.977273 3.239250 35 H 2.847487 2.277994 6.220685 3.355038 4.117418 36 H 2.453658 7.245858 10.610175 6.049558 6.881677 37 H 4.423421 8.706305 11.364008 6.572924 7.289719 38 H 6.768954 10.780670 12.683467 7.976584 8.785316 39 H 7.115222 9.734362 9.769808 5.797458 7.454938 40 H 4.919285 7.364970 7.984484 3.632144 5.624527 41 H 6.569822 4.507258 2.584588 2.261003 3.778034 42 H 8.867451 4.502992 2.590841 5.991345 6.107016 43 H 7.360064 2.554592 4.506142 5.763561 5.427201 44 H 4.183848 2.295711 6.144182 3.359257 2.073761 45 H 3.538136 3.824546 6.766964 2.722163 2.044084 46 H 4.193749 4.642468 5.468683 2.622916 5.180895 47 H 3.433675 4.388274 6.570035 3.939668 5.961083 48 H 4.592902 3.472159 4.882135 3.366742 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445467 6.432312 0.000000 9 N 9.149042 11.236867 7.628255 0.000000 10 C 1.317531 1.358383 5.738719 9.920695 0.000000 11 C 2.200636 1.319478 5.665642 11.311689 2.087733 12 C 2.439810 3.603078 3.364734 10.017538 3.477164 13 C 3.301374 4.419055 2.967205 10.000035 4.296943 14 C 4.615417 5.900611 2.476449 10.045420 5.733863 15 C 5.743494 6.938288 3.180564 10.374745 6.788624 16 C 4.729355 6.442412 1.300655 8.885590 5.999031 17 C 6.068392 8.067825 2.302817 7.749418 7.380543 18 C 5.263798 7.382187 1.381662 6.857084 6.566934 19 C 8.224641 10.370207 6.488161 1.157399 9.081608 20 C 5.637264 7.870904 2.467398 5.383594 6.858455 21 C 6.540785 8.785754 3.729550 4.825827 7.716602 22 C 7.254926 9.499981 4.874465 3.505100 8.323094 23 C 7.174038 9.384140 5.086554 2.591376 8.151200 24 C 6.358099 8.530852 4.254261 3.505677 7.339552 25 C 5.537245 7.735539 2.876111 4.827061 6.652293 26 C 4.023326 4.375626 4.426856 11.337593 4.658128 27 C 4.395868 4.489828 5.188399 11.515008 4.783793 28 C 5.476620 5.062890 6.534335 12.830367 5.627673 29 C 6.166650 5.514152 7.205117 13.913647 6.297661 30 C 5.907872 5.417569 6.682016 13.776856 6.202429 31 C 4.903367 4.866224 5.356601 12.553542 5.430359 32 H 2.098286 2.150987 6.361109 9.624522 1.081058 33 H 3.229561 2.145915 6.159663 12.257539 3.146781 34 H 3.249736 5.038627 1.920252 8.151129 4.392335 35 H 5.092183 6.131807 3.316645 10.936989 6.147898 36 H 6.943243 8.962362 3.345266 7.701445 8.239864 37 H 6.911399 9.106741 4.065517 5.629610 8.110318 38 H 8.082492 10.305680 5.830631 3.487252 9.117741 39 H 6.613683 8.677809 4.894418 3.488348 7.476276 40 H 5.131722 7.227962 2.532290 5.640030 6.225593 41 H 4.191335 4.563365 4.939784 10.716827 4.592953 42 H 7.112023 6.238068 8.277742 14.915927 7.120668 43 H 6.701299 6.082826 7.437764 14.683446 6.967529 44 H 3.265995 3.955294 4.073854 10.944729 4.121076 45 H 2.527098 4.182700 2.756262 9.189246 3.751148 46 H 5.641198 6.969258 3.005523 9.657249 6.671627 47 H 6.641806 7.926105 3.474286 10.554079 7.748234 48 H 6.090602 6.952403 4.187089 11.338841 6.994839 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390892 1.551717 0.000000 14 C 4.799090 2.544447 1.563227 0.000000 15 C 5.897732 3.918832 2.562543 1.535151 0.000000 16 C 5.462590 2.976839 2.526399 1.506936 2.481676 17 C 7.239128 4.809139 4.825278 3.916773 4.665050 18 C 6.686319 4.391016 4.275040 3.672861 4.350976 19 C 10.358269 8.947814 8.922507 8.919789 9.277896 20 C 7.391544 5.362255 5.284939 4.937165 5.489354 21 C 8.368359 6.395477 6.521994 6.142983 6.775332 22 C 9.240764 7.469381 7.586135 7.340201 7.892873 23 C 9.242129 7.658103 7.620219 7.538618 7.942873 24 C 8.367478 6.821749 6.596269 6.599919 6.886112 25 C 7.399800 5.630769 5.345158 5.240329 5.575259 26 C 3.313104 2.515593 1.525463 2.537326 2.998020 27 C 3.738587 3.583920 2.536353 3.621040 3.662683 28 C 4.396237 4.719028 3.806062 4.763668 4.651963 29 C 4.696308 5.076517 4.348396 5.118544 5.091931 30 C 4.359231 4.386267 3.844259 4.417089 4.634285 31 C 3.669149 3.103769 2.557283 3.122677 3.614985 32 H 3.131435 4.463971 5.221963 6.637857 7.638970 33 H 1.080374 2.860666 3.597862 4.874959 5.922380 34 H 4.401359 2.663905 1.930571 2.482074 3.077270 35 H 4.910094 2.738187 2.163838 1.091726 2.153322 36 H 8.162036 5.770274 5.884809 4.952561 5.661573 37 H 8.608891 6.547665 6.810641 6.305295 7.047609 38 H 10.072614 8.327338 8.545148 8.269036 8.869969 39 H 8.617460 7.278296 6.938233 7.076301 7.229193 40 H 6.859607 5.149719 4.634004 4.619268 4.804781 41 H 4.034285 3.830411 2.733403 3.865118 3.816612 42 H 5.526345 6.123468 5.431204 6.168424 6.054750 43 H 4.999837 5.062610 4.689741 5.088637 5.345055 44 H 2.720416 1.089663 2.184899 2.813170 4.225213 45 H 3.297675 1.089281 2.176740 2.737668 4.183381 46 H 6.079506 4.222577 2.784016 2.169331 1.091277 47 H 6.848214 4.710780 3.511999 2.171237 1.091848 48 H 5.883977 4.244497 2.834325 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737621 6.605466 5.699689 0.000000 20 C 3.598319 2.533151 1.473569 4.226195 0.000000 21 C 4.717578 3.027152 2.500937 3.716518 1.399110 22 C 5.973065 4.402215 3.771734 2.451991 2.418991 23 C 6.320152 5.196349 4.265720 1.433977 2.792218 24 C 5.542388 4.933600 3.763193 2.452138 2.418940 25 C 4.161015 3.753894 2.487153 3.717392 1.398328 26 C 3.869692 6.254447 5.761962 10.288620 6.767448 27 C 4.877325 7.243316 6.561826 10.530611 7.377976 28 C 6.126866 8.530672 7.910490 11.866261 8.755298 29 C 6.576015 8.989323 8.553992 12.910299 9.549336 30 C 5.870132 8.219031 7.962918 12.723024 9.093147 31 C 4.531431 6.861580 6.611899 11.479374 7.764593 32 H 6.785363 7.984002 7.082160 8.879710 7.163117 33 H 5.739884 7.647393 7.230505 11.273980 8.085414 34 H 2.440853 4.190185 3.175587 7.094739 3.780939 35 H 2.120347 4.267092 4.331987 9.797989 5.703132 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820243 2.742048 2.723899 4.581619 2.158302 38 H 6.858816 5.066174 4.644152 2.672938 3.401456 39 H 6.184474 5.870671 4.631903 2.673274 3.401496 40 H 3.784517 4.022145 2.686832 4.590174 2.148067 41 H 4.899785 7.145636 6.290691 9.775340 6.920502 42 H 7.639176 10.054595 9.629522 13.928270 10.619139 43 H 6.510893 8.775345 8.659501 13.611571 9.864696 44 H 3.387655 5.160709 5.010506 9.858987 6.123008 45 H 2.569500 3.956016 3.547170 8.106006 4.479197 46 H 2.769339 4.791542 4.198230 8.597352 5.102189 47 H 2.685144 4.464786 4.392176 9.447855 5.588086 48 H 3.436933 5.698776 5.407215 10.257753 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031916 9.070946 9.025999 7.925394 6.718722 27 C 8.702507 9.609458 9.366221 8.152181 7.069807 28 C 10.082611 10.990878 10.725146 9.490158 8.430834 29 C 10.839157 11.846378 11.706888 10.527282 9.387430 30 C 10.316644 11.422767 11.445324 10.360656 9.133127 31 C 8.963115 10.092008 10.174034 9.140618 7.882450 32 H 7.931227 8.369741 8.092913 7.334999 6.839269 33 H 9.088216 10.046322 10.106841 9.216500 8.168019 34 H 5.105309 5.995972 5.839454 4.726942 3.539302 35 H 6.797055 8.065466 8.393869 7.543039 6.170826 36 H 2.929238 4.246297 5.260324 5.271255 4.275209 37 H 1.083876 2.131769 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263947 9.056651 8.681804 7.414857 6.433382 42 H 11.915874 12.912358 12.744488 11.544454 10.426052 43 H 11.040888 12.199094 12.305226 11.267237 10.007218 44 H 7.076914 8.229139 8.540105 7.772082 6.543570 45 H 5.409940 6.503160 6.798075 6.086350 4.904988 46 H 6.455313 7.444995 7.325303 6.172247 4.940600 47 H 6.782549 7.941401 8.097159 7.135560 5.821526 48 H 7.837345 8.942411 8.944931 7.837988 6.554852 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626650 5.613892 6.430987 7.190916 7.201831 33 H 3.165179 3.687957 4.092609 4.082430 3.605933 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762626 4.037355 4.989106 5.046189 4.094158 36 H 7.308986 8.318966 9.601094 10.029726 9.215609 37 H 8.331588 9.142652 10.508517 11.151142 10.504474 38 H 10.046237 10.630496 12.013664 12.839131 12.369037 39 H 8.149384 8.192224 9.477676 10.607376 10.582127 40 H 5.905122 6.139571 7.478546 8.484833 8.322971 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739794 3.987826 4.920178 4.975281 4.040013 45 H 3.460993 4.488564 5.708033 6.129143 5.423378 46 H 3.319646 3.649090 4.727914 5.433663 5.217471 47 H 4.007906 4.724312 5.633951 5.957163 5.405169 48 H 2.671988 3.194766 3.927432 4.236659 3.850510 31 32 33 34 35 31 C 0.000000 32 H 6.467279 0.000000 33 H 3.108954 4.161364 0.000000 34 H 4.434619 5.022931 4.980544 0.000000 35 H 2.827856 7.126655 4.780457 3.484032 0.000000 36 H 7.860832 8.794841 8.574597 5.230821 5.211450 37 H 9.129042 8.392304 9.261728 5.633091 6.806453 38 H 11.022856 9.122394 10.880908 7.018175 8.931571 39 H 9.437887 7.381600 9.493090 5.012945 8.081823 40 H 7.130855 6.478772 7.590312 2.756993 5.632917 41 H 3.363411 5.279541 4.250961 3.182693 4.521247 42 H 3.383811 7.969345 4.846779 6.933345 6.052372 43 H 2.132492 7.987647 4.103466 6.554138 4.562655 44 H 2.799889 5.158746 2.678226 3.644685 2.561445 45 H 4.098894 4.602178 3.784176 2.559239 3.028727 46 H 4.242272 7.414819 6.258636 2.653978 3.060111 47 H 4.428917 8.595982 6.840324 3.882231 2.514209 48 H 3.069600 7.888040 5.750202 3.754948 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.317010 0.000000 38 H 4.708611 2.455997 0.000000 39 H 6.282670 4.951682 4.298159 0.000000 40 H 4.744344 4.292281 4.950942 2.470238 0.000000 41 H 8.221585 8.815365 10.100050 7.352270 5.457186 42 H 11.090997 12.233400 13.910299 11.583543 9.503201 43 H 9.723057 11.144899 13.113491 11.541542 9.239444 44 H 6.056365 7.087453 9.032990 8.286958 6.107865 45 H 4.864479 5.513114 7.318998 6.656241 4.598769 46 H 5.799107 6.885526 8.468980 6.399497 4.061810 47 H 5.351763 6.963008 8.869541 7.555232 5.164267 48 H 6.691945 8.110884 9.929648 8.105633 5.719845 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478587 5.974382 4.513722 0.000000 45 H 4.571397 7.186900 6.069417 1.770147 0.000000 46 H 3.490859 6.387397 6.050842 4.763309 4.411461 47 H 4.893567 6.870290 5.983378 4.909281 4.829052 48 H 3.557929 5.131735 4.545109 4.417891 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299189 0.0724514 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4531814211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40162.chk" B after Tr= 0.000028 0.000003 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. B after Tr= 0.000018 -0.000014 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3629 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3106 1486. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000097 0.000000799 0.000000300 2 9 0.000000406 0.000001112 0.000000644 3 9 -0.000000296 0.000000364 -0.000000138 4 8 -0.000000050 -0.000000018 -0.000000094 5 7 0.000000637 -0.000000029 0.000000295 6 7 0.000000787 -0.000000561 0.000000336 7 7 0.000001057 -0.000000489 0.000000415 8 7 -0.000000302 0.000000091 -0.000000104 9 7 -0.000000592 -0.000001995 -0.000001214 10 6 0.000000917 -0.000000860 0.000000269 11 6 0.000000831 -0.000000202 0.000000588 12 6 0.000000480 0.000000102 0.000000364 13 6 -0.000000009 0.000000472 0.000000188 14 6 -0.000000142 0.000000699 0.000000208 15 6 -0.000000578 0.000000888 -0.000000012 16 6 0.000000039 0.000000372 0.000000163 17 6 -0.000000134 0.000000132 -0.000000027 18 6 -0.000000104 -0.000000039 -0.000000180 19 6 -0.000000120 -0.000001964 -0.000000693 20 6 -0.000000270 -0.000000525 -0.000000307 21 6 -0.000000120 -0.000000657 -0.000000374 22 6 -0.000000326 -0.000001124 -0.000000516 23 6 -0.000000458 -0.000001261 -0.000000772 24 6 -0.000000475 -0.000001022 -0.000000961 25 6 -0.000000398 -0.000000795 -0.000000596 26 6 -0.000000027 0.000000568 0.000000224 27 6 -0.000000089 0.000000348 -0.000000020 28 6 -0.000000324 0.000000605 0.000000244 29 6 0.000000005 0.000000960 0.000000292 30 6 0.000000213 0.000001133 0.000000516 31 6 0.000000109 0.000000937 0.000000506 32 1 0.000001008 -0.000001133 0.000000162 33 1 0.000000948 0.000000229 0.000000666 34 1 -0.000000218 -0.000000198 -0.000000165 35 1 -0.000000072 0.000000889 0.000000304 36 1 -0.000000043 0.000000207 0.000000074 37 1 0.000000025 -0.000000574 -0.000000156 38 1 -0.000000098 -0.000001296 -0.000000487 39 1 -0.000000567 -0.000001284 -0.000000924 40 1 -0.000000484 -0.000000540 -0.000000545 41 1 -0.000000315 0.000000089 -0.000000164 42 1 -0.000000061 0.000001094 0.000000411 43 1 0.000000269 0.000001432 0.000000739 44 1 0.000000642 0.000000475 0.000000577 45 1 0.000000496 0.000000014 0.000000329 46 1 -0.000000734 0.000000535 -0.000000264 47 1 -0.000000742 0.000001027 -0.000000078 48 1 -0.000000625 0.000000989 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001995 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000577 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 15 16 19 44 DE= -2.68D-11 DEPred=-5.28D-11 R= 5.08D-01 Trust test= 5.08D-01 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00216 0.00298 0.00303 0.00405 0.00812 Eigenvalues --- 0.00852 0.01025 0.01317 0.01630 0.01663 Eigenvalues --- 0.01824 0.01908 0.02035 0.02121 0.02126 Eigenvalues --- 0.02176 0.02189 0.02217 0.02222 0.02232 Eigenvalues --- 0.02239 0.02243 0.02262 0.02264 0.02275 Eigenvalues --- 0.02296 0.02298 0.02322 0.02346 0.02435 Eigenvalues --- 0.02505 0.02587 0.02660 0.03235 0.04359 Eigenvalues --- 0.04689 0.05097 0.05200 0.05459 0.05518 Eigenvalues --- 0.05616 0.06002 0.06739 0.06846 0.07139 Eigenvalues --- 0.07522 0.08398 0.08563 0.09552 0.12705 Eigenvalues --- 0.15269 0.15649 0.15819 0.15956 0.15995 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16020 0.16091 0.16268 0.17206 0.17306 Eigenvalues --- 0.18781 0.19355 0.21147 0.22025 0.22108 Eigenvalues --- 0.22743 0.23049 0.23316 0.23436 0.23703 Eigenvalues --- 0.24178 0.24552 0.24770 0.24908 0.24996 Eigenvalues --- 0.25024 0.25200 0.25757 0.25922 0.26261 Eigenvalues --- 0.27659 0.29311 0.29612 0.30224 0.31127 Eigenvalues --- 0.32356 0.33000 0.33994 0.34557 0.34663 Eigenvalues --- 0.34710 0.34928 0.34972 0.35090 0.35491 Eigenvalues --- 0.35535 0.35571 0.35595 0.35618 0.35684 Eigenvalues --- 0.35866 0.35935 0.36030 0.36290 0.36425 Eigenvalues --- 0.38617 0.40512 0.40555 0.42450 0.42779 Eigenvalues --- 0.43377 0.43733 0.45782 0.46098 0.46973 Eigenvalues --- 0.47038 0.47269 0.47313 0.47644 0.48019 Eigenvalues --- 0.48327 0.48669 0.50215 0.51683 0.52152 Eigenvalues --- 0.52640 0.53328 0.54015 0.55786 0.60069 Eigenvalues --- 0.65375 0.66987 1.30589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-3.28810078D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16087695D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 -0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 -0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 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-0.00000 0.01492 D103 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D105 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D106 3.12677 0.00000 0.00000 0.00000 0.00000 3.12677 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00036 D111 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D112 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D116 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D121 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-5.631414D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978049 7.926426 6.673593 2 9 0 -1.989418 10.819158 2.821703 3 9 0 2.367578 9.376287 -0.054890 4 8 0 1.084485 8.418448 4.469839 5 7 0 1.125866 11.197415 5.089306 6 7 0 2.143091 10.918423 5.935863 7 7 0 2.702421 12.622713 4.566927 8 7 0 -0.492321 7.381529 6.489977 9 7 0 3.769266 4.254709 11.990176 10 6 0 3.060277 11.796380 5.583942 11 6 0 1.480546 12.212795 4.284065 12 6 0 -0.101837 10.427949 5.115856 13 6 0 -0.055091 9.191361 4.179645 14 6 0 -1.351168 8.339218 4.373844 15 6 0 -1.368872 7.117867 3.443963 16 6 0 -1.478310 7.879555 5.803320 17 6 0 -2.193840 7.228704 8.034141 18 6 0 -0.874520 7.012768 7.765489 19 6 0 2.985379 4.722532 11.278673 20 6 0 0.121032 6.429868 8.682282 21 6 0 -0.114481 6.371369 10.060186 22 6 0 0.818193 5.810055 10.914168 23 6 0 2.013890 5.301895 10.397288 24 6 0 2.264442 5.361968 9.023821 25 6 0 1.322519 5.922458 8.178015 26 6 0 0.069756 9.649393 2.729936 27 6 0 1.178926 9.295021 1.966153 28 6 0 1.283341 9.734475 0.658319 29 6 0 0.320493 10.524932 0.057865 30 6 0 -0.791307 10.885712 0.808372 31 6 0 -0.893042 10.445735 2.114681 32 1 0 4.018726 11.847739 6.081358 33 1 0 0.825712 12.618016 3.526307 34 1 0 0.912957 7.973632 5.322938 35 1 0 -2.207701 8.974695 4.140633 36 1 0 -2.744104 7.002921 8.934753 37 1 0 -1.027587 6.782121 10.475285 38 1 0 0.628840 5.770809 11.980414 39 1 0 3.191741 4.967814 8.624686 40 1 0 1.511312 5.963678 7.112574 41 1 0 1.953985 8.677626 2.398864 42 1 0 0.440838 10.847475 -0.969075 43 1 0 -1.579816 11.502643 0.394562 44 1 0 -0.929721 11.081082 4.841282 45 1 0 -0.240091 10.104676 6.146833 46 1 0 -0.486694 6.499198 3.616874 47 1 0 -2.259810 6.513969 3.627449 48 1 0 -1.377189 7.427798 2.397708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917555 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647882 4.234222 4.799683 0.000000 5 N 5.481921 3.871704 5.596526 2.847475 0.000000 6 N 5.976819 5.175468 6.190129 3.085409 1.352495 7 N 7.665565 5.320899 5.657967 4.505883 2.188579 8 N 2.551367 5.245458 7.415752 2.764503 4.375089 9 N 9.342046 12.661568 13.163545 9.005567 10.139563 10 C 7.254327 5.838179 6.175201 4.068833 2.084555 11 C 6.630375 4.015143 5.259195 3.819482 1.343580 12 C 4.117859 2.996522 5.825857 2.421320 1.449150 13 C 4.045184 2.869730 4.882091 1.407210 2.499279 14 C 2.847101 2.994428 5.875225 2.438831 3.849269 15 C 3.697800 3.804187 5.594953 2.960218 5.057033 16 C 1.734587 4.218120 7.165869 2.938791 4.277820 17 C 1.718398 6.332665 9.531583 4.986698 5.953416 18 C 2.540048 6.338187 8.789525 4.083497 5.354883 19 C 8.187440 11.551527 12.267387 7.977056 9.148233 20 C 3.984823 7.620120 9.490339 4.756823 6.053815 21 C 4.699706 8.700221 10.839968 6.072893 7.038383 22 C 6.072311 9.922791 11.637820 6.957299 7.940235 23 C 6.758219 10.190984 11.223805 6.761017 7.982508 24 C 6.291561 9.292067 9.927155 5.610092 7.129461 25 C 4.977355 7.977260 8.988983 4.476293 6.115879 26 C 5.273534 2.370014 3.620750 2.360543 3.013033 27 C 6.427557 3.618474 2.346085 2.654381 3.657322 28 C 7.590257 4.070346 1.346305 4.037220 4.668900 29 C 7.835846 3.614009 2.350033 4.948381 5.139675 30 C 6.923874 2.343800 3.605848 4.797116 4.700968 31 C 5.610513 1.356969 4.059852 3.683378 3.672793 32 H 8.042531 6.912389 6.818204 4.792369 3.126616 33 H 6.810656 3.414281 5.070614 4.312028 2.133346 34 H 4.119032 4.772522 5.744946 0.977273 3.239242 35 H 2.847488 2.277996 6.220681 3.355037 4.117418 36 H 2.453657 7.245867 10.610177 6.049568 6.881709 37 H 4.423415 8.706325 11.364042 6.572960 7.289785 38 H 6.768950 10.780681 12.683503 7.976613 8.785355 39 H 7.115227 9.734333 9.769796 5.797427 7.454843 40 H 4.919293 7.364941 7.984462 3.632097 5.624428 41 H 6.569823 4.507258 2.584588 2.261005 3.778041 42 H 8.867451 4.502993 2.590841 5.991346 6.107020 43 H 7.360069 2.554592 4.506142 5.763561 5.427200 44 H 4.183882 2.295705 6.144185 3.359258 2.073761 45 H 3.538172 3.824541 6.766968 2.722164 2.044085 46 H 4.193729 4.642470 5.468671 2.622913 5.180893 47 H 3.433642 4.388279 6.570023 3.939666 5.961082 48 H 4.592883 3.472163 4.882123 3.366742 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445454 6.432302 0.000000 9 N 9.149002 11.236826 7.628257 0.000000 10 C 1.317531 1.358383 5.738707 9.920650 0.000000 11 C 2.200636 1.319478 5.665632 11.311654 2.087734 12 C 2.439810 3.603078 3.364724 10.017515 3.477164 13 C 3.301371 4.419054 2.967203 10.000031 4.296940 14 C 4.615414 5.900609 2.476451 10.045425 5.733860 15 C 5.743489 6.938285 3.180575 10.374771 6.788619 16 C 4.729358 6.442416 1.300655 8.885592 5.999034 17 C 6.068423 8.067854 2.302816 7.749418 7.380574 18 C 5.263805 7.382193 1.381663 6.857085 6.566941 19 C 8.224606 10.370171 6.488164 1.157399 9.081569 20 C 5.637257 7.870898 2.467399 5.383595 6.858449 21 C 6.540823 8.785791 3.729554 4.825827 7.716644 22 C 7.254950 9.500004 4.874468 3.505100 8.323121 23 C 7.174009 9.384112 5.086556 2.591376 8.151170 24 C 6.358019 8.530776 4.254261 3.505678 7.339467 25 C 5.537170 7.735470 2.876109 4.827062 6.652216 26 C 4.023323 4.375625 4.426856 11.337594 4.658124 27 C 4.395867 4.489832 5.188401 11.515018 4.783793 28 C 5.476620 5.062896 6.534337 12.830379 5.627673 29 C 6.166649 5.514156 7.205118 13.913654 6.297660 30 C 5.907870 5.417568 6.682015 13.776856 6.202425 31 C 4.903363 4.866220 5.356599 12.553538 5.430354 32 H 2.098286 2.150987 6.361097 9.624472 1.081058 33 H 3.229561 2.145914 6.159656 12.257508 3.146780 34 H 3.249723 5.038619 1.920253 8.151132 4.392323 35 H 5.092182 6.131806 3.316644 10.936989 6.147896 36 H 6.943283 8.962399 3.345266 7.701446 8.239905 37 H 6.911479 9.106820 4.065523 5.629609 8.110405 38 H 8.082542 10.305732 5.830636 3.487253 9.117798 39 H 6.613561 8.677690 4.894416 3.488349 7.476143 40 H 5.131597 7.227849 2.532285 5.640029 6.225465 41 H 4.191336 4.563372 4.939787 10.716842 4.592954 42 H 7.112023 6.238072 8.277743 14.915937 7.120668 43 H 6.701296 6.082823 7.437763 14.683442 6.967525 44 H 3.265997 3.955294 4.073844 10.944703 4.121077 45 H 2.527103 4.182701 2.756247 9.189217 3.751151 46 H 5.641191 6.969253 3.005539 9.657283 6.671619 47 H 6.641802 7.926103 3.474298 10.554109 7.748229 48 H 6.090597 6.952400 4.187099 11.338868 6.994833 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390892 1.551717 0.000000 14 C 4.799089 2.544446 1.563226 0.000000 15 C 5.897732 3.918832 2.562542 1.535152 0.000000 16 C 5.462594 2.976844 2.526401 1.506936 2.481674 17 C 7.239153 4.809161 4.825287 3.916773 4.665039 18 C 6.686324 4.391020 4.275044 3.672863 4.350979 19 C 10.358238 8.947793 8.922504 8.919794 9.277920 20 C 7.391537 5.362249 5.284940 4.937168 5.489365 21 C 8.368389 6.395498 6.522012 6.142989 6.775334 22 C 9.240782 7.469393 7.586149 7.340207 7.892882 23 C 9.242104 7.658085 7.620217 7.538623 7.942893 24 C 8.367414 6.821703 6.596251 6.599920 6.886143 25 C 7.399740 5.630725 5.345138 5.240330 5.575288 26 C 3.313107 2.515593 1.525463 2.537325 2.998017 27 C 3.738595 3.583923 2.536354 3.621037 3.662676 28 C 4.396247 4.719031 3.806062 4.763665 4.651954 29 C 4.696315 5.076519 4.348397 5.118542 5.091926 30 C 4.359232 4.386266 3.844258 4.417087 4.634283 31 C 3.669148 3.103768 2.557283 3.122677 3.614984 32 H 3.131436 4.463971 5.221958 6.637853 7.638963 33 H 1.080374 2.860666 3.597865 4.874960 5.922383 34 H 4.401354 2.663900 1.930569 2.482075 3.077275 35 H 4.910094 2.738187 2.163838 1.091726 2.153322 36 H 8.162068 5.770301 5.884820 4.952560 5.661559 37 H 8.608958 6.547714 6.810673 6.305303 7.047602 38 H 10.072655 8.327365 8.545170 8.269043 8.869972 39 H 8.617362 7.278229 6.938202 7.076302 7.229232 40 H 6.859509 5.149645 4.633964 4.619267 4.804822 41 H 4.034296 3.830415 2.733404 3.865114 3.816603 42 H 5.526352 6.123469 5.431204 6.168421 6.054744 43 H 4.999836 5.062609 4.689741 5.088636 5.345054 44 H 2.720414 1.089663 2.184899 2.813171 4.225213 45 H 3.297675 1.089281 2.176740 2.737667 4.183381 46 H 6.079504 4.222576 2.784014 2.169331 1.091277 47 H 6.848213 4.710780 3.511998 2.171237 1.091848 48 H 5.883977 4.244497 2.834325 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737623 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933604 3.763194 2.452139 2.418940 25 C 4.161015 3.753899 2.487154 3.717392 1.398328 26 C 3.869693 6.254454 5.761965 10.288621 6.767451 27 C 4.877324 7.243320 6.561830 10.530620 7.377982 28 C 6.126865 8.530675 7.910494 11.866272 8.755304 29 C 6.576014 8.989325 8.553995 12.910306 9.549340 30 C 5.870132 8.219035 7.962920 12.723024 9.093149 31 C 4.531432 6.861586 6.611901 11.479371 7.764593 32 H 6.785366 7.984035 7.082168 8.879666 7.163110 33 H 5.739889 7.647414 7.230509 11.273953 8.085408 34 H 2.440855 4.190194 3.175593 7.094742 3.780945 35 H 2.120347 4.267092 4.331987 9.797989 5.703132 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820246 2.742037 2.723898 4.581619 2.158302 38 H 6.858818 5.066167 4.644152 2.672939 3.401457 39 H 6.184474 5.870677 4.631904 2.673275 3.401496 40 H 3.784517 4.022154 2.686835 4.590174 2.148067 41 H 4.899785 7.145640 6.290697 9.775355 6.920511 42 H 7.639175 10.054597 9.629525 13.928279 10.619143 43 H 6.510893 8.775348 8.659503 13.611568 9.864696 44 H 3.387660 5.160732 5.010510 9.858963 6.123001 45 H 2.569504 3.956043 3.547173 8.105980 4.479187 46 H 2.769338 4.791531 4.198235 8.597384 5.102205 47 H 2.685141 4.464766 4.392176 9.447883 5.588096 48 H 3.436932 5.698766 5.407218 10.257778 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031933 9.070961 9.026001 7.925380 6.718707 27 C 8.702529 9.609479 9.366230 8.152174 7.069797 28 C 10.082633 10.990899 10.725156 9.490153 8.430826 29 C 10.839175 11.846396 11.706895 10.527275 9.387421 30 C 10.316658 11.422780 11.445325 10.360645 9.133115 31 C 8.963128 10.092018 10.174032 9.140603 7.882434 32 H 7.931274 8.369773 8.092879 7.334905 6.839186 33 H 9.088242 10.046337 10.106819 9.216444 8.167969 34 H 5.105330 5.995990 5.839457 4.726927 3.539283 35 H 6.797057 8.065467 8.393868 7.543036 6.170823 36 H 2.929228 4.246290 5.260325 5.271262 4.275217 37 H 1.083876 2.131768 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263972 9.056677 8.681817 7.414852 6.433374 42 H 11.915892 12.912376 12.744495 11.544448 10.426045 43 H 11.040899 12.199103 12.305224 11.267224 10.007205 44 H 7.076932 8.229148 8.540085 7.772038 6.543529 45 H 5.409962 6.503170 6.798052 6.086298 4.904936 46 H 6.455320 7.445009 7.325331 6.172287 4.940637 47 H 6.782542 7.941403 8.097183 7.135601 5.821565 48 H 7.837349 8.942421 8.944952 7.838017 6.554878 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626644 5.613889 6.430985 7.190912 7.201826 33 H 3.165186 3.687972 4.092626 4.082443 3.605939 34 H 3.200441 3.617294 4.999642 5.880573 5.636136 35 H 2.762624 4.037352 4.989103 5.046186 4.094157 36 H 7.308993 8.318971 9.601096 10.029729 9.215614 37 H 8.331618 9.142685 10.508549 11.151171 10.504499 38 H 10.046260 10.630526 12.013694 12.839157 12.369057 39 H 8.149359 8.192204 9.477660 10.607358 10.582105 40 H 5.905091 6.139542 7.478521 8.484810 8.322946 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739794 3.987827 4.920179 4.975281 4.040011 45 H 3.460993 4.488567 5.708036 6.129144 5.423377 46 H 3.319642 3.649082 4.727905 5.433657 5.217468 47 H 4.007903 4.724305 5.633942 5.957157 5.405167 48 H 2.671985 3.194759 3.927423 4.236653 3.850508 31 32 33 34 35 31 C 0.000000 32 H 6.467273 0.000000 33 H 3.108957 4.161364 0.000000 34 H 4.434619 5.022918 4.980542 0.000000 35 H 2.827856 7.126653 4.780458 3.484032 0.000000 36 H 7.860839 8.794885 8.574624 5.230830 5.211449 37 H 9.129068 8.392399 9.261787 5.633125 6.806458 38 H 11.022874 9.122460 10.880944 7.018201 8.931574 39 H 9.437862 7.381449 9.493006 5.012917 8.081819 40 H 7.130827 6.478634 7.590229 2.756944 5.632913 41 H 3.363411 5.279539 4.250976 3.182697 4.521244 42 H 3.383811 7.969342 4.846793 6.933346 6.052369 43 H 2.132492 7.987642 4.103468 6.554138 4.562654 44 H 2.799887 5.158748 2.678222 3.644681 2.561446 45 H 4.098892 4.602182 3.784174 2.559232 3.028726 46 H 4.242270 7.414809 6.258638 2.653985 3.060111 47 H 4.428917 8.595975 6.840327 3.882236 2.514210 48 H 3.069600 7.888032 5.750206 3.754954 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316986 0.000000 38 H 4.708599 2.455996 0.000000 39 H 6.282679 4.951682 4.298160 0.000000 40 H 4.744357 4.292282 4.950942 2.470237 0.000000 41 H 8.221589 8.815401 10.100085 7.352252 5.457155 42 H 11.090999 12.233428 13.910325 11.583528 9.503180 43 H 9.723061 11.144921 13.113506 11.541520 9.239420 44 H 6.056392 7.087498 9.033012 8.286895 6.107800 45 H 4.864511 5.513168 7.319024 6.656168 4.598687 46 H 5.799093 6.885523 8.468989 6.399547 4.061863 47 H 5.351737 6.962984 8.869533 7.555289 5.164328 48 H 6.691931 8.110880 9.929654 8.105671 5.719882 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478590 5.974383 4.513719 0.000000 45 H 4.571402 7.186902 6.069415 1.770147 0.000000 46 H 3.490848 6.387390 6.050840 4.763309 4.411460 47 H 4.893558 6.870284 5.983378 4.909282 4.829051 48 H 3.557920 5.131728 4.545108 4.417891 4.744955 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724515 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4530803325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000009 -0.000016 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2713 2648. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000038 0.000000670 0.000000264 2 9 0.000000296 0.000001120 0.000000599 3 9 -0.000000397 0.000000428 -0.000000034 4 8 -0.000000189 0.000000003 -0.000000145 5 7 0.000000741 -0.000000248 0.000000206 6 7 0.000000632 -0.000000454 0.000000285 7 7 0.000001063 -0.000000466 0.000000352 8 7 -0.000000086 -0.000000123 0.000000029 9 7 -0.000000426 -0.000002129 -0.000001072 10 6 0.000000901 -0.000000913 0.000000330 11 6 0.000000941 0.000000007 0.000000688 12 6 0.000000426 0.000000081 0.000000442 13 6 0.000000176 0.000000529 0.000000152 14 6 -0.000000328 0.000000463 0.000000128 15 6 -0.000000508 0.000000847 -0.000000056 16 6 -0.000000297 0.000000641 0.000000033 17 6 -0.000000117 0.000000243 0.000000052 18 6 -0.000000115 0.000000063 -0.000000287 19 6 -0.000000475 -0.000001710 -0.000001008 20 6 -0.000000248 -0.000000547 -0.000000337 21 6 -0.000000119 -0.000000661 -0.000000400 22 6 -0.000000059 -0.000001132 -0.000000488 23 6 -0.000000418 -0.000001311 -0.000000745 24 6 -0.000000483 -0.000001178 -0.000000746 25 6 -0.000000470 -0.000000733 -0.000000539 26 6 0.000000035 0.000000529 0.000000317 27 6 -0.000000208 0.000000397 0.000000048 28 6 -0.000000095 0.000000533 0.000000085 29 6 -0.000000094 0.000000973 0.000000398 30 6 0.000000164 0.000001121 0.000000481 31 6 0.000000206 0.000000955 0.000000501 32 1 0.000000980 -0.000001107 0.000000169 33 1 0.000000888 0.000000187 0.000000653 34 1 -0.000000120 -0.000000167 -0.000000173 35 1 -0.000000042 0.000000878 0.000000358 36 1 -0.000000041 0.000000206 0.000000042 37 1 0.000000067 -0.000000496 -0.000000163 38 1 -0.000000045 -0.000001217 -0.000000539 39 1 -0.000000660 -0.000001351 -0.000000918 40 1 -0.000000562 -0.000000610 -0.000000593 41 1 -0.000000246 0.000000064 -0.000000122 42 1 -0.000000045 0.000001107 0.000000400 43 1 0.000000289 0.000001421 0.000000727 44 1 0.000000709 0.000000450 0.000000620 45 1 0.000000537 0.000000060 0.000000348 46 1 -0.000000782 0.000000537 -0.000000287 47 1 -0.000000774 0.000001028 -0.000000074 48 1 -0.000000638 0.000001010 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002129 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000043 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 45 DE= -7.32D-11 DEPred=-5.63D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 9.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00234 0.00285 0.00310 0.00408 0.00533 Eigenvalues --- 0.00858 0.00997 0.01351 0.01509 0.01651 Eigenvalues --- 0.01819 0.01912 0.02048 0.02119 0.02126 Eigenvalues --- 0.02176 0.02188 0.02217 0.02222 0.02232 Eigenvalues --- 0.02238 0.02243 0.02263 0.02264 0.02272 Eigenvalues --- 0.02293 0.02296 0.02303 0.02339 0.02429 Eigenvalues --- 0.02505 0.02564 0.02635 0.03220 0.04367 Eigenvalues --- 0.04661 0.04953 0.05189 0.05437 0.05529 Eigenvalues --- 0.05614 0.05994 0.06741 0.06844 0.07178 Eigenvalues --- 0.07338 0.08427 0.08562 0.09547 0.12688 Eigenvalues --- 0.15216 0.15663 0.15843 0.15958 0.15999 Eigenvalues --- 0.15999 0.16000 0.16004 0.16008 0.16012 Eigenvalues --- 0.16020 0.16091 0.16253 0.17288 0.17371 Eigenvalues --- 0.18770 0.19341 0.21096 0.22024 0.22187 Eigenvalues --- 0.22529 0.23029 0.23318 0.23367 0.23714 Eigenvalues --- 0.24166 0.24549 0.24840 0.24959 0.24997 Eigenvalues --- 0.25162 0.25322 0.25732 0.25896 0.26866 Eigenvalues --- 0.27626 0.29292 0.29557 0.30219 0.30957 Eigenvalues --- 0.32397 0.33004 0.34029 0.34542 0.34664 Eigenvalues --- 0.34711 0.34893 0.34965 0.35146 0.35485 Eigenvalues --- 0.35534 0.35572 0.35599 0.35611 0.35686 Eigenvalues --- 0.35864 0.35932 0.36035 0.36297 0.36406 Eigenvalues --- 0.38634 0.40433 0.40599 0.42432 0.42767 Eigenvalues --- 0.43357 0.43689 0.45870 0.46097 0.46984 Eigenvalues --- 0.47039 0.47257 0.47292 0.47622 0.47933 Eigenvalues --- 0.48349 0.48666 0.49986 0.51524 0.52089 Eigenvalues --- 0.52661 0.53321 0.54001 0.55807 0.60045 Eigenvalues --- 0.65208 0.66971 1.30606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.43842437D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34307097D-03 Quartic linear search produced a step of -0.07051. Iteration 1 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 -0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 -0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 -0.00000 -0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 -0.00000 -0.00000 0.00000 -0.00000 2.70982 R33 2.64393 -0.00000 -0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 -0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 -0.00000 -0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 -0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 -0.00000 -0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 0.00000 -0.00000 0.00000 0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 -0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 0.00000 -0.00000 0.00000 0.00000 1.92917 A13 2.14576 -0.00000 -0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 -0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 0.00000 -0.00000 0.00000 -0.00000 1.85714 A18 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 -0.00000 -0.00000 0.00000 0.00000 1.89647 A21 1.91525 0.00000 -0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 -0.00000 -0.00000 -0.00000 -0.00000 1.86985 A24 1.91185 0.00000 -0.00000 0.00000 0.00000 1.91185 A25 1.91406 0.00000 -0.00000 0.00000 0.00000 1.91406 A26 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A27 1.94766 0.00000 0.00000 0.00000 0.00000 1.94766 A28 1.93272 -0.00000 -0.00000 -0.00000 -0.00000 1.93272 A29 1.88246 0.00000 -0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90145 -0.00000 0.00000 -0.00000 -0.00000 1.90145 A32 1.89019 0.00000 0.00000 -0.00000 -0.00000 1.89019 A33 1.92382 0.00000 0.00000 0.00000 0.00000 1.92382 A34 1.92587 -0.00000 -0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 -0.00000 -0.00000 -0.00000 -0.00000 1.93359 A36 1.89594 -0.00000 -0.00000 0.00000 -0.00000 1.89594 A37 1.89557 -0.00000 0.00000 0.00000 0.00000 1.89557 A38 1.88809 0.00000 0.00000 -0.00000 -0.00000 1.88809 A39 1.98331 0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14199 0.00000 0.00000 -0.00000 0.00000 2.14199 A41 2.15752 -0.00000 -0.00000 0.00000 -0.00000 2.15752 A42 1.92821 -0.00000 -0.00000 -0.00000 -0.00000 1.92821 A43 2.10941 0.00000 0.00000 0.00000 0.00000 2.10941 A44 2.24536 -0.00000 -0.00000 0.00000 0.00000 2.24536 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08638 -0.00000 -0.00000 -0.00000 -0.00000 2.08638 A47 2.20649 0.00000 0.00000 -0.00000 -0.00000 2.20649 A48 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A49 2.09402 -0.00000 -0.00000 -0.00000 -0.00000 2.09402 A50 2.07672 0.00000 0.00000 -0.00000 0.00000 2.07672 A51 2.10757 -0.00000 -0.00000 -0.00000 -0.00000 2.10757 A52 2.09802 0.00000 -0.00000 -0.00000 -0.00000 2.09802 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08948 -0.00000 -0.00000 -0.00000 -0.00000 2.08948 A55 2.09928 0.00000 -0.00000 0.00000 0.00000 2.09928 A56 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A57 2.09320 0.00000 -0.00000 -0.00000 -0.00000 2.09320 A58 2.09440 -0.00000 -0.00000 0.00000 -0.00000 2.09440 A59 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A60 2.08963 -0.00000 -0.00000 -0.00000 -0.00000 2.08963 A61 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10734 0.00000 -0.00000 0.00000 0.00000 2.10734 A64 2.08384 -0.00000 -0.00000 -0.00000 -0.00000 2.08384 A65 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A66 2.10600 -0.00000 -0.00000 -0.00000 -0.00000 2.10600 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04186 -0.00000 0.00000 -0.00000 0.00000 2.04186 A69 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A70 2.09065 -0.00000 -0.00000 -0.00000 -0.00000 2.09065 A71 2.10078 -0.00000 -0.00000 -0.00000 -0.00000 2.10078 A72 2.06804 0.00000 0.00000 0.00000 0.00000 2.06804 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14053 -0.00000 -0.00000 -0.00000 -0.00000 2.14053 A75 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 A76 2.09964 -0.00000 -0.00000 -0.00000 -0.00000 2.09964 A77 2.12217 -0.00000 -0.00000 -0.00000 -0.00000 2.12217 A78 2.07931 0.00000 -0.00000 0.00000 0.00000 2.07931 A79 2.12245 -0.00000 -0.00000 -0.00000 -0.00000 2.12245 A80 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A81 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A82 2.05365 -0.00000 -0.00000 -0.00000 -0.00000 2.05365 A83 2.15154 -0.00000 -0.00000 -0.00000 -0.00000 2.15154 A84 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D2 3.11345 0.00000 0.00000 -0.00000 0.00000 3.11345 D3 0.00683 -0.00000 -0.00000 0.00000 -0.00000 0.00683 D4 -3.11453 0.00000 0.00000 0.00000 0.00000 -3.11453 D5 1.27072 0.00000 0.00000 -0.00000 -0.00000 1.27072 D6 -0.83675 0.00000 0.00000 -0.00000 -0.00000 -0.83676 D7 -2.93556 -0.00000 0.00000 -0.00000 -0.00000 -2.93556 D8 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D9 3.11821 -0.00000 0.00000 -0.00000 -0.00000 3.11821 D10 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D11 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13405 D12 -3.11609 0.00000 -0.00000 0.00000 0.00000 -3.11609 D13 0.03455 -0.00000 -0.00000 -0.00000 -0.00000 0.03455 D14 -1.55948 -0.00000 -0.00000 -0.00000 -0.00000 -1.55948 D15 2.58135 -0.00000 -0.00000 -0.00000 -0.00000 2.58135 D16 0.54171 -0.00000 -0.00000 -0.00000 -0.00000 0.54171 D17 1.55237 0.00000 -0.00000 0.00000 -0.00000 1.55237 D18 -0.58998 0.00000 -0.00000 0.00000 0.00000 -0.58998 D19 -2.62963 0.00000 -0.00000 0.00000 0.00000 -2.62963 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13438 0.00000 -0.00000 0.00000 0.00000 3.13439 D22 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D23 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D24 0.00133 -0.00000 -0.00000 -0.00000 -0.00000 0.00133 D25 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00742 -0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D27 -3.12024 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0.00000 -0.00000 0.00000 0.00000 0.00427 D101 -3.12672 0.00000 0.00000 0.00000 0.00000 -3.12672 D102 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D103 0.00018 0.00000 -0.00000 0.00000 0.00000 0.00018 D104 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D105 -0.01164 -0.00000 -0.00000 -0.00000 -0.00000 -0.01164 D106 3.12677 -0.00000 -0.00000 0.00000 -0.00000 3.12677 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D110 -0.00036 -0.00000 -0.00000 -0.00000 -0.00000 -0.00036 D111 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D112 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D116 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D121 3.13817 0.00000 -0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 -0.00000 0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.292520D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978051 7.926423 6.673592 2 9 0 -1.989418 10.819159 2.821703 3 9 0 2.367581 9.376289 -0.054886 4 8 0 1.084483 8.418446 4.469838 5 7 0 1.125865 11.197413 5.089306 6 7 0 2.143091 10.918421 5.935863 7 7 0 2.702420 12.622710 4.566925 8 7 0 -0.492322 7.381527 6.489976 9 7 0 3.769270 4.254716 11.990174 10 6 0 3.060277 11.796377 5.583939 11 6 0 1.480544 12.212793 4.284066 12 6 0 -0.101837 10.427947 5.115858 13 6 0 -0.055093 9.191359 4.179646 14 6 0 -1.351170 8.339217 4.373843 15 6 0 -1.368873 7.117866 3.443962 16 6 0 -1.478312 7.879553 5.803319 17 6 0 -2.193841 7.228702 8.034140 18 6 0 -0.874522 7.012768 7.765488 19 6 0 2.985381 4.722538 11.278672 20 6 0 0.121031 6.429869 8.682281 21 6 0 -0.114480 6.371373 10.060186 22 6 0 0.818196 5.810061 10.914168 23 6 0 2.013892 5.301898 10.397287 24 6 0 2.264441 5.361967 9.023819 25 6 0 1.322517 5.922456 8.178014 26 6 0 0.069756 9.649393 2.729937 27 6 0 1.178926 9.295021 1.966155 28 6 0 1.283343 9.734476 0.658322 29 6 0 0.320497 10.524934 0.057867 30 6 0 -0.791305 10.885715 0.808374 31 6 0 -0.893042 10.445736 2.114682 32 1 0 4.018728 11.847735 6.081354 33 1 0 0.825709 12.618015 3.526309 34 1 0 0.912956 7.973629 5.322937 35 1 0 -2.207703 8.974694 4.140633 36 1 0 -2.744106 7.002917 8.934752 37 1 0 -1.027585 6.782127 10.475285 38 1 0 0.628844 5.770818 11.980414 39 1 0 3.191739 4.967812 8.624684 40 1 0 1.511308 5.963674 7.112572 41 1 0 1.953985 8.677626 2.398866 42 1 0 0.440843 10.847479 -0.969072 43 1 0 -1.579812 11.502646 0.394563 44 1 0 -0.929721 11.081079 4.841286 45 1 0 -0.240089 10.104672 6.146835 46 1 0 -0.486696 6.499196 3.616872 47 1 0 -2.259812 6.513968 3.627447 48 1 0 -1.377191 7.427798 2.397707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917557 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647882 4.234222 4.799680 0.000000 5 N 5.481922 3.871704 5.596523 2.847475 0.000000 6 N 5.976822 5.175468 6.190124 3.085410 1.352495 7 N 7.665567 5.320897 5.657959 4.505883 2.188579 8 N 2.551367 5.245459 7.415750 2.764503 4.375088 9 N 9.342046 12.661566 13.163537 9.005564 10.139556 10 C 7.254330 5.838178 6.175193 4.068833 2.084555 11 C 6.630376 4.015141 5.259192 3.819483 1.343580 12 C 4.117860 2.996524 5.825857 2.421320 1.449150 13 C 4.045185 2.869731 4.882091 1.407210 2.499279 14 C 2.847101 2.994430 5.875225 2.438832 3.849270 15 C 3.697800 3.804189 5.594954 2.960217 5.057033 16 C 1.734587 4.218121 7.165869 2.938791 4.277820 17 C 1.718398 6.332667 9.531581 4.986697 5.953416 18 C 2.540047 6.338188 8.789523 4.083497 5.354882 19 C 8.187440 11.551526 12.267380 7.977053 9.148227 20 C 3.984823 7.620121 9.490335 4.756822 6.053812 21 C 4.699706 8.700220 10.839964 6.072891 7.038378 22 C 6.072311 9.922789 11.637814 6.957296 7.940229 23 C 6.758219 10.190983 11.223800 6.761015 7.982502 24 C 6.291560 9.292067 9.927150 5.610090 7.129458 25 C 4.977354 7.977260 8.988980 4.476292 6.115877 26 C 5.273535 2.370014 3.620750 2.360542 3.013031 27 C 6.427556 3.618475 2.346085 2.654379 3.657319 28 C 7.590258 4.070346 1.346305 4.037218 4.668897 29 C 7.835847 3.614009 2.350033 4.948379 5.139672 30 C 6.923876 2.343800 3.605848 4.797115 4.700966 31 C 5.610514 1.356969 4.059852 3.683378 3.672791 32 H 8.042534 6.912388 6.818194 4.792369 3.126616 33 H 6.810655 3.414278 5.070613 4.312029 2.133346 34 H 4.119033 4.772524 5.744943 0.977272 3.239243 35 H 2.847489 2.277998 6.220682 3.355037 4.117419 36 H 2.453657 7.245869 10.610176 6.049568 6.881709 37 H 4.423416 8.706324 11.364037 6.572958 7.289779 38 H 6.768950 10.780679 12.683496 7.976609 8.785348 39 H 7.115226 9.734333 9.769792 5.797426 7.454841 40 H 4.919291 7.364942 7.984460 3.632097 5.624428 41 H 6.569822 4.507259 2.584588 2.261002 3.778039 42 H 8.867452 4.502992 2.590841 5.991344 6.107017 43 H 7.360072 2.554592 4.506142 5.763560 5.427198 44 H 4.183881 2.295708 6.144186 3.359258 2.073761 45 H 3.538175 3.824545 6.766966 2.722163 2.044085 46 H 4.193729 4.642472 5.468672 2.622913 5.180893 47 H 3.433642 4.388280 6.570025 3.939666 5.961082 48 H 4.592883 3.472164 4.882125 3.366741 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445454 6.432301 0.000000 9 N 9.148995 11.236819 7.628256 0.000000 10 C 1.317531 1.358383 5.738707 9.920643 0.000000 11 C 2.200636 1.319478 5.665631 11.311647 2.087733 12 C 2.439810 3.603078 3.364721 10.017508 3.477164 13 C 3.301371 4.419053 2.967202 10.000027 4.296939 14 C 4.615415 5.900609 2.476451 10.045424 5.733860 15 C 5.743490 6.938284 3.180575 10.374771 6.788618 16 C 4.729360 6.442416 1.300655 8.885591 5.999035 17 C 6.068425 8.067854 2.302816 7.749419 7.380576 18 C 5.263805 7.382193 1.381663 6.857085 6.566941 19 C 8.224600 10.370165 6.488163 1.157399 9.081563 20 C 5.637255 7.870896 2.467399 5.383595 6.858447 21 C 6.540819 8.785787 3.729554 4.825827 7.716640 22 C 7.254944 9.499999 4.874468 3.505100 8.323115 23 C 7.174004 9.384107 5.086555 2.591376 8.151165 24 C 6.358017 8.530774 4.254260 3.505678 7.339465 25 C 5.537170 7.735469 2.876109 4.827062 6.652216 26 C 4.023321 4.375621 4.426855 11.337590 4.658121 27 C 4.395864 4.489827 5.188399 11.515013 4.783787 28 C 5.476616 5.062889 6.534336 12.830373 5.627666 29 C 6.166645 5.514148 7.205117 13.913649 6.297653 30 C 5.907867 5.417562 6.682015 13.776852 6.202420 31 C 4.903362 4.866216 5.356599 12.553535 5.430351 32 H 2.098286 2.150987 6.361097 9.624465 1.081058 33 H 3.229561 2.145914 6.159654 12.257501 3.146780 34 H 3.249724 5.038619 1.920253 8.151128 4.392324 35 H 5.092183 6.131807 3.316644 10.936987 6.147897 36 H 6.943284 8.962400 3.345266 7.701447 8.239907 37 H 6.911474 9.106814 4.065523 5.629609 8.110400 38 H 8.082535 10.305724 5.830635 3.487253 9.117791 39 H 6.613560 8.677689 4.894415 3.488349 7.476142 40 H 5.131600 7.227851 2.532285 5.640030 6.225468 41 H 4.191333 4.563367 4.939784 10.716836 4.592949 42 H 7.112018 6.238064 8.277742 14.915931 7.120660 43 H 6.701293 6.082817 7.437763 14.683439 6.967520 44 H 3.265996 3.955294 4.073841 10.944695 4.121077 45 H 2.527102 4.182701 2.756245 9.189209 3.751151 46 H 5.641192 6.969253 3.005539 9.657284 6.671619 47 H 6.641803 7.926102 3.474299 10.554111 7.748229 48 H 6.090597 6.952398 4.187099 11.338868 6.994832 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390892 1.551717 0.000000 14 C 4.799090 2.544447 1.563226 0.000000 15 C 5.897732 3.918833 2.562542 1.535151 0.000000 16 C 5.462593 2.976843 2.526401 1.506936 2.481674 17 C 7.239153 4.809160 4.825287 3.916773 4.665039 18 C 6.686322 4.391017 4.275043 3.672862 4.350979 19 C 10.358232 8.947786 8.922501 8.919793 9.277920 20 C 7.391535 5.362245 5.284938 4.937167 5.489366 21 C 8.368384 6.395493 6.522009 6.142988 6.775335 22 C 9.240776 7.469386 7.586145 7.340206 7.892883 23 C 9.242099 7.658079 7.620214 7.538622 7.942894 24 C 8.367411 6.821699 6.596249 6.599920 6.886143 25 C 7.399739 5.630721 5.345136 5.240329 5.575287 26 C 3.313105 2.515593 1.525463 2.537325 2.998018 27 C 3.738593 3.583923 2.536353 3.621037 3.662676 28 C 4.396244 4.719031 3.806062 4.763665 4.651956 29 C 4.696311 5.076519 4.348396 5.118543 5.091927 30 C 4.359228 4.386267 3.844259 4.417089 4.634285 31 C 3.669146 3.103769 2.557283 3.122678 3.614986 32 H 3.131435 4.463971 5.221957 6.637853 7.638962 33 H 1.080374 2.860666 3.597865 4.874960 5.922382 34 H 4.401355 2.663900 1.930570 2.482076 3.077275 35 H 4.910094 2.738189 2.163838 1.091726 2.153322 36 H 8.162068 5.770300 5.884819 4.952560 5.661559 37 H 8.608952 6.547707 6.810669 6.305302 7.047603 38 H 10.072647 8.327357 8.545166 8.269042 8.869973 39 H 8.617361 7.278226 6.938200 7.076301 7.229232 40 H 6.859511 5.149644 4.633963 4.619266 4.804820 41 H 4.034295 3.830414 2.733403 3.865114 3.816603 42 H 5.526348 6.123470 5.431204 6.168422 6.054746 43 H 4.999833 5.062610 4.689741 5.088638 5.345056 44 H 2.720414 1.089663 2.184899 2.813171 4.225213 45 H 3.297675 1.089281 2.176740 2.737669 4.183382 46 H 6.079504 4.222577 2.784015 2.169331 1.091277 47 H 6.848213 4.710781 3.511999 2.171237 1.091848 48 H 5.883976 4.244498 2.834325 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473568 4.226196 0.000000 21 C 4.717580 3.027147 2.500937 3.716518 1.399110 22 C 5.973066 4.402212 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933604 3.763194 2.452139 2.418940 25 C 4.161015 3.753898 2.487154 3.717392 1.398328 26 C 3.869693 6.254453 5.761964 10.288617 6.767449 27 C 4.877324 7.243319 6.561829 10.530615 7.377980 28 C 6.126864 8.530674 7.910492 11.866267 8.755302 29 C 6.576015 8.989325 8.553994 12.910301 9.549338 30 C 5.870133 8.219036 7.962920 12.723020 9.093147 31 C 4.531433 6.861587 6.611901 11.479368 7.764592 32 H 6.785368 7.984038 7.082169 8.879660 7.163110 33 H 5.739887 7.647413 7.230507 11.273947 8.085405 34 H 2.440856 4.190194 3.175593 7.094739 3.780943 35 H 2.120347 4.267092 4.331986 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820246 2.742039 2.723899 4.581619 2.158302 38 H 6.858818 5.066168 4.644152 2.672938 3.401457 39 H 6.184473 5.870676 4.631904 2.673275 3.401496 40 H 3.784516 4.022152 2.686834 4.590174 2.148067 41 H 4.899783 7.145638 6.290694 9.775349 6.920508 42 H 7.639176 10.054597 9.629524 13.928273 10.619141 43 H 6.510895 8.775350 8.659503 13.611565 9.864695 44 H 3.387658 5.160729 5.010506 9.858956 6.122996 45 H 2.569505 3.956043 3.547170 8.105972 4.479182 46 H 2.769338 4.791532 4.198236 8.597384 5.102206 47 H 2.685142 4.464767 4.392177 9.447885 5.588098 48 H 3.436932 5.698766 5.407218 10.257778 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031930 9.070958 9.025998 7.925378 6.718706 27 C 8.702525 9.609475 9.366225 8.152170 7.069795 28 C 10.082629 10.990895 10.725152 9.490149 8.430824 29 C 10.839172 11.846392 11.706891 10.527272 9.387419 30 C 10.316656 11.422777 11.445322 10.360642 9.133114 31 C 8.963126 10.092016 10.174030 9.140601 7.882433 32 H 7.931271 8.369768 8.092875 7.334903 6.839186 33 H 9.088236 10.046331 10.106814 9.216442 8.167967 34 H 5.105328 5.995988 5.839455 4.726925 3.539281 35 H 6.797056 8.065466 8.393867 7.543035 6.170822 36 H 2.929229 4.246291 5.260325 5.271261 4.275216 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263968 9.056672 8.681812 7.414848 6.433370 42 H 11.915889 12.912372 12.744491 11.544445 10.426043 43 H 11.040898 12.199101 12.305221 11.267222 10.007204 44 H 7.076925 8.229140 8.540078 7.772033 6.543525 45 H 5.409955 6.503162 6.798045 6.086293 4.904932 46 H 6.455321 7.445010 7.325332 6.172287 4.940637 47 H 6.782545 7.941406 8.097184 7.135602 5.821566 48 H 7.837350 8.942422 8.944952 7.838017 6.554878 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626641 5.613883 6.430977 7.190904 7.201820 33 H 3.165184 3.687971 4.092624 4.082440 3.605935 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762625 4.037353 4.989104 5.046188 4.094158 36 H 7.308993 8.318970 9.601096 10.029729 9.215615 37 H 8.331614 9.142681 10.508545 11.151168 10.504496 38 H 10.046256 10.630521 12.013689 12.839152 12.369053 39 H 8.149357 8.192201 9.477657 10.607355 10.582103 40 H 5.905090 6.139541 7.478520 8.484809 8.322946 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739795 3.987828 4.920181 4.975283 4.040014 45 H 3.460993 4.488566 5.708035 6.129144 5.423378 46 H 3.319643 3.649082 4.727906 5.433658 5.217470 47 H 4.007904 4.724306 5.633944 5.957159 5.405169 48 H 2.671987 3.194760 3.927424 4.236655 3.850510 31 32 33 34 35 31 C 0.000000 32 H 6.467269 0.000000 33 H 3.108953 4.161364 0.000000 34 H 4.434619 5.022918 4.980543 0.000000 35 H 2.827857 7.126654 4.780457 3.484033 0.000000 36 H 7.860839 8.794888 8.574623 5.230831 5.211450 37 H 9.129065 8.392395 9.261780 5.633123 6.806457 38 H 11.022871 9.122453 10.880936 7.018198 8.931573 39 H 9.437861 7.381448 9.493004 5.012915 8.081818 40 H 7.130827 6.478637 7.590229 2.756944 5.632912 41 H 3.363411 5.279533 4.250976 3.182694 4.521244 42 H 3.383811 7.969333 4.846790 6.933345 6.052371 43 H 2.132492 7.987636 4.103464 6.554138 4.562656 44 H 2.799889 5.158748 2.678222 3.644680 2.561447 45 H 4.098894 4.602182 3.784174 2.559232 3.028729 46 H 4.242272 7.414808 6.258638 2.653985 3.060111 47 H 4.428919 8.595975 6.840326 3.882236 2.514209 48 H 3.069601 7.888031 5.750205 3.754953 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316989 0.000000 38 H 4.708601 2.455996 0.000000 39 H 6.282678 4.951682 4.298159 0.000000 40 H 4.744356 4.292281 4.950942 2.470237 0.000000 41 H 8.221587 8.815397 10.100079 7.352248 5.457153 42 H 11.090999 12.233424 13.910320 11.583525 9.503179 43 H 9.723063 11.144919 13.113503 11.541518 9.239420 44 H 6.056390 7.087490 9.033003 8.286891 6.107798 45 H 4.864511 5.513161 7.319015 6.656163 4.598685 46 H 5.799093 6.885524 8.468991 6.399547 4.061862 47 H 5.351738 6.962987 8.869536 7.555288 5.164326 48 H 6.691931 8.110881 9.929655 8.105670 5.719881 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478590 5.974385 4.513722 0.000000 45 H 4.571399 7.186902 6.069417 1.770147 0.000000 46 H 3.490848 6.387391 6.050842 4.763309 4.411460 47 H 4.893558 6.870286 5.983381 4.909282 4.829053 48 H 3.557921 5.131730 4.545110 4.417892 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724516 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4533587281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000006 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3528 3398. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1111 585. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 2 cycles NFock= 2 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 0.000000018 0.000000731 0.000000255 2 9 0.000000333 0.000001106 0.000000711 3 9 -0.000000379 0.000000414 -0.000000061 4 8 -0.000000118 -0.000000037 -0.000000034 5 7 0.000000634 -0.000000027 0.000000460 6 7 0.000000815 -0.000000631 0.000000121 7 7 0.000000918 -0.000000365 0.000000574 8 7 -0.000000143 0.000000033 0.000000024 9 7 -0.000000516 -0.000002098 -0.000001138 10 6 0.000000931 -0.000000831 0.000000391 11 6 0.000000993 -0.000000275 0.000000333 12 6 0.000000441 0.000000145 0.000000372 13 6 0.000000138 0.000000417 0.000000151 14 6 -0.000000165 0.000000609 0.000000156 15 6 -0.000000582 0.000000850 -0.000000062 16 6 -0.000000306 0.000000490 0.000000024 17 6 -0.000000068 0.000000239 0.000000036 18 6 -0.000000164 -0.000000118 -0.000000179 19 6 -0.000000326 -0.000001794 -0.000000884 20 6 -0.000000250 -0.000000487 -0.000000340 21 6 -0.000000082 -0.000000645 -0.000000358 22 6 -0.000000200 -0.000001118 -0.000000514 23 6 -0.000000415 -0.000001307 -0.000000760 24 6 -0.000000480 -0.000001125 -0.000000833 25 6 -0.000000425 -0.000000786 -0.000000562 26 6 -0.000000080 0.000000576 0.000000229 27 6 -0.000000144 0.000000400 0.000000024 28 6 -0.000000159 0.000000588 0.000000093 29 6 -0.000000056 0.000000954 0.000000357 30 6 0.000000172 0.000001116 0.000000525 31 6 0.000000251 0.000000872 0.000000429 32 1 0.000000988 -0.000001106 0.000000189 33 1 0.000000932 0.000000198 0.000000665 34 1 -0.000000187 -0.000000125 -0.000000160 35 1 -0.000000040 0.000000920 0.000000332 36 1 -0.000000035 0.000000226 0.000000058 37 1 0.000000037 -0.000000526 -0.000000155 38 1 -0.000000073 -0.000001256 -0.000000513 39 1 -0.000000614 -0.000001335 -0.000000927 40 1 -0.000000512 -0.000000592 -0.000000565 41 1 -0.000000293 0.000000103 -0.000000147 42 1 -0.000000053 0.000001093 0.000000401 43 1 0.000000275 0.000001416 0.000000732 44 1 0.000000600 0.000000463 0.000000578 45 1 0.000000517 0.000000032 0.000000332 46 1 -0.000000757 0.000000549 -0.000000268 47 1 -0.000000748 0.000001039 -0.000000078 48 1 -0.000000626 0.000001005 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002098 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000044 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 46 DE= 1.82D-12 DEPred=-2.29D-12 R=-7.93D-01 Trust test=-7.93D-01 RLast= 1.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00234 0.00261 0.00305 0.00403 0.00558 Eigenvalues --- 0.00863 0.00990 0.01288 0.01510 0.01646 Eigenvalues --- 0.01820 0.01911 0.02044 0.02118 0.02125 Eigenvalues --- 0.02176 0.02188 0.02217 0.02222 0.02232 Eigenvalues --- 0.02237 0.02241 0.02262 0.02264 0.02274 Eigenvalues --- 0.02288 0.02296 0.02299 0.02340 0.02424 Eigenvalues --- 0.02503 0.02575 0.02655 0.03220 0.04347 Eigenvalues --- 0.04666 0.04975 0.05179 0.05445 0.05529 Eigenvalues --- 0.05614 0.05987 0.06736 0.06821 0.07187 Eigenvalues --- 0.07349 0.08441 0.08557 0.09539 0.12703 Eigenvalues --- 0.15208 0.15621 0.15842 0.15958 0.15997 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16010 Eigenvalues --- 0.16020 0.16093 0.16262 0.17304 0.17376 Eigenvalues --- 0.18766 0.19327 0.20976 0.22024 0.22075 Eigenvalues --- 0.22489 0.23032 0.23304 0.23383 0.23721 Eigenvalues --- 0.24157 0.24546 0.24846 0.24939 0.24997 Eigenvalues --- 0.25187 0.25219 0.25719 0.25899 0.26508 Eigenvalues --- 0.27655 0.29343 0.29541 0.30236 0.30972 Eigenvalues --- 0.32489 0.33018 0.34021 0.34540 0.34667 Eigenvalues --- 0.34710 0.34881 0.34947 0.35159 0.35488 Eigenvalues --- 0.35533 0.35570 0.35597 0.35611 0.35678 Eigenvalues --- 0.35869 0.35936 0.36037 0.36298 0.36422 Eigenvalues --- 0.38666 0.40454 0.40544 0.42414 0.42759 Eigenvalues --- 0.43328 0.43664 0.45840 0.46098 0.46992 Eigenvalues --- 0.47026 0.47258 0.47350 0.47541 0.47978 Eigenvalues --- 0.48357 0.48672 0.49903 0.51450 0.52073 Eigenvalues --- 0.52674 0.53293 0.54003 0.55792 0.60049 Eigenvalues --- 0.65111 0.66949 1.30565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.99076064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34312487D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 -0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 -0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 -0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 -0.00000 0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 0.00000 0.00000 -0.00000 -0.00000 2.25997 A6 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 -0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 -0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 -0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 0.00000 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D120 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D121 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.939992D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978049 7.926428 6.673596 2 9 0 -1.989417 10.819159 2.821701 3 9 0 2.367573 9.376275 -0.054893 4 8 0 1.084486 8.418454 4.469841 5 7 0 1.125869 11.197421 5.089302 6 7 0 2.143093 10.918431 5.935861 7 7 0 2.702425 12.622718 4.566922 8 7 0 -0.492318 7.381537 6.489982 9 7 0 3.769260 4.254693 11.990173 10 6 0 3.060280 11.796387 5.583939 11 6 0 1.480550 12.212798 4.284058 12 6 0 -0.101834 10.427957 5.115854 13 6 0 -0.055090 9.191366 4.179647 14 6 0 -1.351167 8.339224 4.373848 15 6 0 -1.368872 7.117871 3.443970 16 6 0 -1.478308 7.879563 5.803325 17 6 0 -2.193839 7.228704 8.034143 18 6 0 -0.874519 7.012772 7.765493 19 6 0 2.985375 4.722521 11.278672 20 6 0 0.121032 6.429870 8.682284 21 6 0 -0.114489 6.371351 10.060186 22 6 0 0.818184 5.810033 10.914167 23 6 0 2.013888 5.301888 10.397288 24 6 0 2.264449 5.361982 9.023823 25 6 0 1.322526 5.922475 8.178019 26 6 0 0.069756 9.649393 2.729935 27 6 0 1.178924 9.295018 1.966153 28 6 0 1.283338 9.734466 0.658317 29 6 0 0.320489 10.524920 0.057860 30 6 0 -0.791310 10.885704 0.808368 31 6 0 -0.893043 10.445733 2.114678 32 1 0 4.018729 11.847747 6.081356 33 1 0 0.825718 12.618017 3.526298 34 1 0 0.912960 7.973641 5.322942 35 1 0 -2.207700 8.974701 4.140637 36 1 0 -2.744106 7.002916 8.934753 37 1 0 -1.027601 6.782090 10.475285 38 1 0 0.628824 5.770771 11.980411 39 1 0 3.191753 4.967840 8.624689 40 1 0 1.511325 5.963710 7.112579 41 1 0 1.953985 8.677625 2.398865 42 1 0 0.440832 10.847458 -0.969081 43 1 0 -1.579819 11.502633 0.394556 44 1 0 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6.332670 9.531582 4.986699 5.953425 18 C 2.540047 6.338190 8.789524 4.083499 5.354889 19 C 8.187439 11.551533 12.267387 7.977059 9.148246 20 C 3.984823 7.620124 9.490338 4.756825 6.053822 21 C 4.699705 8.700231 10.839973 6.072901 7.038404 22 C 6.072310 9.922801 11.637825 6.957307 7.940257 23 C 6.758219 10.190989 11.223805 6.761020 7.982519 24 C 6.291560 9.292066 9.927148 5.610088 7.129458 25 C 4.977355 7.977257 8.988976 4.476288 6.115873 26 C 5.273536 2.370014 3.620750 2.360543 3.013034 27 C 6.427557 3.618475 2.346085 2.654381 3.657323 28 C 7.590257 4.070346 1.346305 4.037220 4.668904 29 C 7.835846 3.614009 2.350033 4.948381 5.139679 30 C 6.923875 2.343800 3.605848 4.797116 4.700972 31 C 5.610515 1.356969 4.059852 3.683378 3.672796 32 H 8.042536 6.912392 6.818214 4.792370 3.126617 33 H 6.810663 3.414284 5.070616 4.312026 2.133346 34 H 4.119034 4.772523 5.744945 0.977273 3.239240 35 H 2.847489 2.277996 6.220680 3.355037 4.117418 36 H 2.453657 7.245873 10.610176 6.049570 6.881720 37 H 4.423414 8.706341 11.364051 6.572972 7.289815 38 H 6.768949 10.780695 12.683511 7.976623 8.785384 39 H 7.115227 9.734327 9.769786 5.797419 7.454832 40 H 4.919293 7.364932 7.984448 3.632082 5.624407 41 H 6.569823 4.507258 2.584588 2.261004 3.778042 42 H 8.867450 4.502992 2.590840 5.991346 6.107025 43 H 7.360070 2.554592 4.506142 5.763561 5.427204 44 H 4.183890 2.295706 6.144185 3.359258 2.073761 45 H 3.538179 3.824541 6.766969 2.722164 2.044085 46 H 4.193726 4.642469 5.468666 2.622914 5.180893 47 H 3.433635 4.388278 6.570020 3.939666 5.961082 48 H 4.592880 3.472161 4.882120 3.366744 5.264979 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445454 6.432302 0.000000 9 N 9.149018 11.236843 7.628257 0.000000 10 C 1.317531 1.358383 5.738708 9.920667 0.000000 11 C 2.200636 1.319478 5.665632 11.311668 2.087734 12 C 2.439810 3.603078 3.364725 10.017526 3.477164 13 C 3.301371 4.419055 2.967204 10.000036 4.296941 14 C 4.615414 5.900610 2.476451 10.045426 5.733861 15 C 5.743490 6.938286 3.180575 10.374766 6.788620 16 C 4.729359 6.442417 1.300655 8.885592 5.999035 17 C 6.068431 8.067862 2.302816 7.749418 7.380582 18 C 5.263811 7.382199 1.381663 6.857085 6.566947 19 C 8.224620 10.370186 6.488164 1.157399 9.081585 20 C 5.637265 7.870906 2.467399 5.383595 6.858457 21 C 6.540847 8.785814 3.729556 4.825827 7.716668 22 C 7.254974 9.500029 4.874469 3.505100 8.323146 23 C 7.174021 9.384124 5.086556 2.591377 8.151183 24 C 6.358016 8.530772 4.254259 3.505678 7.339464 25 C 5.537163 7.735463 2.876107 4.827062 6.652209 26 C 4.023325 4.375628 4.426856 11.337598 4.658127 27 C 4.395870 4.489837 5.188400 11.515021 4.783798 28 C 5.476625 5.062904 6.534336 12.830382 5.627681 29 C 6.166655 5.514165 7.205117 13.913658 6.297668 30 C 5.907874 5.417576 6.682015 13.776860 6.202432 31 C 4.903366 4.866225 5.356600 12.553543 5.430359 32 H 2.098286 2.150987 6.361097 9.624491 1.081058 33 H 3.229561 2.145914 6.159656 12.257521 3.146781 34 H 3.249721 5.038617 1.920254 8.151135 4.392322 35 H 5.092182 6.131808 3.316644 10.936990 6.147897 36 H 6.943294 8.962411 3.345266 7.701445 8.239916 37 H 6.911512 9.106853 4.065526 5.629609 8.110439 38 H 8.082574 10.305766 5.830638 3.487253 9.117834 39 H 6.613548 8.677676 4.894414 3.488349 7.476129 40 H 5.131574 7.227826 2.532281 5.640029 6.225441 41 H 4.191338 4.563375 4.939786 10.716844 4.592958 42 H 7.112029 6.238083 8.277742 14.915940 7.120677 43 H 6.701301 6.082832 7.437763 14.683448 6.967532 44 H 3.265996 3.955293 4.073846 10.944714 4.121077 45 H 2.527103 4.182701 2.756249 9.189229 3.751151 46 H 5.641191 6.969254 3.005539 9.657277 6.671620 47 H 6.641802 7.926104 3.474297 10.554100 7.748230 48 H 6.090599 6.952402 4.187100 11.338865 6.994836 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390892 1.551717 0.000000 14 C 4.799090 2.544447 1.563226 0.000000 15 C 5.897732 3.918833 2.562542 1.535152 0.000000 16 C 5.462595 2.976845 2.526402 1.506936 2.481674 17 C 7.239162 4.809170 4.825291 3.916773 4.665034 18 C 6.686330 4.391026 4.275047 3.672863 4.350976 19 C 10.358251 8.947803 8.922508 8.919794 9.277915 20 C 7.391545 5.362256 5.284943 4.937168 5.489362 21 C 8.368411 6.395516 6.522021 6.142991 6.775329 22 C 9.240805 7.469410 7.586157 7.340209 7.892876 23 C 9.242115 7.658094 7.620221 7.538623 7.942889 24 C 8.367410 6.821702 6.596248 6.599918 6.886140 25 C 7.399734 5.630721 5.345133 5.240327 5.575286 26 C 3.313108 2.515594 1.525464 2.537324 2.998016 27 C 3.738596 3.583924 2.536354 3.621036 3.662674 28 C 4.396251 4.719033 3.806062 4.763663 4.651951 29 C 4.696321 5.076521 4.348397 5.118540 5.091922 30 C 4.359238 4.386268 3.844259 4.417086 4.634279 31 C 3.669152 3.103769 2.557283 3.122676 3.614982 32 H 3.131436 4.463971 5.221959 6.637853 7.638964 33 H 1.080374 2.860665 3.597865 4.874961 5.922383 34 H 4.401351 2.663899 1.930569 2.482076 3.077277 35 H 4.910095 2.738188 2.163838 1.091726 2.153322 36 H 8.162080 5.770311 5.884824 4.952560 5.661553 37 H 8.608990 6.547739 6.810687 6.305307 7.047596 38 H 10.072686 8.327388 8.545182 8.269046 8.869966 39 H 8.617349 7.278221 6.938195 7.076298 7.229231 40 H 6.859488 5.149630 4.633952 4.619262 4.804822 41 H 4.034296 3.830415 2.733403 3.865113 3.816602 42 H 5.526359 6.123472 5.431204 6.168419 6.054740 43 H 4.999843 5.062611 4.689741 5.088635 5.345051 44 H 2.720414 1.089663 2.184899 2.813172 4.225213 45 H 3.297675 1.089281 2.176739 2.737667 4.183381 46 H 6.079503 4.222576 2.784014 2.169331 1.091277 47 H 6.848213 4.710780 3.511999 2.171237 1.091848 48 H 5.883977 4.244498 2.834326 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737623 6.605466 5.699690 0.000000 20 C 3.598320 2.533151 1.473568 4.226196 0.000000 21 C 4.717581 3.027144 2.500937 3.716518 1.399110 22 C 5.973068 4.402210 3.771734 2.451992 2.418992 23 C 6.320153 5.196349 4.265720 1.433977 2.792219 24 C 5.542387 4.933605 3.763194 2.452139 2.418940 25 C 4.161014 3.753900 2.487154 3.717392 1.398328 26 C 3.869693 6.254456 5.761967 10.288625 6.767453 27 C 4.877324 7.243321 6.561831 10.530622 7.377983 28 C 6.126864 8.530675 7.910494 11.866274 8.755305 29 C 6.576013 8.989326 8.553995 12.910309 9.549341 30 C 5.870132 8.219037 7.962921 12.723028 9.093150 31 C 4.531432 6.861589 6.611903 11.479375 7.764596 32 H 6.785367 7.984043 7.082173 8.879683 7.163118 33 H 5.739890 7.647424 7.230515 11.273965 8.085415 34 H 2.440856 4.190196 3.175595 7.094745 3.780946 35 H 2.120347 4.267093 4.331987 9.797989 5.703132 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820249 2.742034 2.723899 4.581619 2.158303 38 H 6.858820 5.066165 4.644152 2.672939 3.401457 39 H 6.184472 5.870678 4.631904 2.673275 3.401496 40 H 3.784514 4.022155 2.686835 4.590174 2.148067 41 H 4.899784 7.145640 6.290696 9.775356 6.920511 42 H 7.639174 10.054597 9.629525 13.928281 10.619143 43 H 6.510893 8.775351 8.659504 13.611572 9.864698 44 H 3.387662 5.160742 5.010517 9.858974 6.123009 45 H 2.569505 3.956053 3.547181 8.105992 4.479196 46 H 2.769338 4.791527 4.198232 8.597378 5.102201 47 H 2.685140 4.464758 4.392170 9.447874 5.588089 48 H 3.436932 5.698762 5.407215 10.257774 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031941 9.070969 9.026004 7.925377 6.718703 27 C 8.702536 9.609486 9.366232 8.152169 7.069791 28 C 10.082639 10.990906 10.725158 9.490148 8.430820 29 C 10.839182 11.846403 11.706897 10.527270 9.387415 30 C 10.316667 11.422788 11.445328 10.360641 9.133110 31 C 8.963137 10.092027 10.174036 9.140600 7.882430 32 H 7.931298 8.369800 8.092893 7.334901 6.839178 33 H 9.088263 10.046358 10.106829 9.216441 8.167962 34 H 5.105337 5.995997 5.839460 4.726924 3.539278 35 H 6.797060 8.065470 8.393869 7.543034 6.170821 36 H 2.929225 4.246287 5.260324 5.271263 4.275219 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263978 9.056683 8.681818 7.414847 6.433367 42 H 11.915899 12.912383 12.744497 11.544443 10.426039 43 H 11.040908 12.199112 12.305227 11.267220 10.007201 44 H 7.076950 8.229166 8.540095 7.772038 6.543526 45 H 5.409982 6.503189 6.798063 6.086299 4.904933 46 H 6.455314 7.445002 7.325326 6.172284 4.940635 47 H 6.782531 7.941392 8.097175 7.135598 5.821563 48 H 7.837345 8.942417 8.944949 7.838015 6.554876 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626648 5.613895 6.430994 7.190922 7.201833 33 H 3.165186 3.687971 4.092628 4.082448 3.605944 34 H 3.200441 3.617294 4.999642 5.880573 5.636136 35 H 2.762625 4.037352 4.989102 5.046186 4.094156 36 H 7.308996 8.318971 9.601097 10.029730 9.215616 37 H 8.331630 9.142697 10.508560 11.151183 10.504512 38 H 10.046272 10.630537 12.013704 12.839168 12.369069 39 H 8.149351 8.192195 9.477650 10.607349 10.582097 40 H 5.905078 6.139529 7.478508 8.484798 8.322934 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739794 3.987828 4.920180 4.975282 4.040012 45 H 3.460993 4.488567 5.708037 6.129145 5.423378 46 H 3.319640 3.649078 4.727900 5.433652 5.217464 47 H 4.007903 4.724303 5.633939 5.957153 5.405164 48 H 2.671985 3.194758 3.927420 4.236648 3.850504 31 32 33 34 35 31 C 0.000000 32 H 6.467277 0.000000 33 H 3.108960 4.161364 0.000000 34 H 4.434619 5.022917 4.980540 0.000000 35 H 2.827856 7.126654 4.780459 3.484032 0.000000 36 H 7.860842 8.794896 8.574636 5.230833 5.211450 37 H 9.129082 8.392434 9.261817 5.633135 6.806463 38 H 11.022887 9.122497 10.880973 7.018209 8.931578 39 H 9.437855 7.381433 9.492993 5.012910 8.081815 40 H 7.130816 6.478610 7.590209 2.756930 5.632908 41 H 3.363411 5.279544 4.250975 3.182696 4.521243 42 H 3.383811 7.969353 4.846798 6.933346 6.052368 43 H 2.132492 7.987649 4.103474 6.554138 4.562653 44 H 2.799888 5.158747 2.678222 3.644680 2.561447 45 H 4.098893 4.602182 3.784174 2.559232 3.028725 46 H 4.242268 7.414810 6.258636 2.653987 3.060111 47 H 4.428916 8.595976 6.840327 3.882237 2.514210 48 H 3.069598 7.888036 5.750206 3.754956 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316979 0.000000 38 H 4.708595 2.455995 0.000000 39 H 6.282682 4.951682 4.298160 0.000000 40 H 4.744361 4.292282 4.950942 2.470237 0.000000 41 H 8.221589 8.815411 10.100093 7.352242 5.457141 42 H 11.090999 12.233439 13.910336 11.583518 9.503167 43 H 9.723064 11.144935 13.113519 11.541513 9.239409 44 H 6.056404 7.087525 9.033036 8.286889 6.107787 45 H 4.864522 5.513196 7.319049 6.656162 4.598673 46 H 5.799087 6.885516 8.468981 6.399546 4.061865 47 H 5.351727 6.962971 8.869519 7.555288 5.164331 48 H 6.691925 8.110876 9.929649 8.105669 5.719881 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478589 5.974384 4.513721 0.000000 45 H 4.571402 7.186903 6.069416 1.770147 0.000000 46 H 3.490845 6.387384 6.050836 4.763309 4.411460 47 H 4.893556 6.870279 5.983375 4.909283 4.829051 48 H 3.557920 5.131723 4.545104 4.417891 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299189 0.0724515 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4525934095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000024 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1521. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3294. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1111 585. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000027 0.000000712 0.000000224 2 9 0.000000399 0.000001085 0.000000582 3 9 -0.000000347 0.000000428 -0.000000058 4 8 -0.000000184 -0.000000014 -0.000000088 5 7 0.000000923 -0.000000327 0.000000060 6 7 0.000000524 -0.000000390 0.000000446 7 7 0.000001147 -0.000000647 0.000000234 8 7 -0.000000240 -0.000000031 -0.000000162 9 7 -0.000000398 -0.000002079 -0.000001078 10 6 0.000000854 -0.000000884 0.000000225 11 6 0.000000809 0.000000244 0.000000961 12 6 0.000000454 -0.000000004 0.000000397 13 6 0.000000036 0.000000484 0.000000105 14 6 -0.000000275 0.000000580 0.000000225 15 6 -0.000000508 0.000000878 0.000000001 16 6 -0.000000163 0.000000415 0.000000029 17 6 -0.000000258 0.000000239 0.000000041 18 6 -0.000000062 0.000000029 -0.000000297 19 6 -0.000000662 -0.000001667 -0.000001119 20 6 -0.000000217 -0.000000553 -0.000000210 21 6 -0.000000124 -0.000000690 -0.000000322 22 6 0.000000072 -0.000001104 -0.000000574 23 6 -0.000000294 -0.000001346 -0.000000710 24 6 -0.000000516 -0.000001263 -0.000000561 25 6 -0.000000380 -0.000000805 -0.000000596 26 6 0.000000014 0.000000477 0.000000292 27 6 -0.000000138 0.000000365 0.000000006 28 6 -0.000000124 0.000000527 0.000000185 29 6 -0.000000037 0.000000993 0.000000330 30 6 0.000000167 0.000001143 0.000000520 31 6 0.000000053 0.000000995 0.000000604 32 1 0.000000987 -0.000001121 0.000000154 33 1 0.000000880 0.000000194 0.000000646 34 1 -0.000000138 -0.000000170 -0.000000225 35 1 -0.000000026 0.000000927 0.000000331 36 1 -0.000000026 0.000000262 0.000000074 37 1 0.000000094 -0.000000448 -0.000000174 38 1 -0.000000027 -0.000001156 -0.000000521 39 1 -0.000000702 -0.000001366 -0.000000928 40 1 -0.000000592 -0.000000643 -0.000000598 41 1 -0.000000273 0.000000075 -0.000000162 42 1 -0.000000041 0.000001123 0.000000400 43 1 0.000000294 0.000001429 0.000000729 44 1 0.000000658 0.000000474 0.000000585 45 1 0.000000550 0.000000058 0.000000373 46 1 -0.000000781 0.000000529 -0.000000286 47 1 -0.000000772 0.000001018 -0.000000085 48 1 -0.000000632 0.000001024 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000521 RMS 0.000000108 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 47 DE= 4.14D-11 DEPred=-6.94D-12 R=-5.96D+00 Trust test=-5.96D+00 RLast= 3.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00230 0.00284 0.00306 0.00405 0.00627 Eigenvalues --- 0.00860 0.00995 0.01325 0.01517 0.01661 Eigenvalues --- 0.01820 0.01911 0.02044 0.02120 0.02126 Eigenvalues --- 0.02176 0.02189 0.02218 0.02222 0.02232 Eigenvalues --- 0.02238 0.02241 0.02262 0.02264 0.02274 Eigenvalues --- 0.02295 0.02297 0.02305 0.02340 0.02429 Eigenvalues --- 0.02506 0.02581 0.02746 0.03219 0.04346 Eigenvalues --- 0.04661 0.04958 0.05187 0.05431 0.05524 Eigenvalues --- 0.05614 0.05998 0.06739 0.06807 0.07062 Eigenvalues --- 0.07274 0.08418 0.08554 0.09544 0.12678 Eigenvalues --- 0.15161 0.15572 0.15841 0.15958 0.15993 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16020 0.16091 0.16258 0.17268 0.17375 Eigenvalues --- 0.18760 0.19304 0.21253 0.22004 0.22047 Eigenvalues --- 0.22568 0.23041 0.23219 0.23352 0.23697 Eigenvalues --- 0.24148 0.24544 0.24846 0.24909 0.24996 Eigenvalues --- 0.25102 0.25194 0.25719 0.25899 0.26444 Eigenvalues --- 0.27598 0.29285 0.29559 0.30195 0.30883 Eigenvalues --- 0.32452 0.33018 0.33992 0.34528 0.34658 Eigenvalues --- 0.34707 0.34848 0.34945 0.35151 0.35487 Eigenvalues --- 0.35533 0.35569 0.35596 0.35613 0.35672 Eigenvalues --- 0.35863 0.35937 0.36036 0.36289 0.36429 Eigenvalues --- 0.38563 0.40419 0.40588 0.42471 0.42751 Eigenvalues --- 0.43303 0.43644 0.45738 0.46099 0.46980 Eigenvalues --- 0.47015 0.47255 0.47305 0.47535 0.47931 Eigenvalues --- 0.48311 0.48655 0.49891 0.51414 0.52055 Eigenvalues --- 0.52655 0.53326 0.53997 0.55762 0.60015 Eigenvalues --- 0.64912 0.66922 1.30454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.76413514D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30072512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 -0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 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2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 -0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 -0.00000 0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 0.00000 0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 -0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 -0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 -0.00000 0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 0.00000 0.00000 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0.00061 D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.594831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978045 7.926440 6.673595 2 9 0 -1.989421 10.819150 2.821701 3 9 0 2.367592 9.376306 -0.054880 4 8 0 1.084485 8.418446 4.469839 5 7 0 1.125855 11.197413 5.089309 6 7 0 2.143080 10.918427 5.935868 7 7 0 2.702400 12.622724 4.566937 8 7 0 -0.492324 7.381513 6.489969 9 7 0 3.769268 4.254708 11.990168 10 6 0 3.060260 11.796392 5.583951 11 6 0 1.480527 12.212800 4.284074 12 6 0 -0.101844 10.427941 5.115859 13 6 0 -0.055093 9.191355 4.179645 14 6 0 -1.351168 8.339207 4.373837 15 6 0 -1.368859 7.117855 3.443958 16 6 0 -1.478312 7.879546 5.803314 17 6 0 -2.193836 7.228721 8.034144 18 6 0 -0.874520 7.012768 7.765486 19 6 0 2.985380 4.722530 11.278666 20 6 0 0.121031 6.429866 8.682277 21 6 0 -0.114458 6.371415 10.060188 22 6 0 0.818218 5.810101 10.914170 23 6 0 2.013891 5.301891 10.397282 24 6 0 2.264418 5.361916 9.023808 25 6 0 1.322495 5.922407 8.178003 26 6 0 0.069757 9.649392 2.729937 27 6 0 1.178931 9.295027 1.966158 28 6 0 1.283351 9.734486 0.658326 29 6 0 0.320503 10.524942 0.057871 30 6 0 -0.791302 10.885716 0.808375 31 6 0 -0.893041 10.445733 2.114681 32 1 0 4.018709 11.847756 6.081368 33 1 0 0.825692 12.618018 3.526315 34 1 0 0.912955 7.973622 5.322934 35 1 0 -2.207702 8.974679 4.140621 36 1 0 -2.744097 7.002950 8.934761 37 1 0 -1.027544 6.782207 10.475292 38 1 0 0.628884 5.770894 11.980420 39 1 0 3.191698 4.967724 8.624667 40 1 0 1.511268 5.963592 7.112557 41 1 0 1.953991 8.677634 2.398870 42 1 0 0.440851 10.847490 -0.969066 43 1 0 -1.579811 11.502646 0.394564 44 1 0 -0.929731 11.081070 4.841289 45 1 0 -0.240095 10.104664 6.146836 46 1 0 -0.486681 6.499188 3.616875 47 1 0 -2.259797 6.513954 3.627437 48 1 0 -1.377170 7.427786 2.397703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917544 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647878 4.234222 4.799681 0.000000 5 N 5.481900 3.871702 5.596518 2.847474 0.000000 6 N 5.976801 5.175466 6.190121 3.085412 1.352494 7 N 7.665543 5.320894 5.657960 4.505888 2.188579 8 N 2.551367 5.245458 7.415751 2.764504 4.375094 9 N 9.342045 12.661563 13.163534 9.005561 10.139558 10 C 7.254307 5.838176 6.175194 4.068839 2.084555 11 C 6.630351 4.015139 5.259192 3.819487 1.343580 12 C 4.117837 2.996524 5.825855 2.421319 1.449150 13 C 4.045176 2.869731 4.882091 1.407209 2.499278 14 C 2.847103 2.994430 5.875226 2.438832 3.849270 15 C 3.697816 3.804193 5.594956 2.960214 5.057032 16 C 1.734586 4.218117 7.165870 2.938792 4.277818 17 C 1.718398 6.332656 9.531582 4.986693 5.953395 18 C 2.540047 6.338182 8.789523 4.083494 5.354874 19 C 8.187439 11.551523 12.267377 7.977050 9.148229 20 C 3.984823 7.620116 9.490335 4.756819 6.053808 21 C 4.699707 8.700202 10.839951 6.072874 7.038343 22 C 6.072312 9.922774 11.637801 6.957281 7.940200 23 C 6.758219 10.190980 11.223798 6.761012 7.982503 24 C 6.291559 9.292076 9.927162 5.610103 7.129491 25 C 4.977352 7.977271 8.988993 4.476309 6.115912 26 C 5.273528 2.370014 3.620750 2.360542 3.013029 27 C 6.427554 3.618475 2.346085 2.654380 3.657316 28 C 7.590256 4.070346 1.346304 4.037219 4.668893 29 C 7.835843 3.614009 2.350033 4.948379 5.139667 30 C 6.923869 2.343800 3.605848 4.797115 4.700962 31 C 5.610506 1.356969 4.059852 3.683378 3.672788 32 H 8.042513 6.912386 6.818195 4.792375 3.126616 33 H 6.810630 3.414274 5.070612 4.312031 2.133346 34 H 4.119029 4.772524 5.744943 0.977272 3.239249 35 H 2.847489 2.277996 6.220679 3.355037 4.117421 36 H 2.453658 7.245856 10.610176 6.049562 6.881682 37 H 4.423417 8.706295 11.364014 6.572930 7.289718 38 H 6.768952 10.780656 12.683475 7.976587 8.785301 39 H 7.115224 9.734351 9.769815 5.797450 7.454897 40 H 4.919288 7.364965 7.984489 3.632136 5.624496 41 H 6.569821 4.507258 2.584588 2.261003 3.778037 42 H 8.867450 4.502992 2.590840 5.991345 6.107011 43 H 7.360064 2.554592 4.506142 5.763561 5.427193 44 H 4.183853 2.295709 6.144186 3.359257 2.073761 45 H 3.538150 3.824546 6.766964 2.722161 2.044084 46 H 4.193743 4.642477 5.468680 2.622911 5.180893 47 H 3.433669 4.388283 6.570026 3.939665 5.961082 48 H 4.592899 3.472172 4.882124 3.366735 5.264976 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445463 6.432309 0.000000 9 N 9.149000 11.236826 7.628255 0.000000 10 C 1.317531 1.358383 5.738717 9.920651 0.000000 11 C 2.200636 1.319478 5.665638 11.311651 2.087733 12 C 2.439810 3.603078 3.364725 10.017507 3.477164 13 C 3.301372 4.419055 2.967203 10.000024 4.296942 14 C 4.615418 5.900611 2.476449 10.045421 5.733864 15 C 5.743490 6.938286 3.180567 10.374761 6.788621 16 C 4.729360 6.442415 1.300655 8.885591 5.999036 17 C 6.068404 8.067832 2.302816 7.749418 7.380554 18 C 5.263799 7.382186 1.381662 6.857085 6.566935 19 C 8.224604 10.370171 6.488162 1.157399 9.081570 20 C 5.637253 7.870894 2.467398 5.383594 6.858447 21 C 6.540781 8.785747 3.729550 4.825826 7.716599 22 C 7.254912 9.499965 4.874465 3.505099 8.323080 23 C 7.174007 9.384112 5.086554 2.591376 8.151170 24 C 6.358059 8.530818 4.254262 3.505677 7.339514 25 C 5.537214 7.735514 2.876112 4.827061 6.652265 26 C 4.023320 4.375623 4.426855 11.337587 4.658123 27 C 4.395863 4.489830 5.188400 11.515010 4.783790 28 C 5.476613 5.062890 6.534337 12.830370 5.627667 29 C 6.166641 5.514145 7.205117 13.913646 6.297651 30 C 5.907863 5.417558 6.682015 13.776849 6.202418 31 C 4.903360 4.866215 5.356599 12.553532 5.430350 32 H 2.098287 2.150987 6.361108 9.624475 1.081058 33 H 3.229561 2.145915 6.159658 12.257504 3.146780 34 H 3.249734 5.038630 1.920254 8.151126 4.392336 35 H 5.092187 6.131808 3.316645 10.936987 6.147901 36 H 6.943257 8.962370 3.345266 7.701446 8.239877 37 H 6.911406 9.106743 4.065517 5.629610 8.110327 38 H 8.082481 10.305667 5.830632 3.487252 9.117732 39 H 6.613631 8.677765 4.894419 3.488348 7.476225 40 H 5.131684 7.227933 2.532291 5.640030 6.225558 41 H 4.191332 4.563373 4.939785 10.716833 4.592954 42 H 7.112013 6.238060 8.277742 14.915928 7.120657 43 H 6.701289 6.082812 7.437763 14.683436 6.967516 44 H 3.265995 3.955293 4.073843 10.944693 4.121075 45 H 2.527100 4.182700 2.756250 9.189206 3.751149 46 H 5.641191 6.969257 3.005527 9.657268 6.671622 47 H 6.641804 7.926105 3.474292 10.554103 7.748232 48 H 6.090595 6.952399 4.187091 11.338855 6.994833 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390894 1.551717 0.000000 14 C 4.799091 2.544448 1.563227 0.000000 15 C 5.897734 3.918833 2.562542 1.535151 0.000000 16 C 5.462592 2.976839 2.526400 1.506936 2.481675 17 C 7.239131 4.809140 4.825279 3.916773 4.665049 18 C 6.686315 4.391008 4.275039 3.672861 4.350979 19 C 10.358236 8.947785 8.922498 8.919790 9.277910 20 C 7.391532 5.362240 5.284935 4.937166 5.489361 21 C 8.368348 6.395463 6.521991 6.142983 6.775337 22 C 9.240745 7.469361 7.586130 7.340201 7.892881 23 C 9.242102 7.658077 7.620211 7.538619 7.942885 24 C 8.367448 6.821721 6.596260 6.599921 6.886127 25 C 7.399777 5.630746 5.345150 5.240331 5.575272 26 C 3.313106 2.515593 1.525463 2.537325 2.998020 27 C 3.738595 3.583922 2.536354 3.621038 3.662678 28 C 4.396244 4.719030 3.806062 4.763666 4.651959 29 C 4.696309 5.076518 4.348396 5.118544 5.091933 30 C 4.359225 4.386266 3.844259 4.417089 4.634290 31 C 3.669144 3.103768 2.557283 3.122678 3.614990 32 H 3.131435 4.463971 5.221960 6.637857 7.638965 33 H 1.080374 2.860666 3.597865 4.874960 5.922384 34 H 4.401363 2.663903 1.930570 2.482073 3.077265 35 H 4.910096 2.738192 2.163839 1.091726 2.153322 36 H 8.162039 5.770275 5.884810 4.952561 5.661572 37 H 8.608887 6.547657 6.810640 6.305293 7.047610 38 H 10.072596 8.327320 8.545143 8.269035 8.869976 39 H 8.617423 7.278264 6.938223 7.076304 7.229211 40 H 6.859582 5.149694 4.633996 4.619272 4.804797 41 H 4.034299 3.830413 2.733403 3.865114 3.816602 42 H 5.526345 6.123468 5.431204 6.168423 6.054752 43 H 4.999828 5.062609 4.689741 5.088639 5.345063 44 H 2.720413 1.089663 2.184900 2.813171 4.225215 45 H 3.297674 1.089281 2.176740 2.737672 4.183382 46 H 6.079508 4.222576 2.784015 2.169331 1.091277 47 H 6.848215 4.710781 3.511999 2.171237 1.091848 48 H 5.883978 4.244498 2.834323 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737621 6.605466 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717578 3.027150 2.500937 3.716518 1.399110 22 C 5.973065 4.402214 3.771734 2.451991 2.418991 23 C 6.320153 5.196350 4.265720 1.433977 2.792218 24 C 5.542390 4.933601 3.763193 2.452139 2.418940 25 C 4.161017 3.753895 2.487154 3.717392 1.398328 26 C 3.869692 6.254447 5.761961 10.288615 6.767446 27 C 4.877324 7.243317 6.561827 10.530612 7.377978 28 C 6.126865 8.530673 7.910491 11.866264 8.755301 29 C 6.576014 8.989322 8.553992 12.910298 9.549336 30 C 5.870132 8.219030 7.962916 12.723018 9.093145 31 C 4.531431 6.861579 6.611897 11.479365 7.764589 32 H 6.785369 7.984017 7.082164 8.879669 7.163110 33 H 5.739884 7.647391 7.230498 11.273949 8.085401 34 H 2.440855 4.190190 3.175590 7.094737 3.780941 35 H 2.120347 4.267093 4.331987 9.797988 5.703132 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820241 2.742045 2.723898 4.581619 2.158302 38 H 6.858815 5.066172 4.644152 2.672938 3.401456 39 H 6.184476 5.870673 4.631904 2.673274 3.401496 40 H 3.784520 4.022147 2.686833 4.590175 2.148067 41 H 4.899785 7.145637 6.290693 9.775346 6.920507 42 H 7.639176 10.054594 9.629522 13.928271 10.619140 43 H 6.510893 8.775343 8.659499 13.611562 9.864692 44 H 3.387652 5.160706 5.010495 9.858953 6.122989 45 H 2.569502 3.956019 3.547160 8.105969 4.479176 46 H 2.769338 4.791540 4.198232 8.597369 5.102198 47 H 2.685144 4.464786 4.392181 9.447877 5.588097 48 H 3.436932 5.698776 5.407217 10.257766 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031914 9.070943 9.025995 7.925390 6.718719 27 C 8.702510 9.609461 9.366223 8.152182 7.069809 28 C 10.082615 10.990881 10.725150 9.490161 8.430837 29 C 10.839157 11.846378 11.706888 10.527283 9.387431 30 C 10.316640 11.422762 11.445319 10.360653 9.133126 31 C 8.963110 10.092001 10.174027 9.140612 7.882446 32 H 7.931228 8.369731 8.092883 7.334958 6.839240 33 H 9.088202 10.046301 10.106814 9.216473 8.167999 34 H 5.105313 5.995975 5.839453 4.726937 3.539297 35 H 6.797053 8.065464 8.393868 7.543039 6.170827 36 H 2.929236 4.246296 5.260324 5.271257 4.275210 37 H 1.083876 2.131769 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263953 9.056658 8.681809 7.414861 6.433385 42 H 11.915875 12.912358 12.744489 11.544456 10.426055 43 H 11.040882 12.199086 12.305219 11.267232 10.007216 44 H 7.076894 8.229114 8.540075 7.772052 6.543546 45 H 5.409922 6.503135 6.798041 6.086314 4.904957 46 H 6.455320 7.445005 7.325318 6.172265 4.940616 47 H 6.782557 7.941414 8.097178 7.135582 5.821546 48 H 7.837349 8.942418 8.944942 7.838001 6.554863 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713582 2.389442 1.382162 32 H 5.626643 5.613886 6.430978 7.190903 7.201818 33 H 3.165184 3.687972 4.092623 4.082436 3.605931 34 H 3.200440 3.617292 4.999640 5.880571 5.636135 35 H 2.762623 4.037350 4.989101 5.046185 4.094156 36 H 7.308986 8.318966 9.601094 10.029725 9.215608 37 H 8.331587 9.142656 10.508520 11.151141 10.504469 38 H 10.046234 10.630500 12.013667 12.839130 12.369031 39 H 8.149379 8.192224 9.477679 10.607377 10.582124 40 H 5.905119 6.139571 7.478549 8.484836 8.322971 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739796 3.987829 4.920182 4.975284 4.040014 45 H 3.460993 4.488565 5.708034 6.129143 5.423378 46 H 3.319648 3.649088 4.727915 5.433668 5.217479 47 H 4.007905 4.724306 5.633946 5.957162 5.405173 48 H 2.671987 3.194757 3.927425 4.236659 3.850517 31 32 33 34 35 31 C 0.000000 32 H 6.467268 0.000000 33 H 3.108950 4.161364 0.000000 34 H 4.434618 5.022932 4.980548 0.000000 35 H 2.827855 7.126658 4.780456 3.484032 0.000000 36 H 7.860830 8.794859 8.574594 5.230825 5.211451 37 H 9.129037 8.392319 9.261719 5.633099 6.806450 38 H 11.022848 9.122389 10.880888 7.018179 8.931569 39 H 9.437881 7.381542 9.493059 5.012937 8.081824 40 H 7.130853 6.478734 7.590292 2.756982 5.632920 41 H 3.363411 5.279539 4.250979 3.182693 4.521241 42 H 3.383811 7.969330 4.846785 6.933345 6.052368 43 H 2.132492 7.987632 4.103458 6.554138 4.562653 44 H 2.799890 5.158746 2.678222 3.644683 2.561450 45 H 4.098894 4.602180 3.784174 2.559234 3.028736 46 H 4.242279 7.414812 6.258642 2.653973 3.060111 47 H 4.428921 8.595979 6.840326 3.882228 2.514208 48 H 3.069607 7.888031 5.750206 3.754942 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.317006 0.000000 38 H 4.708610 2.455997 0.000000 39 H 6.282672 4.951682 4.298159 0.000000 40 H 4.744346 4.292281 4.950942 2.470238 0.000000 41 H 8.221586 8.815372 10.100057 7.352272 5.457186 42 H 11.090996 12.233399 13.910298 11.583546 9.503205 43 H 9.723055 11.144892 13.113481 11.541538 9.239444 44 H 6.056361 7.087439 9.032965 8.286926 6.107841 45 H 4.864482 5.513105 7.318975 6.656201 4.598736 46 H 5.799105 6.885529 8.468990 6.399519 4.061829 47 H 5.351762 6.963011 8.869552 7.555259 5.164290 48 H 6.691944 8.110885 9.929654 8.105649 5.719859 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478591 5.974385 4.513722 0.000000 45 H 4.571398 7.186901 6.069417 1.770147 0.000000 46 H 3.490851 6.387402 6.050852 4.763310 4.411458 47 H 4.893557 6.870290 5.983385 4.909283 4.829055 48 H 3.557915 5.131736 4.545120 4.417895 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724516 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4537023782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000038 0.000010 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3106 1486. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000211 0.000000744 0.000000345 2 9 0.000000443 0.000001090 0.000000599 3 9 -0.000000182 0.000000340 -0.000000203 4 8 0.000000043 -0.000000193 -0.000000049 5 7 0.000000331 0.000000385 0.000000572 6 7 0.000000901 -0.000000514 0.000000338 7 7 0.000000934 -0.000000029 0.000000937 8 7 -0.000000354 0.000000292 -0.000000288 9 7 -0.000000573 -0.000002067 -0.000001192 10 6 0.000001106 -0.000001136 -0.000000019 11 6 0.000000963 -0.000000852 0.000000103 12 6 0.000000581 0.000000050 0.000000282 13 6 -0.000000260 0.000000487 0.000000095 14 6 -0.000000133 0.000000613 0.000000114 15 6 -0.000000646 0.000000856 -0.000000064 16 6 0.000000366 0.000000334 0.000000247 17 6 -0.000000155 0.000000260 -0.000000025 18 6 -0.000000136 -0.000000124 -0.000000055 19 6 -0.000000246 -0.000001820 -0.000000848 20 6 -0.000000243 -0.000000508 -0.000000322 21 6 -0.000000115 -0.000000603 -0.000000405 22 6 -0.000000208 -0.000001106 -0.000000568 23 6 -0.000000393 -0.000001335 -0.000000686 24 6 -0.000000498 -0.000001082 -0.000000865 25 6 -0.000000436 -0.000000787 -0.000000558 26 6 0.000000031 0.000000570 0.000000181 27 6 -0.000000068 0.000000374 -0.000000015 28 6 -0.000000494 0.000000655 0.000000417 29 6 0.000000040 0.000000957 0.000000252 30 6 0.000000210 0.000001121 0.000000473 31 6 0.000000062 0.000000906 0.000000623 32 1 0.000000983 -0.000001096 0.000000206 33 1 0.000000934 0.000000305 0.000000699 34 1 -0.000000147 -0.000000139 -0.000000072 35 1 -0.000000026 0.000000928 0.000000387 36 1 -0.000000052 0.000000175 0.000000069 37 1 0.000000027 -0.000000562 -0.000000146 38 1 -0.000000100 -0.000001271 -0.000000501 39 1 -0.000000618 -0.000001331 -0.000000941 40 1 -0.000000495 -0.000000589 -0.000000592 41 1 -0.000000316 0.000000118 -0.000000171 42 1 -0.000000067 0.000001100 0.000000407 43 1 0.000000247 0.000001427 0.000000729 44 1 0.000000594 0.000000487 0.000000546 45 1 0.000000503 0.000000016 0.000000335 46 1 -0.000000752 0.000000551 -0.000000273 47 1 -0.000000751 0.000001026 -0.000000076 48 1 -0.000000622 0.000000975 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002067 RMS 0.000000630 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 0.000000079 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 48 DE= -2.55D-11 DEPred=-5.59D-11 R= 4.55D-01 Trust test= 4.55D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00253 0.00303 0.00404 0.00600 Eigenvalues --- 0.00858 0.00993 0.01354 0.01534 0.01653 Eigenvalues --- 0.01821 0.01913 0.02036 0.02121 0.02126 Eigenvalues --- 0.02176 0.02189 0.02218 0.02223 0.02232 Eigenvalues --- 0.02237 0.02239 0.02261 0.02264 0.02275 Eigenvalues --- 0.02294 0.02298 0.02300 0.02341 0.02422 Eigenvalues --- 0.02506 0.02578 0.02788 0.03222 0.04354 Eigenvalues --- 0.04667 0.04984 0.05182 0.05431 0.05529 Eigenvalues --- 0.05611 0.05989 0.06741 0.06852 0.07167 Eigenvalues --- 0.07401 0.08437 0.08549 0.09528 0.12666 Eigenvalues --- 0.15119 0.15634 0.15836 0.15959 0.15997 Eigenvalues --- 0.15999 0.16000 0.16003 0.16005 0.16011 Eigenvalues --- 0.16019 0.16088 0.16251 0.17307 0.17389 Eigenvalues --- 0.18753 0.19323 0.21036 0.22024 0.22117 Eigenvalues --- 0.22500 0.23029 0.23332 0.23375 0.23717 Eigenvalues --- 0.24150 0.24543 0.24844 0.24956 0.24996 Eigenvalues --- 0.25174 0.25339 0.25713 0.25896 0.26639 Eigenvalues --- 0.27633 0.29306 0.29532 0.30245 0.30832 Eigenvalues --- 0.32489 0.33028 0.33978 0.34531 0.34660 Eigenvalues --- 0.34710 0.34866 0.34948 0.35143 0.35486 Eigenvalues --- 0.35534 0.35572 0.35597 0.35611 0.35668 Eigenvalues --- 0.35864 0.35937 0.36036 0.36281 0.36430 Eigenvalues --- 0.38662 0.40388 0.40569 0.42435 0.42766 Eigenvalues --- 0.43393 0.43749 0.45881 0.46098 0.46983 Eigenvalues --- 0.47002 0.47231 0.47303 0.47538 0.47942 Eigenvalues --- 0.48331 0.48662 0.49867 0.51396 0.52054 Eigenvalues --- 0.52658 0.53272 0.54001 0.55817 0.60054 Eigenvalues --- 0.65085 0.66956 1.30509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.30422549D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28954395D-03 Quartic linear search produced a step of -0.35121. 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 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 -0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 -0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 -0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 -0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 -0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 0.00000 -0.00000 0.00000 2.70982 R33 2.64393 -0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 0.00000 -0.00000 0.00000 0.00000 2.64246 R35 2.61455 0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04823 0.00000 -0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 -0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 -0.00000 -0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63154 -0.00000 -0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 -0.00000 -0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 0.00000 -0.00000 0.00000 -0.00000 1.86281 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 0.00000 0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 0.00000 -0.00000 0.00000 0.00000 2.25997 A6 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 -0.00000 0.00000 -0.00000 0.00000 1.96045 A9 2.00639 -0.00000 -0.00000 0.00000 0.00000 2.00639 A10 2.12462 0.00000 -0.00000 0.00000 0.00000 2.12462 A11 2.15215 0.00000 0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 -0.00000 0.00000 -0.00000 0.00000 1.96770 A16 1.89735 0.00000 -0.00000 0.00000 0.00000 1.89735 A17 1.85714 0.00000 0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 0.00000 -0.00000 0.00000 -0.00000 1.92679 A19 1.91597 -0.00000 -0.00000 0.00000 -0.00000 1.91597 A20 1.89647 0.00000 -0.00000 0.00000 0.00000 1.89647 A21 1.91525 -0.00000 0.00000 -0.00000 0.00000 1.91525 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 0.00000 0.00000 -0.00000 0.00000 1.86985 A24 1.91186 0.00000 -0.00000 0.00000 -0.00000 1.91186 A25 1.91406 0.00000 0.00000 -0.00000 0.00000 1.91406 A26 1.92793 -0.00000 -0.00000 0.00000 0.00000 1.92793 A27 1.94766 -0.00000 0.00000 -0.00000 0.00000 1.94766 A28 1.93272 0.00000 0.00000 -0.00000 0.00000 1.93272 A29 1.88246 0.00000 -0.00000 0.00000 0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 -0.00000 -0.00000 1.90809 A31 1.90145 0.00000 -0.00000 -0.00000 -0.00000 1.90145 A32 1.89020 -0.00000 -0.00000 -0.00000 -0.00000 1.89020 A33 1.92382 -0.00000 -0.00000 0.00000 -0.00000 1.92382 A34 1.92587 -0.00000 0.00000 0.00000 0.00000 1.92587 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A37 1.89557 -0.00000 0.00000 -0.00000 -0.00000 1.89557 A38 1.88809 -0.00000 0.00000 -0.00000 -0.00000 1.88809 A39 1.98331 0.00000 -0.00000 0.00000 0.00000 1.98331 A40 2.14199 -0.00000 -0.00000 -0.00000 -0.00000 2.14199 A41 2.15752 0.00000 0.00000 0.00000 0.00000 2.15752 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10941 0.00000 -0.00000 0.00000 -0.00000 2.10941 A44 2.24536 -0.00000 0.00000 -0.00000 -0.00000 2.24536 A45 1.99024 0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A47 2.20649 -0.00000 0.00000 0.00000 0.00000 2.20649 A48 2.11244 -0.00000 -0.00000 0.00000 -0.00000 2.11244 A49 2.09402 -0.00000 0.00000 -0.00000 0.00000 2.09402 A50 2.07672 0.00000 -0.00000 0.00000 -0.00000 2.07672 A51 2.10757 -0.00000 0.00000 -0.00000 0.00000 2.10757 A52 2.09802 0.00000 0.00000 0.00000 0.00000 2.09802 A53 2.07746 -0.00000 -0.00000 0.00000 -0.00000 2.07746 A54 2.08948 0.00000 0.00000 0.00000 0.00000 2.08948 A55 2.09928 -0.00000 -0.00000 -0.00000 -0.00000 2.09928 A56 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 A59 2.09558 -0.00000 -0.00000 -0.00000 -0.00000 2.09558 A60 2.08963 -0.00000 0.00000 0.00000 0.00000 2.08963 A61 2.09410 0.00000 -0.00000 0.00000 0.00000 2.09410 A62 2.09944 -0.00000 -0.00000 -0.00000 -0.00000 2.09944 A63 2.10734 -0.00000 0.00000 -0.00000 0.00000 2.10734 A64 2.08383 0.00000 0.00000 -0.00000 0.00000 2.08383 A65 2.09198 -0.00000 -0.00000 0.00000 -0.00000 2.09198 A66 2.10600 0.00000 0.00000 0.00000 0.00000 2.10600 A67 2.13522 -0.00000 -0.00000 -0.00000 -0.00000 2.13522 A68 2.04186 -0.00000 -0.00000 0.00000 0.00000 2.04186 A69 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A70 2.09064 0.00000 0.00000 0.00000 0.00000 2.09065 A71 2.10078 0.00000 0.00000 -0.00000 -0.00000 2.10078 A72 2.06804 -0.00000 -0.00000 -0.00000 -0.00000 2.06804 A73 2.07462 -0.00000 -0.00000 -0.00000 -0.00000 2.07462 A74 2.14053 0.00000 0.00000 0.00000 0.00000 2.14053 A75 2.06137 -0.00000 -0.00000 -0.00000 -0.00000 2.06137 A76 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A77 2.12217 0.00000 0.00000 0.00000 0.00000 2.12217 A78 2.07931 -0.00000 -0.00000 0.00000 0.00000 2.07931 A79 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A80 2.08142 -0.00000 -0.00000 -0.00000 -0.00000 2.08142 A81 2.07799 0.00000 -0.00000 0.00000 0.00000 2.07799 A82 2.05365 -0.00000 -0.00000 0.00000 -0.00000 2.05365 A83 2.15154 -0.00000 0.00000 -0.00000 -0.00000 2.15154 A84 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 A85 3.14188 0.00000 0.00000 -0.00000 0.00000 3.14188 D1 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D2 3.11346 -0.00000 -0.00001 -0.00000 -0.00001 3.11346 D3 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11453 0.00000 0.00000 0.00000 0.00000 -3.11453 D5 1.27073 0.00000 -0.00000 -0.00000 -0.00000 1.27072 D6 -0.83675 -0.00000 -0.00000 -0.00000 -0.00000 -0.83675 D7 -2.93555 0.00000 -0.00000 -0.00000 -0.00000 -2.93556 D8 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D9 3.11821 -0.00000 -0.00000 -0.00000 -0.00000 3.11821 D10 -0.00151 -0.00000 -0.00000 -0.00000 -0.00001 -0.00151 D11 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D12 -3.11610 -0.00000 0.00000 0.00000 0.00000 -3.11609 D13 0.03454 0.00000 0.00000 0.00000 0.00001 0.03455 D14 -1.55948 0.00000 0.00000 0.00000 0.00000 -1.55948 D15 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 D16 0.54171 0.00000 0.00000 0.00000 0.00000 0.54171 D17 1.55238 -0.00000 -0.00000 -0.00000 -0.00000 1.55237 D18 -0.58998 -0.00000 -0.00000 -0.00000 -0.00000 -0.58998 D19 -2.62962 -0.00000 -0.00000 -0.00000 -0.00000 -2.62963 D20 -0.00012 0.00000 -0.00000 0.00000 0.00000 -0.00012 D21 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D22 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D23 -3.13513 -0.00000 -0.00000 -0.00000 -0.00000 -3.13513 D24 0.00132 0.00000 0.00000 0.00000 0.00001 0.00133 D25 3.13347 0.00000 -0.00000 -0.00000 -0.00000 3.13347 D26 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D27 -3.12025 0.00000 0.00001 0.00000 0.00001 -3.12024 D28 0.01302 -0.00000 -0.00000 0.00000 -0.00000 0.01302 D29 -3.14060 -0.00000 -0.00000 0.00000 -0.00000 -3.14060 D30 0.92682 0.00000 -0.00000 0.00000 -0.00000 0.92682 D31 3.04194 -0.00000 -0.00000 0.00000 -0.00000 3.04194 D32 -1.12267 -0.00000 -0.00000 0.00000 -0.00000 -1.12267 D33 3.05262 0.00000 -0.00000 0.00000 -0.00000 3.05262 D34 -1.11545 0.00000 -0.00000 0.00000 -0.00000 -1.11545 D35 1.00313 -0.00000 -0.00000 0.00000 -0.00000 1.00313 D36 -1.14027 0.00000 -0.00000 0.00000 -0.00000 -1.14027 D37 0.97485 0.00000 -0.00000 0.00000 -0.00000 0.97485 D38 3.09343 -0.00000 -0.00000 0.00000 -0.00000 3.09343 D39 -1.05502 0.00000 -0.00000 0.00000 -0.00000 -1.05502 D40 1.07486 -0.00000 -0.00000 0.00000 -0.00000 1.07486 D41 3.14029 0.00000 -0.00000 0.00000 -0.00000 3.14029 D42 3.11866 0.00000 -0.00000 0.00000 -0.00000 3.11866 D43 -1.03465 -0.00000 -0.00000 0.00000 -0.00000 -1.03465 D44 1.03079 0.00000 -0.00000 0.00000 -0.00000 1.03078 D45 1.00846 -0.00000 -0.00000 0.00000 -0.00000 1.00846 D46 3.13834 -0.00000 -0.00000 0.00000 -0.00000 3.13834 D47 -1.07941 0.00000 -0.00000 0.00000 -0.00000 -1.07941 D48 -0.01007 0.00000 0.00000 -0.00000 0.00000 -0.01007 D49 -3.13616 -0.00000 -0.00000 0.00000 -0.00000 -3.13616 D50 2.06760 -0.00000 0.00000 -0.00000 0.00000 2.06760 D51 -1.05849 -0.00000 -0.00000 0.00000 0.00000 -1.05849 D52 -2.10670 0.00000 0.00000 -0.00000 0.00000 -2.10670 D53 1.05039 0.00000 -0.00000 0.00000 0.00000 1.05039 D54 1.00361 0.00000 -0.00000 0.00000 0.00000 1.00361 D55 3.09768 0.00000 -0.00000 0.00000 -0.00000 3.09768 D56 -1.09496 0.00000 -0.00000 0.00000 0.00000 -1.09496 D57 -1.14039 -0.00000 -0.00000 0.00000 -0.00000 -1.14039 D58 0.95367 -0.00000 -0.00000 0.00000 -0.00000 0.95367 D59 3.04423 -0.00000 -0.00000 0.00000 -0.00000 3.04422 D60 3.08023 0.00000 -0.00000 0.00000 0.00000 3.08024 D61 -1.10889 0.00000 -0.00000 0.00000 0.00000 -1.10889 D62 0.98166 0.00000 -0.00000 0.00000 0.00000 0.98166 D63 2.38666 0.00000 0.00001 0.00000 0.00001 2.38668 D64 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0.00000 -0.00000 0.00000 0.00086 D83 0.00711 -0.00000 -0.00000 -0.00000 -0.00000 0.00711 D84 3.14079 0.00000 -0.00000 0.00000 -0.00000 3.14079 D85 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D86 3.13915 0.00000 0.00000 -0.00000 0.00000 3.13915 D87 -3.11764 -0.00000 -0.00000 0.00000 -0.00000 -3.11764 D88 0.01493 -0.00000 -0.00000 -0.00000 -0.00000 0.01493 D89 3.13854 -0.00000 0.00000 -0.00000 -0.00000 3.13854 D90 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D91 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00593 D92 -3.13218 -0.00000 -0.00000 -0.00000 -0.00000 -3.13218 D93 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D94 0.00332 -0.00000 -0.00000 0.00000 -0.00000 0.00332 D95 -0.00355 -0.00000 -0.00000 0.00000 -0.00000 -0.00355 D96 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D97 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D98 -3.13392 0.00000 0.00000 -0.00000 0.00000 -3.13392 D99 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D100 0.00427 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D120 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 D121 3.13817 0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 0.00000 -0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 -0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 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 0.000013 0.000004 NO Predicted change in Energy=-2.074904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978048 7.926430 6.673593 2 9 0 -1.989420 10.819154 2.821703 3 9 0 2.367585 9.376299 -0.054884 4 8 0 1.084485 8.418447 4.469839 5 7 0 1.125860 11.197414 5.089307 6 7 0 2.143086 10.918423 5.935864 7 7 0 2.702411 12.622717 4.566931 8 7 0 -0.492323 7.381521 6.489973 9 7 0 3.769268 4.254713 11.990173 10 6 0 3.060270 11.796383 5.583944 11 6 0 1.480537 12.212796 4.284069 12 6 0 -0.101840 10.427944 5.115858 13 6 0 -0.055092 9.191358 4.179646 14 6 0 -1.351168 8.339212 4.373841 15 6 0 -1.368864 7.117860 3.443961 16 6 0 -1.478311 7.879550 5.803317 17 6 0 -2.193839 7.228709 8.034141 18 6 0 -0.874521 7.012767 7.765487 19 6 0 2.985380 4.722534 11.278670 20 6 0 0.121031 6.429867 8.682279 21 6 0 -0.114469 6.371395 10.060187 22 6 0 0.818206 5.810082 10.914169 23 6 0 2.013890 5.301895 10.397285 24 6 0 2.264429 5.361940 9.023814 25 6 0 1.322505 5.922430 8.178009 26 6 0 0.069756 9.649393 2.729937 27 6 0 1.178928 9.295025 1.966156 28 6 0 1.283346 9.734483 0.658324 29 6 0 0.320498 10.524940 0.057869 30 6 0 -0.791305 10.885716 0.808375 31 6 0 -0.893042 10.445735 2.114682 32 1 0 4.018719 11.847744 6.081360 33 1 0 0.825702 12.618016 3.526311 34 1 0 0.912957 7.973627 5.322936 35 1 0 -2.207702 8.974686 4.140627 36 1 0 -2.744103 7.002930 8.934755 37 1 0 -1.027564 6.782168 10.475289 38 1 0 0.628864 5.770858 11.980418 39 1 0 3.191717 4.967766 8.624676 40 1 0 1.511287 5.963630 7.112565 41 1 0 1.953988 8.677631 2.398867 42 1 0 0.440845 10.847486 -0.969069 43 1 0 -1.579813 11.502647 0.394564 44 1 0 -0.929726 11.081075 4.841287 45 1 0 -0.240092 10.104669 6.146835 46 1 0 -0.486687 6.499192 3.616876 47 1 0 -2.259803 6.513960 3.627442 48 1 0 -1.377177 7.427791 2.397705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917550 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647880 4.234222 4.799682 0.000000 5 N 5.481912 3.871703 5.596521 2.847474 0.000000 6 N 5.976812 5.175467 6.190122 3.085409 1.352495 7 N 7.665556 5.320896 5.657960 4.505885 2.188579 8 N 2.551367 5.245458 7.415751 2.764504 4.375090 9 N 9.342045 12.661564 13.163539 9.005563 10.139558 10 C 7.254320 5.838177 6.175192 4.068834 2.084555 11 C 6.630365 4.015140 5.259190 3.819483 1.343580 12 C 4.117849 2.996523 5.825856 2.421320 1.449150 13 C 4.045181 2.869730 4.882091 1.407210 2.499279 14 C 2.847102 2.994430 5.875226 2.438832 3.849270 15 C 3.697808 3.804192 5.594955 2.960215 5.057032 16 C 1.734586 4.218118 7.165870 2.938792 4.277819 17 C 1.718398 6.332661 9.531582 4.986696 5.953408 18 C 2.540047 6.338184 8.789525 4.083496 5.354879 19 C 8.187439 11.551524 12.267381 7.977052 9.148229 20 C 3.984823 7.620118 9.490337 4.756822 6.053811 21 C 4.699706 8.700210 10.839959 6.072883 7.038361 22 C 6.072312 9.922781 11.637810 6.957289 7.940215 23 C 6.758219 10.190981 11.223801 6.761014 7.982504 24 C 6.291559 9.292072 9.927159 5.610098 7.129476 25 C 4.977353 7.977266 8.988989 4.476302 6.115897 26 C 5.273532 2.370014 3.620750 2.360542 3.013030 27 C 6.427555 3.618475 2.346085 2.654381 3.657318 28 C 7.590257 4.070346 1.346305 4.037219 4.668895 29 C 7.835845 3.614009 2.350033 4.948380 5.139669 30 C 6.923872 2.343800 3.605848 4.797116 4.700964 31 C 5.610510 1.356969 4.059853 3.683378 3.672790 32 H 8.042525 6.912387 6.818194 4.792370 3.126616 33 H 6.810645 3.414277 5.070611 4.312029 2.133346 34 H 4.119032 4.772523 5.744944 0.977273 3.239245 35 H 2.847489 2.277997 6.220680 3.355038 4.117421 36 H 2.453658 7.245862 10.610177 6.049566 6.881699 37 H 4.423417 8.706308 11.364026 6.572944 7.289748 38 H 6.768951 10.780666 12.683488 7.976598 8.785324 39 H 7.115225 9.734343 9.769807 5.797439 7.454871 40 H 4.919289 7.364955 7.984478 3.632119 5.624466 41 H 6.569823 4.507258 2.584588 2.261003 3.778038 42 H 8.867451 4.502992 2.590841 5.991345 6.107014 43 H 7.360067 2.554592 4.506142 5.763561 5.427195 44 H 4.183868 2.295707 6.144186 3.359258 2.073761 45 H 3.538164 3.824545 6.766965 2.722162 2.044084 46 H 4.193735 4.642476 5.468678 2.622912 5.180893 47 H 3.433654 4.388282 6.570025 3.939665 5.961082 48 H 4.592891 3.472170 4.882123 3.366737 5.264976 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445457 6.432305 0.000000 9 N 9.148997 11.236823 7.628255 0.000000 10 C 1.317531 1.358383 5.738711 9.920647 0.000000 11 C 2.200636 1.319478 5.665634 11.311649 2.087734 12 C 2.439810 3.603078 3.364723 10.017508 3.477164 13 C 3.301370 4.419054 2.967203 10.000026 4.296940 14 C 4.615416 5.900610 2.476450 10.045422 5.733861 15 C 5.743488 6.938285 3.180571 10.374765 6.788618 16 C 4.729359 6.442415 1.300655 8.885591 5.999035 17 C 6.068416 8.067845 2.302817 7.749419 7.380567 18 C 5.263803 7.382190 1.381662 6.857085 6.566939 19 C 8.224602 10.370168 6.488162 1.157399 9.081566 20 C 5.637255 7.870896 2.467398 5.383594 6.858448 21 C 6.540800 8.785767 3.729552 4.825827 7.716619 22 C 7.254928 9.499982 4.874466 3.505100 8.323097 23 C 7.174006 9.384110 5.086555 2.591376 8.151168 24 C 6.358039 8.530798 4.254261 3.505677 7.339491 25 C 5.537194 7.735494 2.876110 4.827062 6.652242 26 C 4.023320 4.375623 4.426855 11.337589 4.658121 27 C 4.395862 4.489829 5.188400 11.515013 4.783788 28 C 5.476614 5.062890 6.534337 12.830374 5.627666 29 C 6.166643 5.514147 7.205118 13.913649 6.297652 30 C 5.907864 5.417561 6.682015 13.776851 6.202419 31 C 4.903360 4.866216 5.356599 12.553534 5.430350 32 H 2.098287 2.150987 6.361101 9.624470 1.081058 33 H 3.229561 2.145914 6.159656 12.257503 3.146781 34 H 3.249727 5.038624 1.920254 8.151128 4.392328 35 H 5.092185 6.131808 3.316644 10.936987 6.147899 36 H 6.943274 8.962388 3.345266 7.701446 8.239895 37 H 6.911440 9.106778 4.065519 5.629610 8.110363 38 H 8.082508 10.305695 5.830633 3.487252 9.117761 39 H 6.613597 8.677730 4.894417 3.488348 7.476185 40 H 5.131644 7.227895 2.532289 5.640030 6.225515 41 H 4.191332 4.563370 4.939786 10.716837 4.592950 42 H 7.112015 6.238063 8.277743 14.915931 7.120658 43 H 6.701291 6.082816 7.437763 14.683438 6.967518 44 H 3.265996 3.955294 4.073842 10.944694 4.121077 45 H 2.527101 4.182700 2.756247 9.189208 3.751150 46 H 5.641189 6.969254 3.005532 9.657274 6.671618 47 H 6.641802 7.926103 3.474296 10.554106 7.748229 48 H 6.090594 6.952398 4.187095 11.338860 6.994830 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390892 1.551717 0.000000 14 C 4.799090 2.544448 1.563226 0.000000 15 C 5.897732 3.918833 2.562542 1.535151 0.000000 16 C 5.462592 2.976841 2.526400 1.506936 2.481675 17 C 7.239144 4.809152 4.825284 3.916773 4.665043 18 C 6.686320 4.391014 4.275041 3.672862 4.350978 19 C 10.358234 8.947786 8.922500 8.919791 9.277914 20 C 7.391535 5.362243 5.284937 4.937166 5.489362 21 C 8.368366 6.395478 6.522000 6.142985 6.775335 22 C 9.240761 7.469374 7.586138 7.340203 7.892881 23 C 9.242101 7.658079 7.620213 7.538620 7.942888 24 C 8.367431 6.821711 6.596256 6.599920 6.886133 25 C 7.399760 5.630736 5.345145 5.240330 5.575278 26 C 3.313105 2.515593 1.525463 2.537325 2.998019 27 C 3.738593 3.583922 2.536354 3.621037 3.662677 28 C 4.396242 4.719030 3.806062 4.763665 4.651958 29 C 4.696309 5.076518 4.348396 5.118543 5.091931 30 C 4.359226 4.386266 3.844258 4.417089 4.634288 31 C 3.669145 3.103768 2.557283 3.122678 3.614989 32 H 3.131435 4.463971 5.221958 6.637854 7.638961 33 H 1.080374 2.860666 3.597865 4.874960 5.922383 34 H 4.401357 2.663901 1.930570 2.482075 3.077270 35 H 4.910096 2.738191 2.163839 1.091726 2.153322 36 H 8.162057 5.770290 5.884816 4.952561 5.661564 37 H 8.608919 6.547682 6.810655 6.305297 7.047605 38 H 10.072622 8.327338 8.545155 8.269038 8.869973 39 H 8.617394 7.278246 6.938213 7.076303 7.229220 40 H 6.859549 5.149671 4.633982 4.619269 4.804807 41 H 4.034295 3.830414 2.733403 3.865114 3.816602 42 H 5.526345 6.123468 5.431204 6.168422 6.054750 43 H 4.999830 5.062609 4.689741 5.088638 5.345061 44 H 2.720414 1.089663 2.184900 2.813172 4.225215 45 H 3.297675 1.089281 2.176740 2.737670 4.183382 46 H 6.079505 4.222576 2.784015 2.169331 1.091277 47 H 6.848213 4.710781 3.511999 2.171237 1.091848 48 H 5.883976 4.244498 2.834323 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737621 6.605467 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717578 3.027149 2.500937 3.716518 1.399110 22 C 5.973065 4.402213 3.771734 2.451992 2.418991 23 C 6.320152 5.196350 4.265720 1.433977 2.792218 24 C 5.542388 4.933602 3.763193 2.452139 2.418940 25 C 4.161016 3.753896 2.487154 3.717392 1.398328 26 C 3.869692 6.254451 5.761963 10.288617 6.767448 27 C 4.877324 7.243319 6.561829 10.530615 7.377980 28 C 6.126865 8.530674 7.910493 11.866267 8.755303 29 C 6.576015 8.989324 8.553993 12.910301 9.549338 30 C 5.870132 8.219033 7.962918 12.723020 9.093147 31 C 4.531431 6.861583 6.611899 11.479367 7.764591 32 H 6.785368 7.984029 7.082167 8.879664 7.163111 33 H 5.739886 7.647404 7.230504 11.273948 8.085404 34 H 2.440856 4.190193 3.175592 7.094738 3.780943 35 H 2.120347 4.267093 4.331987 9.797987 5.703132 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820243 2.742043 2.723898 4.581619 2.158302 38 H 6.858816 5.066171 4.644152 2.672938 3.401456 39 H 6.184474 5.870674 4.631904 2.673274 3.401496 40 H 3.784518 4.022149 2.686834 4.590174 2.148067 41 H 4.899784 7.145639 6.290695 9.775350 6.920509 42 H 7.639176 10.054596 9.629524 13.928274 10.619142 43 H 6.510893 8.775346 8.659501 13.611564 9.864694 44 H 3.387655 5.160719 5.010501 9.858955 6.122994 45 H 2.569503 3.956033 3.547166 8.105971 4.479180 46 H 2.769338 4.791534 4.198232 8.597375 5.102199 47 H 2.685143 4.464775 4.392178 9.447880 5.588096 48 H 3.436932 5.698770 5.407216 10.257770 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031922 9.070951 9.025997 7.925385 6.718714 27 C 8.702519 9.609469 9.366226 8.152178 7.069804 28 C 10.082623 10.990889 10.725153 9.490157 8.430833 29 C 10.839165 11.846386 11.706891 10.527279 9.387427 30 C 10.316648 11.422770 11.445321 10.360649 9.133121 31 C 8.963118 10.092008 10.174029 9.140607 7.882441 32 H 7.931249 8.369749 8.092879 7.334932 6.839215 33 H 9.088220 10.046317 10.106815 9.216459 8.167985 34 H 5.105321 5.995982 5.839454 4.726932 3.539291 35 H 6.797054 8.065465 8.393868 7.543037 6.170825 36 H 2.929233 4.246294 5.260325 5.271258 4.275212 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263962 9.056667 8.681813 7.414857 6.433381 42 H 11.915883 12.912366 12.744491 11.544453 10.426051 43 H 11.040890 12.199093 12.305221 11.267228 10.007211 44 H 7.076910 8.229127 8.540077 7.772044 6.543537 45 H 5.409939 6.503149 6.798044 6.086305 4.904946 46 H 6.455318 7.445006 7.325323 6.172274 4.940624 47 H 6.782550 7.941409 8.097180 7.135591 5.821554 48 H 7.837348 8.942418 8.944945 7.838007 6.554869 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626641 5.613884 6.430977 7.190903 7.201819 33 H 3.165184 3.687970 4.092622 4.082437 3.605933 34 H 3.200441 3.617293 4.999641 5.880572 5.636136 35 H 2.762624 4.037351 4.989102 5.046186 4.094156 36 H 7.308990 8.318969 9.601095 10.029728 9.215612 37 H 8.331600 9.142669 10.508533 11.151154 10.504482 38 H 10.046245 10.630511 12.013679 12.839142 12.369042 39 H 8.149370 8.192215 9.477671 10.607369 10.582115 40 H 5.905107 6.139559 7.478537 8.484825 8.322960 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739795 3.987829 4.920181 4.975283 4.040013 45 H 3.460993 4.488565 5.708034 6.129143 5.423378 46 H 3.319647 3.649087 4.727912 5.433666 5.217477 47 H 4.007904 4.724306 5.633944 5.957160 5.405171 48 H 2.671986 3.194757 3.927424 4.236658 3.850515 31 32 33 34 35 31 C 0.000000 32 H 6.467269 0.000000 33 H 3.108952 4.161364 0.000000 34 H 4.434619 5.022923 4.980545 0.000000 35 H 2.827856 7.126656 4.780458 3.484033 0.000000 36 H 7.860835 8.794877 8.574612 5.230829 5.211450 37 H 9.129051 8.392357 9.261750 5.633111 6.806453 38 H 11.022859 9.122420 10.880912 7.018189 8.931571 39 H 9.437872 7.381496 9.493034 5.012927 8.081821 40 H 7.130841 6.478688 7.590263 2.756965 5.632917 41 H 3.363411 5.279535 4.250976 3.182695 4.521242 42 H 3.383811 7.969332 4.846786 6.933346 6.052369 43 H 2.132492 7.987634 4.103461 6.554138 4.562654 44 H 2.799889 5.158748 2.678223 3.644681 2.561449 45 H 4.098894 4.602181 3.784175 2.559232 3.028733 46 H 4.242277 7.414808 6.258640 2.653978 3.060111 47 H 4.428920 8.595976 6.840327 3.882232 2.514208 48 H 3.069605 7.888029 5.750206 3.754946 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316999 0.000000 38 H 4.708606 2.455996 0.000000 39 H 6.282674 4.951682 4.298159 0.000000 40 H 4.744350 4.292281 4.950942 2.470237 0.000000 41 H 8.221588 8.815386 10.100070 7.352263 5.457173 42 H 11.090998 12.233412 13.910310 11.583538 9.503194 43 H 9.723059 11.144905 13.113492 11.541530 9.239434 44 H 6.056378 7.087464 9.032984 8.286910 6.107822 45 H 4.864499 5.513133 7.318995 6.656183 4.598713 46 H 5.799096 6.885525 8.468988 6.399530 4.061843 47 H 5.351748 6.962999 8.869544 7.555272 5.164306 48 H 6.691936 8.110882 9.929653 8.105657 5.719868 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478590 5.974384 4.513721 0.000000 45 H 4.571399 7.186901 6.069416 1.770147 0.000000 46 H 3.490850 6.387399 6.050849 4.763310 4.411458 47 H 4.893557 6.870288 5.983384 4.909283 4.829054 48 H 3.557915 5.131734 4.545117 4.417895 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299191 0.0724516 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4535018706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000007 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2744. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3244 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2744. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2210 1158. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000036 0.000000718 0.000000219 2 9 0.000000360 0.000001098 0.000000632 3 9 -0.000000362 0.000000410 -0.000000066 4 8 -0.000000106 -0.000000063 -0.000000131 5 7 0.000000659 -0.000000167 0.000000334 6 7 0.000000822 -0.000000564 0.000000379 7 7 0.000001002 -0.000000582 0.000000406 8 7 -0.000000198 0.000000034 -0.000000146 9 7 -0.000000526 -0.000002078 -0.000001162 10 6 0.000000849 -0.000000764 0.000000262 11 6 0.000000928 0.000000048 0.000000542 12 6 0.000000487 0.000000088 0.000000324 13 6 -0.000000018 0.000000341 0.000000186 14 6 -0.000000135 0.000000637 0.000000201 15 6 -0.000000622 0.000000800 -0.000000081 16 6 -0.000000263 0.000000490 -0.000000007 17 6 0.000000011 0.000000273 0.000000006 18 6 -0.000000243 -0.000000134 0.000000068 19 6 -0.000000260 -0.000001841 -0.000000819 20 6 -0.000000233 -0.000000481 -0.000000397 21 6 -0.000000081 -0.000000670 -0.000000352 22 6 -0.000000200 -0.000001063 -0.000000511 23 6 -0.000000461 -0.000001286 -0.000000784 24 6 -0.000000515 -0.000001148 -0.000000877 25 6 -0.000000413 -0.000000776 -0.000000528 26 6 0.000000008 0.000000564 0.000000239 27 6 -0.000000143 0.000000372 0.000000061 28 6 -0.000000160 0.000000584 0.000000086 29 6 -0.000000056 0.000000968 0.000000351 30 6 0.000000157 0.000001118 0.000000548 31 6 0.000000153 0.000000946 0.000000462 32 1 0.000000979 -0.000001127 0.000000197 33 1 0.000000925 0.000000217 0.000000691 34 1 -0.000000161 -0.000000119 -0.000000148 35 1 -0.000000008 0.000000930 0.000000369 36 1 -0.000000032 0.000000232 0.000000068 37 1 0.000000053 -0.000000479 -0.000000150 38 1 -0.000000047 -0.000001212 -0.000000510 39 1 -0.000000640 -0.000001381 -0.000000932 40 1 -0.000000531 -0.000000641 -0.000000586 41 1 -0.000000276 0.000000089 -0.000000134 42 1 -0.000000045 0.000001100 0.000000400 43 1 0.000000277 0.000001411 0.000000732 44 1 0.000000652 0.000000468 0.000000581 45 1 0.000000510 0.000000043 0.000000339 46 1 -0.000000757 0.000000556 -0.000000274 47 1 -0.000000746 0.000001036 -0.000000076 48 1 -0.000000628 0.000001003 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000615 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 0.000000049 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 49 DE= 1.82D-12 DEPred=-2.07D-11 R=-8.77D-02 Trust test=-8.77D-02 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00231 0.00294 0.00322 0.00403 0.00604 Eigenvalues --- 0.00853 0.00995 0.01361 0.01522 0.01654 Eigenvalues --- 0.01820 0.01912 0.02047 0.02119 0.02125 Eigenvalues --- 0.02176 0.02189 0.02218 0.02222 0.02232 Eigenvalues --- 0.02238 0.02239 0.02262 0.02264 0.02275 Eigenvalues --- 0.02293 0.02298 0.02304 0.02341 0.02437 Eigenvalues --- 0.02506 0.02576 0.02774 0.03220 0.04353 Eigenvalues --- 0.04658 0.04945 0.05180 0.05415 0.05528 Eigenvalues --- 0.05612 0.05995 0.06740 0.06787 0.07085 Eigenvalues --- 0.07353 0.08418 0.08557 0.09540 0.12657 Eigenvalues --- 0.15106 0.15606 0.15837 0.15959 0.15993 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16019 0.16089 0.16259 0.17288 0.17348 Eigenvalues --- 0.18752 0.19300 0.21148 0.22022 0.22126 Eigenvalues --- 0.22682 0.23044 0.23243 0.23391 0.23710 Eigenvalues --- 0.24140 0.24548 0.24854 0.24939 0.24997 Eigenvalues --- 0.25151 0.25232 0.25732 0.25898 0.26533 Eigenvalues --- 0.27540 0.29263 0.29538 0.30209 0.30826 Eigenvalues --- 0.32472 0.33036 0.34005 0.34523 0.34659 Eigenvalues --- 0.34709 0.34841 0.34945 0.35138 0.35486 Eigenvalues --- 0.35533 0.35570 0.35596 0.35610 0.35668 Eigenvalues --- 0.35862 0.35935 0.36036 0.36290 0.36436 Eigenvalues --- 0.38633 0.40457 0.40579 0.42441 0.42759 Eigenvalues --- 0.43353 0.43708 0.45852 0.46097 0.46955 Eigenvalues --- 0.46982 0.47215 0.47302 0.47523 0.47922 Eigenvalues --- 0.48310 0.48654 0.49784 0.51444 0.52053 Eigenvalues --- 0.52658 0.53288 0.54005 0.55792 0.60030 Eigenvalues --- 0.64994 0.66929 1.30471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.58256034D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30665580D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 -0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 0.00000 0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 -0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 0.00000 0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 -0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.89735 -0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 -0.00000 0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 0.00000 0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86985 -0.00000 0.00000 0.00000 0.00000 1.86985 A24 1.91186 -0.00000 0.00000 -0.00000 -0.00000 1.91185 A25 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A26 1.92793 0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 0.00000 0.00000 -0.00000 -0.00000 1.94766 A28 1.93272 -0.00000 0.00000 -0.00000 -0.00000 1.93272 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90145 -0.00000 0.00000 0.00000 0.00000 1.90145 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92382 -0.00000 0.00000 0.00000 0.00000 1.92382 A34 1.92587 0.00000 0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A37 1.89557 -0.00000 0.00000 -0.00000 -0.00000 1.89557 A38 1.88809 -0.00000 0.00000 0.00000 0.00000 1.88809 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98331 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0.00061 D121 3.13817 0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.214713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978038 7.926460 6.673603 2 9 0 -1.989424 10.819141 2.821693 3 9 0 2.367598 9.376305 -0.054877 4 8 0 1.084490 8.418457 4.469845 5 7 0 1.125847 11.197426 5.089307 6 7 0 2.143071 10.918446 5.935869 7 7 0 2.702388 12.622742 4.566935 8 7 0 -0.492321 7.381516 6.489972 9 7 0 3.769258 4.254670 11.990158 10 6 0 3.060249 11.796414 5.583952 11 6 0 1.480518 12.212811 4.284069 12 6 0 -0.101849 10.427949 5.115856 13 6 0 -0.055090 9.191360 4.179646 14 6 0 -1.351162 8.339207 4.373840 15 6 0 -1.368847 7.117851 3.443966 16 6 0 -1.478307 7.879553 5.803318 17 6 0 -2.193829 7.228738 8.034152 18 6 0 -0.874516 7.012776 7.765491 19 6 0 2.985373 4.722501 11.278659 20 6 0 0.121033 6.429866 8.682279 21 6 0 -0.114451 6.371421 10.060191 22 6 0 0.818222 5.810098 10.914170 23 6 0 2.013886 5.301873 10.397278 24 6 0 2.264409 5.361891 9.023803 25 6 0 1.322488 5.922392 8.178001 26 6 0 0.069759 9.649392 2.729937 27 6 0 1.178936 9.295029 1.966160 28 6 0 1.283355 9.734484 0.658327 29 6 0 0.320503 10.524932 0.057867 30 6 0 -0.791304 10.885704 0.808369 31 6 0 -0.893042 10.445726 2.114677 32 1 0 4.018696 11.847783 6.081372 33 1 0 0.825683 12.618025 3.526307 34 1 0 0.912960 7.973633 5.322940 35 1 0 -2.207699 8.974675 4.140619 36 1 0 -2.744090 7.002971 8.934770 37 1 0 -1.027530 6.782224 10.475298 38 1 0 0.628892 5.770895 11.980422 39 1 0 3.191682 4.967687 8.624659 40 1 0 1.511257 5.963572 7.112554 41 1 0 1.953998 8.677641 2.398875 42 1 0 0.440851 10.847476 -0.969072 43 1 0 -1.579815 11.502628 0.394554 44 1 0 -0.929738 11.081074 4.841280 45 1 0 -0.240101 10.104675 6.146833 46 1 0 -0.486667 6.499189 3.616887 47 1 0 -2.259783 6.513947 3.627446 48 1 0 -1.377157 7.427777 2.397709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917537 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647875 4.234222 4.799682 0.000000 5 N 5.481887 3.871703 5.596521 2.847475 0.000000 6 N 5.976787 5.175468 6.190125 3.085412 1.352495 7 N 7.665530 5.320897 5.657967 4.505889 2.188579 8 N 2.551367 5.245460 7.415751 2.764506 4.375100 9 N 9.342045 12.661574 13.163535 9.005566 10.139588 10 C 7.254294 5.838179 6.175199 4.068838 2.084555 11 C 6.630340 4.015142 5.259195 3.819486 1.343580 12 C 4.117826 2.996524 5.825856 2.421320 1.449150 13 C 4.045172 2.869730 4.882091 1.407210 2.499279 14 C 2.847103 2.994429 5.875226 2.438832 3.849271 15 C 3.697824 3.804193 5.594957 2.960214 5.057033 16 C 1.734586 4.218115 7.165871 2.938792 4.277816 17 C 1.718398 6.332653 9.531582 4.986691 5.953390 18 C 2.540047 6.338183 8.789523 4.083494 5.354877 19 C 8.187439 11.551532 12.267378 7.977054 9.148256 20 C 3.984823 7.620120 9.490335 4.756821 6.053820 21 C 4.699708 8.700206 10.839949 6.072872 7.038349 22 C 6.072312 9.922780 11.637800 6.957281 7.940212 23 C 6.758218 10.190987 11.223798 6.761015 7.982526 24 C 6.291557 9.292084 9.927164 5.610110 7.129520 25 C 4.977351 7.977277 8.988996 4.476316 6.115937 26 C 5.273525 2.370014 3.620750 2.360543 3.013031 27 C 6.427553 3.618475 2.346085 2.654381 3.657318 28 C 7.590255 4.070346 1.346305 4.037220 4.668896 29 C 7.835841 3.614009 2.350033 4.948380 5.139670 30 C 6.923865 2.343800 3.605848 4.797116 4.700965 31 C 5.610501 1.356969 4.059853 3.683378 3.672791 32 H 8.042499 6.912388 6.818202 4.792375 3.126616 33 H 6.810620 3.414278 5.070614 4.312031 2.133346 34 H 4.119026 4.772524 5.744943 0.977273 3.239252 35 H 2.847488 2.277995 6.220678 3.355038 4.117421 36 H 2.453658 7.245853 10.610176 6.049561 6.881676 37 H 4.423419 8.706296 11.364010 6.572925 7.289715 38 H 6.768953 10.780662 12.683473 7.976585 8.785310 39 H 7.115223 9.734361 9.769819 5.797461 7.454934 40 H 4.919286 7.364971 7.984493 3.632148 5.624527 41 H 6.569821 4.507258 2.584588 2.261004 3.778038 42 H 8.867447 4.502992 2.590840 5.991346 6.107015 43 H 7.360059 2.554592 4.506142 5.763561 5.427197 44 H 4.183841 2.295708 6.144186 3.359257 2.073761 45 H 3.538136 3.824545 6.766966 2.722161 2.044084 46 H 4.193750 4.642477 5.468682 2.622911 5.180893 47 H 3.433680 4.388282 6.570026 3.939664 5.961082 48 H 4.592905 3.472172 4.882123 3.366735 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445469 6.432316 0.000000 9 N 9.149034 11.236862 7.628255 0.000000 10 C 1.317531 1.358383 5.738723 9.920689 0.000000 11 C 2.200636 1.319478 5.665644 11.311682 2.087734 12 C 2.439810 3.603078 3.364732 10.017529 3.477164 13 C 3.301372 4.419056 2.967206 10.000033 4.296942 14 C 4.615417 5.900612 2.476448 10.045420 5.733864 15 C 5.743489 6.938288 3.180561 10.374745 6.788621 16 C 4.729357 6.442414 1.300655 8.885591 5.999034 17 C 6.068397 8.067826 2.302817 7.749418 7.380547 18 C 5.263802 7.382189 1.381662 6.857084 6.566938 19 C 8.224635 10.370204 6.488161 1.157399 9.081604 20 C 5.637265 7.870906 2.467398 5.383594 6.858459 21 C 6.540786 8.785753 3.729550 4.825827 7.716604 22 C 7.254925 9.499978 4.874464 3.505100 8.323093 23 C 7.174034 9.384138 5.086554 2.591377 8.151199 24 C 6.358095 8.530853 4.254262 3.505678 7.339551 25 C 5.537244 7.735542 2.876111 4.827062 6.652295 26 C 4.023322 4.375626 4.426857 11.337593 4.658125 27 C 4.395865 4.489834 5.188401 11.515013 4.783793 28 C 5.476617 5.062896 6.534337 12.830373 5.627672 29 C 6.166645 5.514153 7.205118 13.913651 6.297657 30 C 5.907866 5.417565 6.682016 13.776856 6.202423 31 C 4.903362 4.866219 5.356601 12.553540 5.430353 32 H 2.098287 2.150987 6.361114 9.624518 1.081058 33 H 3.229561 2.145914 6.159665 12.257533 3.146781 34 H 3.249736 5.038632 1.920255 8.151130 4.392338 35 H 5.092187 6.131809 3.316645 10.936989 6.147901 36 H 6.943248 8.962362 3.345265 7.701445 8.239868 37 H 6.911401 9.106738 4.065516 5.629610 8.110320 38 H 8.082490 10.305676 5.830631 3.487252 9.117740 39 H 6.613676 8.677811 4.894419 3.488348 7.476275 40 H 5.131721 7.227968 2.532291 5.640030 6.225596 41 H 4.191334 4.563375 4.939787 10.716835 4.592956 42 H 7.112018 6.238068 8.277743 14.915932 7.120663 43 H 6.701293 6.082819 7.437764 14.683444 6.967522 44 H 3.265996 3.955293 4.073849 10.944716 4.121076 45 H 2.527100 4.182700 2.756258 9.189231 3.751149 46 H 5.641191 6.969258 3.005519 9.657248 6.671622 47 H 6.641803 7.926106 3.474285 10.554082 7.748232 48 H 6.090595 6.952401 4.187086 11.338840 6.994833 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390894 1.551717 0.000000 14 C 4.799092 2.544448 1.563227 0.000000 15 C 5.897735 3.918833 2.562542 1.535151 0.000000 16 C 5.462590 2.976838 2.526399 1.506936 2.481675 17 C 7.239126 4.809136 4.825277 3.916773 4.665051 18 C 6.686318 4.391012 4.275040 3.672861 4.350974 19 C 10.358264 8.947805 8.922505 8.919789 9.277896 20 C 7.391543 5.362250 5.284939 4.937165 5.489353 21 C 8.368354 6.395469 6.521992 6.142982 6.775330 22 C 9.240758 7.469372 7.586133 7.340200 7.892872 23 C 9.242125 7.658095 7.620218 7.538618 7.942871 24 C 8.367477 6.821742 6.596269 6.599918 6.886111 25 C 7.399801 5.630765 5.345158 5.240329 5.575257 26 C 3.313108 2.515593 1.525463 2.537325 2.998021 27 C 3.738597 3.583922 2.536354 3.621038 3.662679 28 C 4.396247 4.719030 3.806062 4.763666 4.651959 29 C 4.696313 5.076518 4.348396 5.118543 5.091932 30 C 4.359230 4.386266 3.844258 4.417088 4.634290 31 C 3.669147 3.103769 2.557283 3.122677 3.614990 32 H 3.131435 4.463971 5.221961 6.637857 7.638965 33 H 1.080374 2.860666 3.597866 4.874961 5.922386 34 H 4.401365 2.663905 1.930570 2.482073 3.077263 35 H 4.910097 2.738192 2.163839 1.091726 2.153322 36 H 8.162033 5.770271 5.884808 4.952561 5.661574 37 H 8.608885 6.547657 6.810639 6.305293 7.047607 38 H 10.072606 8.327328 8.545145 8.269035 8.869968 39 H 8.617461 7.278290 6.938234 7.076302 7.229192 40 H 6.859612 5.149717 4.634006 4.619269 4.804779 41 H 4.034299 3.830414 2.733403 3.865115 3.816603 42 H 5.526349 6.123469 5.431204 6.168422 6.054751 43 H 4.999833 5.062609 4.689741 5.088637 5.345062 44 H 2.720414 1.089663 2.184900 2.813171 4.225215 45 H 3.297675 1.089281 2.176740 2.737670 4.183381 46 H 6.079509 4.222576 2.784016 2.169331 1.091277 47 H 6.848216 4.710781 3.511999 2.171237 1.091848 48 H 5.883979 4.244498 2.834323 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737621 6.605466 5.699689 0.000000 20 C 3.598319 2.533151 1.473569 4.226195 0.000000 21 C 4.717577 3.027151 2.500937 3.716518 1.399110 22 C 5.973065 4.402215 3.771734 2.451992 2.418991 23 C 6.320152 5.196349 4.265720 1.433977 2.792218 24 C 5.542389 4.933600 3.763193 2.452139 2.418940 25 C 4.161016 3.753894 2.487153 3.717392 1.398328 26 C 3.869691 6.254446 5.761962 10.288620 6.767449 27 C 4.877324 7.243316 6.561828 10.530616 7.377979 28 C 6.126865 8.530672 7.910491 11.866267 8.755302 29 C 6.576014 8.989321 8.553992 12.910303 9.549338 30 C 5.870130 8.219028 7.962916 12.723024 9.093147 31 C 4.531429 6.861578 6.611898 11.479372 7.764592 32 H 6.785367 7.984009 7.082166 8.879707 7.163122 33 H 5.739883 7.647387 7.230502 11.273975 8.085412 34 H 2.440855 4.190188 3.175590 7.094741 3.780943 35 H 2.120347 4.267093 4.331988 9.797989 5.703133 36 H 3.489498 1.079292 2.205134 6.597053 2.932769 37 H 4.820241 2.742047 2.723898 4.581620 2.158302 38 H 6.858815 5.066173 4.644152 2.672938 3.401456 39 H 6.184475 5.870671 4.631903 2.673274 3.401496 40 H 3.784518 4.022145 2.686833 4.590175 2.148067 41 H 4.899785 7.145638 6.290694 9.775348 6.920508 42 H 7.639175 10.054593 9.629522 13.928274 10.619141 43 H 6.510891 8.775341 8.659499 13.611569 9.864694 44 H 3.387651 5.160702 5.010499 9.858975 6.123000 45 H 2.569499 3.956013 3.547165 8.105993 4.479189 46 H 2.769338 4.791541 4.198227 8.597350 5.102186 47 H 2.685145 4.464788 4.392176 9.447857 5.588086 48 H 3.436933 5.698777 5.407213 10.257751 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031915 9.070945 9.026000 7.925396 6.718725 27 C 8.702509 9.609461 9.366226 8.152187 7.069813 28 C 10.082614 10.990881 10.725152 9.490165 8.430841 29 C 10.839157 11.846379 11.706892 10.527287 9.387435 30 C 10.316642 11.422765 11.445324 10.360659 9.133130 31 C 8.963111 10.092005 10.174033 9.140618 7.882451 32 H 7.931232 8.369744 8.092913 7.335000 6.839273 33 H 9.088209 10.046314 10.106836 9.216499 8.168021 34 H 5.105311 5.995975 5.839456 4.726944 3.539305 35 H 6.797054 8.065465 8.393869 7.543039 6.170827 36 H 2.929237 4.246297 5.260324 5.271255 4.275209 37 H 1.083876 2.131769 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263951 9.056657 8.681811 7.414865 6.433389 42 H 11.915875 12.912359 12.744491 11.544460 10.426058 43 H 11.040884 12.199090 12.305224 11.267238 10.007220 44 H 7.076903 8.229127 8.540094 7.772073 6.543564 45 H 5.409930 6.503149 6.798062 6.086339 4.904979 46 H 6.455310 7.444992 7.325300 6.172244 4.940597 47 H 6.782549 7.941402 8.097160 7.135560 5.821525 48 H 7.837343 8.942409 8.944929 7.837985 6.554849 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713582 2.389442 1.382162 32 H 5.626645 5.613890 6.430983 7.190909 7.201823 33 H 3.165186 3.687973 4.092626 4.082441 3.605936 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762623 4.037350 4.989100 5.046184 4.094154 36 H 7.308984 8.318966 9.601093 10.029724 9.215606 37 H 8.331585 9.142653 10.508518 11.151140 10.504469 38 H 10.046235 10.630499 12.013667 12.839131 12.369034 39 H 8.149387 8.192231 9.477685 10.607383 10.582131 40 H 5.905127 6.139578 7.478554 8.484840 8.322976 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739796 3.987829 4.920182 4.975283 4.040014 45 H 3.460993 4.488565 5.708034 6.129143 5.423378 46 H 3.319649 3.649090 4.727916 5.433669 5.217479 47 H 4.007905 4.724307 5.633946 5.957161 5.405171 48 H 2.671987 3.194757 3.927425 4.236659 3.850517 31 32 33 34 35 31 C 0.000000 32 H 6.467272 0.000000 33 H 3.108955 4.161364 0.000000 34 H 4.434619 5.022933 4.980550 0.000000 35 H 2.827854 7.126658 4.780458 3.484032 0.000000 36 H 7.860828 8.794848 8.574589 5.230824 5.211451 37 H 9.129037 8.392310 9.261719 5.633094 6.806452 38 H 11.022852 9.122397 10.880899 7.018177 8.931571 39 H 9.437889 7.381598 9.493093 5.012947 8.081824 40 H 7.130859 6.478776 7.590318 2.756996 5.632919 41 H 3.363411 5.279541 4.250979 3.182694 4.521242 42 H 3.383811 7.969338 4.846790 6.933345 6.052367 43 H 2.132492 7.987638 4.103464 6.554138 4.562651 44 H 2.799890 5.158747 2.678223 3.644684 2.561450 45 H 4.098894 4.602180 3.784174 2.559237 3.028735 46 H 4.242279 7.414812 6.258643 2.653970 3.060111 47 H 4.428920 8.595979 6.840328 3.882226 2.514208 48 H 3.069607 7.888032 5.750209 3.754939 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.317009 0.000000 38 H 4.708611 2.455997 0.000000 39 H 6.282670 4.951683 4.298160 0.000000 40 H 4.744344 4.292281 4.950942 2.470238 0.000000 41 H 8.221586 8.815368 10.100055 7.352279 5.457194 42 H 11.090995 12.233397 13.910299 11.583551 9.503208 43 H 9.723052 11.144892 13.113485 11.541546 9.239448 44 H 6.056357 7.087441 9.032977 8.286951 6.107862 45 H 4.864476 5.513106 7.318986 6.656231 4.598762 46 H 5.799106 6.885524 8.468978 6.399494 4.061806 47 H 5.351766 6.963009 8.869542 7.555232 5.164265 48 H 6.691946 8.110883 9.929646 8.105630 5.719842 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478590 5.974385 4.513722 0.000000 45 H 4.571399 7.186901 6.069417 1.770147 0.000000 46 H 3.490853 6.387403 6.050852 4.763310 4.411457 47 H 4.893558 6.870289 5.983384 4.909283 4.829053 48 H 3.557915 5.131735 4.545119 4.417896 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299191 0.0724514 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4532244545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000008 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2210 1158. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000389 0.000000691 0.000000277 2 9 0.000000383 0.000001142 0.000000625 3 9 -0.000000245 0.000000354 -0.000000160 4 8 -0.000000047 -0.000000069 -0.000000127 5 7 0.000000635 0.000000067 0.000000462 6 7 0.000000594 -0.000000493 0.000000219 7 7 0.000001156 -0.000000223 0.000000585 8 7 -0.000000372 0.000000277 -0.000000093 9 7 -0.000000412 -0.000002093 -0.000001058 10 6 0.000001032 -0.000001004 0.000000119 11 6 0.000000686 -0.000000590 0.000000537 12 6 0.000000651 0.000000207 0.000000350 13 6 -0.000000173 0.000000438 0.000000119 14 6 -0.000000116 0.000000781 0.000000050 15 6 -0.000000639 0.000000804 -0.000000058 16 6 0.000000436 0.000000201 0.000000360 17 6 -0.000000106 0.000000129 -0.000000015 18 6 -0.000000034 -0.000000005 -0.000000357 19 6 -0.000000652 -0.000001648 -0.000001174 20 6 -0.000000271 -0.000000518 -0.000000345 21 6 -0.000000113 -0.000000765 -0.000000329 22 6 -0.000000069 -0.000001220 -0.000000600 23 6 -0.000000269 -0.000001361 -0.000000651 24 6 -0.000000475 -0.000001074 -0.000000616 25 6 -0.000000408 -0.000000702 -0.000000555 26 6 0.000000111 0.000000501 0.000000209 27 6 -0.000000157 0.000000367 0.000000022 28 6 -0.000000419 0.000000636 0.000000316 29 6 0.000000072 0.000000923 0.000000300 30 6 0.000000175 0.000001149 0.000000506 31 6 0.000000132 0.000000910 0.000000559 32 1 0.000001014 -0.000001130 0.000000178 33 1 0.000000934 0.000000278 0.000000679 34 1 -0.000000178 -0.000000170 -0.000000110 35 1 -0.000000044 0.000000953 0.000000367 36 1 -0.000000083 0.000000204 0.000000068 37 1 0.000000006 -0.000000589 -0.000000162 38 1 -0.000000115 -0.000001297 -0.000000537 39 1 -0.000000613 -0.000001239 -0.000000928 40 1 -0.000000487 -0.000000535 -0.000000561 41 1 -0.000000311 0.000000088 -0.000000173 42 1 -0.000000060 0.000001107 0.000000404 43 1 0.000000269 0.000001448 0.000000734 44 1 0.000000629 0.000000455 0.000000578 45 1 0.000000497 0.000000024 0.000000321 46 1 -0.000000753 0.000000557 -0.000000259 47 1 -0.000000763 0.000001025 -0.000000069 48 1 -0.000000635 0.000001006 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002093 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000865 RMS 0.000000167 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 50 DE= 5.91D-12 DEPred=-1.21D-11 R=-4.87D-01 Trust test=-4.87D-01 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00167 0.00261 0.00304 0.00414 0.00824 Eigenvalues --- 0.00882 0.01081 0.01332 0.01647 0.01704 Eigenvalues --- 0.01833 0.01908 0.02051 0.02124 0.02127 Eigenvalues --- 0.02177 0.02190 0.02218 0.02223 0.02234 Eigenvalues --- 0.02239 0.02244 0.02261 0.02264 0.02274 Eigenvalues --- 0.02294 0.02299 0.02330 0.02409 0.02447 Eigenvalues --- 0.02489 0.02534 0.02744 0.03224 0.04374 Eigenvalues --- 0.04684 0.05166 0.05215 0.05480 0.05538 Eigenvalues --- 0.05614 0.06012 0.06740 0.06958 0.07454 Eigenvalues --- 0.07704 0.08463 0.08554 0.09568 0.12711 Eigenvalues --- 0.15363 0.15724 0.15852 0.15960 0.15997 Eigenvalues --- 0.15999 0.16001 0.16003 0.16005 0.16013 Eigenvalues --- 0.16022 0.16103 0.16307 0.17258 0.17571 Eigenvalues --- 0.18857 0.19347 0.21275 0.22025 0.22226 Eigenvalues --- 0.22930 0.23122 0.23432 0.23521 0.23718 Eigenvalues --- 0.24140 0.24547 0.24803 0.24964 0.24995 Eigenvalues --- 0.25121 0.25501 0.25765 0.25930 0.26349 Eigenvalues --- 0.27884 0.29489 0.29521 0.30307 0.31111 Eigenvalues --- 0.32580 0.33010 0.34023 0.34564 0.34658 Eigenvalues --- 0.34711 0.34944 0.35008 0.35135 0.35493 Eigenvalues --- 0.35535 0.35574 0.35596 0.35620 0.35665 Eigenvalues --- 0.35881 0.35937 0.36037 0.36297 0.36447 Eigenvalues --- 0.38798 0.40396 0.40562 0.42459 0.42793 Eigenvalues --- 0.43411 0.43835 0.45980 0.46098 0.46964 Eigenvalues --- 0.47066 0.47263 0.47358 0.47553 0.48107 Eigenvalues --- 0.48384 0.48707 0.50193 0.51480 0.52079 Eigenvalues --- 0.52628 0.53361 0.54000 0.55817 0.60120 Eigenvalues --- 0.65327 0.67025 1.30637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-5.72318206D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66670893D-03 Quartic linear search produced a step of -0.42255. Iteration 1 RMS(Cart)= 0.00003401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 -0.00000 0.00000 3.27789 R2 3.24730 -0.00000 -0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 -0.00000 -0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 -0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 0.00000 0.00000 2.05844 R21 2.95407 -0.00000 -0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 -0.00000 2.84769 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 0.00000 2.78464 R32 2.70982 -0.00000 -0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 -0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 -0.00000 -0.00000 0.00000 0.00000 2.64246 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 0.00000 -0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 -0.00000 -0.00000 0.00000 0.00000 2.64230 R38 2.04778 -0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64075 -0.00000 -0.00000 0.00000 0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 0.00000 -0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 -0.00000 -0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 0.00000 -0.00000 0.00000 0.00000 1.86281 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 0.00000 -0.00000 0.00000 0.00000 2.25997 A6 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 -0.00000 0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 -0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 0.00000 -0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 -0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 -0.00000 -0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 0.00000 -0.00000 0.00000 0.00000 1.92679 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 -0.00000 0.00000 -0.00000 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-3.14105 D119 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 D121 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.189902D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978023 7.926520 6.673629 2 9 0 -1.989426 10.819138 2.821684 3 9 0 2.367600 9.376286 -0.054872 4 8 0 1.084498 8.418482 4.469859 5 7 0 1.125839 11.197456 5.089291 6 7 0 2.143072 10.918488 5.935846 7 7 0 2.702369 12.622773 4.566892 8 7 0 -0.492319 7.381520 6.489981 9 7 0 3.769235 4.254598 11.990142 10 6 0 3.060244 11.796453 5.583910 11 6 0 1.480498 12.212835 4.284041 12 6 0 -0.101851 10.427970 5.115854 13 6 0 -0.055087 9.191375 4.179653 14 6 0 -1.351153 8.339213 4.373850 15 6 0 -1.368815 7.117842 3.443995 16 6 0 -1.478299 7.879577 5.803333 17 6 0 -2.193821 7.228782 8.034172 18 6 0 -0.874514 7.012791 7.765503 19 6 0 2.985354 4.722443 11.278648 20 6 0 0.121029 6.429861 8.682286 21 6 0 -0.114467 6.371377 10.060194 22 6 0 0.818199 5.810035 10.914167 23 6 0 2.013873 5.301833 10.397273 24 6 0 2.264409 5.361891 9.023802 25 6 0 1.322493 5.922407 8.178006 26 6 0 0.069762 9.649396 2.729940 27 6 0 1.178939 9.295028 1.966166 28 6 0 1.283356 9.734470 0.658329 29 6 0 0.320502 10.524910 0.057861 30 6 0 -0.791306 10.885686 0.808359 31 6 0 -0.893043 10.445721 2.114672 32 1 0 4.018696 11.847829 6.081320 33 1 0 0.825655 12.618041 3.526283 34 1 0 0.912964 7.973648 5.322948 35 1 0 -2.207696 8.974666 4.140614 36 1 0 -2.744082 7.003028 8.934794 37 1 0 -1.027554 6.782162 10.475303 38 1 0 0.628858 5.770801 11.980415 39 1 0 3.191689 4.967705 8.624657 40 1 0 1.511272 5.963618 7.112562 41 1 0 1.954003 8.677646 2.398887 42 1 0 0.440849 10.847443 -0.969081 43 1 0 -1.579820 11.502603 0.394539 44 1 0 -0.929748 11.081086 4.841280 45 1 0 -0.240094 10.104702 6.146834 46 1 0 -0.486630 6.499192 3.616933 47 1 0 -2.259746 6.513931 3.627475 48 1 0 -1.377119 7.427752 2.397732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917524 0.000000 3 F 8.714943 5.416648 0.000000 4 O 4.647871 4.234223 4.799681 0.000000 5 N 5.481864 3.871697 5.596521 2.847473 0.000000 6 N 5.976772 5.175462 6.190113 3.085405 1.352495 7 N 7.665507 5.320883 5.657954 4.505884 2.188579 8 N 2.551368 5.245470 7.415749 2.764513 4.375127 9 N 9.342046 12.661595 13.163534 9.005576 10.139654 10 C 7.254277 5.838168 6.175178 4.068829 2.084555 11 C 6.630313 4.015128 5.259194 3.819485 1.343580 12 C 4.117800 2.996526 5.825859 2.421317 1.449150 13 C 4.045161 2.869731 4.882091 1.407210 2.499277 14 C 2.847104 2.994435 5.875221 2.438831 3.849272 15 C 3.697843 3.804211 5.594947 2.960204 5.057030 16 C 1.734586 4.218116 7.165867 2.938793 4.277817 17 C 1.718397 6.332651 9.531577 4.986691 5.953389 18 C 2.540048 6.338190 8.789521 4.083498 5.354899 19 C 8.187440 11.551552 12.267377 7.977064 9.148319 20 C 3.984823 7.620133 9.490334 4.756829 6.053860 21 C 4.699707 8.700234 10.839958 6.072890 7.038414 22 C 6.072312 9.922809 11.637809 6.957298 7.940285 23 C 6.758220 10.191006 11.223797 6.761026 7.982584 24 C 6.291560 9.292090 9.927152 5.610110 7.129554 25 C 4.977354 7.977278 8.988983 4.476313 6.115961 26 C 5.273516 2.370015 3.620750 2.360542 3.013026 27 C 6.427546 3.618475 2.346085 2.654380 3.657316 28 C 7.590248 4.070346 1.346305 4.037219 4.668893 29 C 7.835833 3.614009 2.350033 4.948379 5.139666 30 C 6.923856 2.343800 3.605848 4.797116 4.700959 31 C 5.610490 1.356969 4.059852 3.683378 3.672784 32 H 8.042486 6.912377 6.818174 4.792363 3.126617 33 H 6.810589 3.414263 5.070625 4.312034 2.133346 34 H 4.119021 4.772526 5.744938 0.977273 3.239267 35 H 2.847486 2.278003 6.220670 3.355039 4.117431 36 H 2.453657 7.245848 10.610171 6.049560 6.881672 37 H 4.423417 8.706335 11.364029 6.572949 7.289791 38 H 6.768951 10.780699 12.683489 7.976608 8.785395 39 H 7.115226 9.734358 9.769797 5.797453 7.454955 40 H 4.919291 7.364958 7.984467 3.632130 5.624522 41 H 6.569816 4.507258 2.584588 2.261002 3.778038 42 H 8.867440 4.502992 2.590840 5.991345 6.107012 43 H 7.360049 2.554592 4.506142 5.763561 5.427191 44 H 4.183805 2.295713 6.144197 3.359257 2.073762 45 H 3.538113 3.824553 6.766965 2.722155 2.044084 46 H 4.193768 4.642494 5.468679 2.622899 5.180886 47 H 3.433712 4.388300 6.570014 3.939656 5.961082 48 H 4.592924 3.472198 4.882108 3.366722 5.264974 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445502 6.432343 0.000000 9 N 9.149117 11.236957 7.628254 0.000000 10 C 1.317530 1.358384 5.738754 9.920789 0.000000 11 C 2.200636 1.319478 5.665668 11.311758 2.087733 12 C 2.439810 3.603078 3.364751 10.017568 3.477164 13 C 3.301368 4.419051 2.967215 10.000048 4.296936 14 C 4.615419 5.900610 2.476445 10.045415 5.733862 15 C 5.743482 6.938278 3.180536 10.374699 6.788608 16 C 4.729362 6.442413 1.300655 8.885589 5.999037 17 C 6.068405 8.067828 2.302816 7.749420 7.380555 18 C 5.263832 7.382215 1.381662 6.857085 6.566969 19 C 8.224715 10.370292 6.488160 1.157399 9.081699 20 C 5.637318 7.870956 2.467398 5.383594 6.858514 21 C 6.540867 8.785834 3.729555 4.825827 7.716693 22 C 7.255015 9.500073 4.874468 3.505100 8.323196 23 C 7.174109 9.384217 5.086553 2.591376 8.151285 24 C 6.358142 8.530901 4.254257 3.505677 7.339605 25 C 5.537278 7.735574 2.876105 4.827061 6.652332 26 C 4.023312 4.375613 4.426862 11.337605 4.658109 27 C 4.395853 4.489821 5.188402 11.515019 4.783775 28 C 5.476604 5.062881 6.534337 12.830377 5.627651 29 C 6.166634 5.514135 7.205119 13.913659 6.297637 30 C 5.907856 5.417546 6.682020 13.776869 6.202404 31 C 4.903353 4.866202 5.356607 12.553555 5.430338 32 H 2.098286 2.150987 6.361146 9.624634 1.081058 33 H 3.229561 2.145914 6.159684 12.257600 3.146780 34 H 3.249752 5.038646 1.920261 8.151141 4.392351 35 H 5.092198 6.131814 3.316649 10.936994 6.147908 36 H 6.943254 8.962362 3.345266 7.701449 8.239875 37 H 6.911493 9.106832 4.065526 5.629610 8.110421 38 H 8.082595 10.305790 5.830636 3.487253 9.117861 39 H 6.613707 8.677843 4.894411 3.488348 7.476310 40 H 5.131721 7.227966 2.532278 5.640029 6.225596 41 H 4.191324 4.563367 4.939785 10.716837 4.592940 42 H 7.112006 6.238050 8.277743 14.915939 7.120642 43 H 6.701283 6.082800 7.437769 14.683460 6.967504 44 H 3.265997 3.955296 4.073862 10.944753 4.121078 45 H 2.527101 4.182701 2.756282 9.189271 3.751151 46 H 5.641175 6.969245 3.005485 9.657185 6.671603 47 H 6.641799 7.926099 3.474255 10.554023 7.748223 48 H 6.090585 6.952390 4.187064 11.338792 6.994817 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390891 1.551717 0.000000 14 C 4.799090 2.544451 1.563227 0.000000 15 C 5.897730 3.918834 2.562541 1.535151 0.000000 16 C 5.462588 2.976835 2.526398 1.506935 2.481674 17 C 7.239123 4.809129 4.825274 3.916772 4.665048 18 C 6.686338 4.391024 4.275045 3.672859 4.350955 19 C 10.358335 8.947844 8.922520 8.919784 9.277851 20 C 7.391584 5.362275 5.284949 4.937162 5.489322 21 C 8.368422 6.395514 6.522014 6.142986 6.775300 22 C 9.240836 7.469421 7.586156 7.340202 7.892836 23 C 9.242189 7.658130 7.620232 7.538614 7.942830 24 C 8.367514 6.821760 6.596271 6.599908 6.886068 25 C 7.399825 5.630775 5.345157 5.240318 5.575219 26 C 3.313100 2.515594 1.525463 2.537325 2.998023 27 C 3.738593 3.583924 2.536353 3.621034 3.662672 28 C 4.396243 4.719033 3.806062 4.763662 4.651955 29 C 4.696305 5.076522 4.348396 5.118541 5.091935 30 C 4.359218 4.386269 3.844259 4.417089 4.634300 31 C 3.669135 3.103771 2.557283 3.122679 3.615001 32 H 3.131435 4.463971 5.221953 6.637855 7.638949 33 H 1.080374 2.860666 3.597865 4.874960 5.922386 34 H 4.401379 2.663914 1.930572 2.482065 3.077237 35 H 4.910101 2.738205 2.163842 1.091726 2.153322 36 H 8.162026 5.770261 5.884804 4.952560 5.661574 37 H 8.608965 6.547713 6.810669 6.305304 7.047584 38 H 10.072700 8.327386 8.545174 8.269040 8.869932 39 H 8.617484 7.278297 6.938228 7.076287 7.229146 40 H 6.859606 5.149704 4.633989 4.619250 4.804740 41 H 4.034300 3.830415 2.733402 3.865109 3.816590 42 H 5.526342 6.123472 5.431204 6.168420 6.054754 43 H 4.999820 5.062612 4.689741 5.088639 5.345076 44 H 2.720415 1.089663 2.184900 2.813173 4.225221 45 H 3.297675 1.089281 2.176739 2.737677 4.183382 46 H 6.079502 4.222572 2.784014 2.169331 1.091277 47 H 6.848213 4.710784 3.511998 2.171237 1.091848 48 H 5.883975 4.244502 2.834321 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431491 0.000000 18 C 2.228449 1.363601 0.000000 19 C 7.737620 6.605468 5.699689 0.000000 20 C 3.598319 2.533152 1.473569 4.226195 0.000000 21 C 4.717580 3.027147 2.500937 3.716518 1.399110 22 C 5.973067 4.402212 3.771734 2.451992 2.418991 23 C 6.320151 5.196351 4.265720 1.433977 2.792218 24 C 5.542385 4.933605 3.763193 2.452138 2.418940 25 C 4.161012 3.753900 2.487153 3.717392 1.398328 26 C 3.869690 6.254443 5.761965 10.288632 6.767456 27 C 4.877322 7.243312 6.561827 10.530621 7.377982 28 C 6.126862 8.530668 7.910490 11.866271 8.755303 29 C 6.576011 8.989317 8.553992 12.910310 9.549341 30 C 5.870129 8.219024 7.962919 12.723037 9.093154 31 C 4.531428 6.861574 6.611902 11.479387 7.764601 32 H 6.785371 7.984022 7.082201 8.879817 7.163184 33 H 5.739879 7.647379 7.230518 11.274038 8.085446 34 H 2.440852 4.190187 3.175594 7.094751 3.780951 35 H 2.120348 4.267095 4.331991 9.797994 5.703137 36 H 3.489497 1.079292 2.205135 6.597056 2.932770 37 H 4.820249 2.742038 2.723900 4.581619 2.158303 38 H 6.858818 5.066168 4.644152 2.672939 3.401456 39 H 6.184469 5.870678 4.631903 2.673274 3.401496 40 H 3.784510 4.022154 2.686833 4.590174 2.148067 41 H 4.899782 7.145634 6.290692 9.775350 6.920508 42 H 7.639172 10.054589 9.629522 13.928280 10.619143 43 H 6.510890 8.775337 8.659503 13.611584 9.864703 44 H 3.387642 5.160687 5.010505 9.859010 6.123019 45 H 2.569500 3.956010 3.547181 8.106031 4.479217 46 H 2.769334 4.791534 4.198198 8.597289 5.102142 47 H 2.685145 4.464788 4.392153 9.447801 5.588047 48 H 3.436932 5.698775 5.407196 10.257706 6.537266 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031934 9.070965 9.026011 7.925395 6.718720 27 C 8.702523 9.609475 9.366231 8.152180 7.069804 28 C 10.082627 10.990894 10.725155 9.490156 8.430830 29 C 10.839174 11.846396 11.706899 10.527281 9.387426 30 C 10.316663 11.422787 11.445335 10.360657 9.133125 31 C 8.963134 10.092028 10.174046 9.140619 7.882448 32 H 7.931331 8.369859 8.093012 7.335061 6.839315 33 H 9.088269 10.046383 10.106892 9.216531 8.168041 34 H 5.105329 5.995992 5.839466 4.726944 3.539302 35 H 6.797068 8.065478 8.393874 7.543036 6.170822 36 H 2.929228 4.246291 5.260327 5.271264 4.275219 37 H 1.083876 2.131768 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155119 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263961 9.056667 8.681813 7.414856 6.433378 42 H 11.915890 12.912376 12.744497 11.544452 10.426048 43 H 11.040907 12.199114 12.305238 11.267237 10.007216 44 H 7.076942 8.229171 8.540125 7.772087 6.543569 45 H 5.409980 6.503200 6.798099 6.086357 4.904990 46 H 6.455265 7.444940 7.325243 6.172188 4.940546 47 H 6.782508 7.941353 8.097108 7.135511 5.821483 48 H 7.837316 8.942375 8.944887 7.837940 6.554810 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441787 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626628 5.613867 6.430957 7.190884 7.201802 33 H 3.165184 3.687979 4.092632 4.082441 3.605929 34 H 3.200440 3.617288 4.999636 5.880569 5.636134 35 H 2.762621 4.037345 4.989094 5.046178 4.094152 36 H 7.308980 8.318962 9.601088 10.029719 9.215601 37 H 8.331614 9.142676 10.508540 11.151167 10.504500 38 H 10.046262 10.630520 12.013687 12.839156 12.369064 39 H 8.149377 8.192215 9.477667 10.607367 10.582120 40 H 5.905107 6.139555 7.478529 8.484817 8.322956 41 H 2.145753 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407286 3.867059 3.375449 2.163437 1.083323 44 H 2.739802 3.987837 4.920191 4.975294 4.040024 45 H 3.460994 4.488564 5.708035 6.129146 5.423383 46 H 3.319656 3.649089 4.727918 5.433678 5.217493 47 H 4.007907 4.724299 5.633939 5.957162 5.405180 48 H 2.671990 3.194746 3.927416 4.236662 3.850531 31 32 33 34 35 31 C 0.000000 32 H 6.467254 0.000000 33 H 3.108945 4.161364 0.000000 34 H 4.434618 5.022946 4.980564 0.000000 35 H 2.827854 7.126666 4.780460 3.484030 0.000000 36 H 7.860823 8.794861 8.574578 5.230823 5.211451 37 H 9.129070 8.392420 9.261790 5.633117 6.806475 38 H 11.022883 9.122533 10.880982 7.018199 8.931588 39 H 9.437881 7.381640 9.493112 5.012940 8.081815 40 H 7.130841 6.478779 7.590311 2.756975 5.632904 41 H 3.363411 5.279520 4.250988 3.182689 4.521235 42 H 3.383811 7.969311 4.846792 6.933342 6.052361 43 H 2.132492 7.987618 4.103453 6.554137 4.562650 44 H 2.799898 5.158749 2.678224 3.644690 2.561462 45 H 4.098898 4.602182 3.784175 2.559243 3.028755 46 H 4.242293 7.414788 6.258644 2.653935 3.060111 47 H 4.428930 8.595968 6.840329 3.882202 2.514207 48 H 3.069624 7.888011 5.750212 3.754913 2.473952 36 37 38 39 40 36 H 0.000000 37 H 2.316985 0.000000 38 H 4.708600 2.455995 0.000000 39 H 6.282683 4.951682 4.298160 0.000000 40 H 4.744359 4.292281 4.950942 2.470238 0.000000 41 H 8.221582 8.815386 10.100071 7.352261 5.457169 42 H 11.090990 12.233424 13.910323 11.583534 9.503185 43 H 9.723047 11.144926 13.113518 11.541535 9.239429 44 H 6.056337 7.087492 9.033030 8.286955 6.107846 45 H 4.864469 5.513167 7.319047 6.656236 4.598749 46 H 5.799102 6.885486 8.468925 6.399436 4.061758 47 H 5.351769 6.962973 8.869491 7.555183 5.164229 48 H 6.691947 8.110865 9.929614 8.105580 5.719800 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478596 5.974397 4.513732 0.000000 45 H 4.571395 7.186904 6.069423 1.770147 0.000000 46 H 3.490843 6.387412 6.050869 4.763311 4.411449 47 H 4.893544 6.870289 5.983396 4.909289 4.829058 48 H 3.557894 5.131737 4.545139 4.417908 4.744960 46 47 48 46 H 0.000000 47 H 1.773208 0.000000 48 H 1.772468 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299196 0.0724510 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4527540471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40162.chk" B after Tr= -0.000057 0.000012 -0.000006 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. B after Tr= -0.000082 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2747. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2747. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2363 1277. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000060 0.000000401 0.000000110 2 9 0.000000515 0.000001029 0.000000769 3 9 -0.000000312 0.000000415 -0.000000070 4 8 -0.000000075 -0.000000383 0.000000088 5 7 0.000000757 0.000000161 0.000000762 6 7 0.000000779 -0.000000917 -0.000000089 7 7 0.000001139 -0.000000674 0.000000500 8 7 -0.000000255 0.000000450 -0.000000031 9 7 -0.000000486 -0.000002081 -0.000001131 10 6 0.000000762 -0.000000426 0.000000431 11 6 0.000000913 -0.000000171 0.000000379 12 6 0.000000328 -0.000000033 0.000000319 13 6 -0.000000027 0.000000303 -0.000000109 14 6 0.000000031 0.000000915 0.000000248 15 6 -0.000000780 0.000000839 -0.000000071 16 6 -0.000000186 0.000000003 -0.000000243 17 6 -0.000000013 0.000000285 0.000000159 18 6 -0.000000349 -0.000000259 0.000000085 19 6 -0.000000407 -0.000001783 -0.000000872 20 6 -0.000000131 -0.000000462 -0.000000393 21 6 -0.000000171 -0.000000832 -0.000000360 22 6 -0.000000057 -0.000001052 -0.000000536 23 6 -0.000000363 -0.000001326 -0.000000852 24 6 -0.000000488 -0.000001250 -0.000000601 25 6 -0.000000502 -0.000000524 -0.000000536 26 6 -0.000000173 0.000000580 0.000000193 27 6 -0.000000090 0.000000352 0.000000030 28 6 -0.000000204 0.000000590 0.000000046 29 6 0.000000012 0.000000963 0.000000297 30 6 0.000000156 0.000001090 0.000000661 31 6 0.000000020 0.000000940 0.000000454 32 1 0.000000958 -0.000001092 0.000000209 33 1 0.000000881 0.000000229 0.000000650 34 1 -0.000000085 0.000000053 -0.000000188 35 1 0.000000131 0.000001226 0.000000383 36 1 -0.000000005 0.000000318 0.000000084 37 1 0.000000073 -0.000000481 -0.000000188 38 1 -0.000000017 -0.000001213 -0.000000512 39 1 -0.000000680 -0.000001357 -0.000000919 40 1 -0.000000567 -0.000000678 -0.000000594 41 1 -0.000000273 0.000000118 -0.000000188 42 1 -0.000000057 0.000001113 0.000000404 43 1 0.000000311 0.000001408 0.000000730 44 1 0.000000624 0.000000556 0.000000488 45 1 0.000000491 -0.000000004 0.000000370 46 1 -0.000000766 0.000000562 -0.000000275 47 1 -0.000000782 0.000001041 -0.000000059 48 1 -0.000000639 0.000001058 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 RMS 0.000000626 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 0.000000099 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 51 DE= 5.00D-11 DEPred=-5.19D-12 R=-9.64D+00 Trust test=-9.64D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00179 0.00260 0.00296 0.00410 0.00439 Eigenvalues --- 0.00847 0.00998 0.01268 0.01473 0.01650 Eigenvalues --- 0.01821 0.01902 0.02058 0.02119 0.02126 Eigenvalues --- 0.02176 0.02185 0.02218 0.02221 0.02232 Eigenvalues --- 0.02238 0.02243 0.02263 0.02264 0.02267 Eigenvalues --- 0.02284 0.02296 0.02300 0.02346 0.02426 Eigenvalues --- 0.02491 0.02528 0.02721 0.03213 0.04342 Eigenvalues --- 0.04649 0.04965 0.05184 0.05439 0.05533 Eigenvalues --- 0.05616 0.05986 0.06737 0.06845 0.07116 Eigenvalues --- 0.07416 0.08397 0.08571 0.09532 0.12657 Eigenvalues --- 0.15285 0.15555 0.15853 0.15959 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.16004 0.16011 Eigenvalues --- 0.16021 0.16088 0.16305 0.17273 0.17472 Eigenvalues --- 0.18773 0.19355 0.21027 0.22022 0.22116 Eigenvalues --- 0.22542 0.23030 0.23317 0.23403 0.23729 Eigenvalues --- 0.24143 0.24540 0.24849 0.24975 0.24997 Eigenvalues --- 0.25129 0.25589 0.25742 0.25903 0.26780 Eigenvalues --- 0.27741 0.29388 0.29523 0.30247 0.31083 Eigenvalues --- 0.32442 0.32988 0.33994 0.34543 0.34659 Eigenvalues --- 0.34709 0.34896 0.34969 0.35154 0.35492 Eigenvalues --- 0.35535 0.35571 0.35597 0.35620 0.35666 Eigenvalues --- 0.35867 0.35946 0.36041 0.36294 0.36453 Eigenvalues --- 0.38662 0.40423 0.40606 0.42458 0.42759 Eigenvalues --- 0.43359 0.43662 0.45949 0.46097 0.46957 Eigenvalues --- 0.47024 0.47268 0.47343 0.47559 0.47960 Eigenvalues --- 0.48337 0.48665 0.49999 0.51443 0.52014 Eigenvalues --- 0.52720 0.53365 0.54009 0.55843 0.60026 Eigenvalues --- 0.65319 0.66933 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.78127625D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.64480 0.35520 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009735 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 3.27789 -0.00000 -0.00000 0.00000 0.00000 3.27790 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 -0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 -0.00000 0.00000 0.00000 2.65924 R6 1.84678 -0.00000 -0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 -0.00000 -0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 -0.00000 0.00000 0.00000 2.49345 R13 2.45788 0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 -0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 -0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 0.00000 2.90102 R24 2.84769 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 -0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 -0.00000 -0.00000 0.00000 0.00000 2.64394 R34 2.64246 -0.00000 -0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 -0.00000 -0.00000 0.00000 0.00000 2.64230 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61470 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 -0.00000 -0.00000 -0.00001 -0.00001 1.86280 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 -0.00000 -0.00000 0.00000 0.00000 2.11318 A5 2.25997 -0.00000 -0.00000 -0.00000 -0.00000 2.25996 A6 1.79151 -0.00000 -0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 -0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 -0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 -0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 0.00000 -0.00000 0.00000 0.00000 2.14576 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89735 -0.00000 -0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 -0.00000 -0.00000 0.00000 0.00000 1.85715 A18 1.92679 -0.00000 -0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 0.00000 0.00000 0.00000 0.00000 1.91525 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86985 0.00000 0.00000 -0.00000 0.00000 1.86985 A24 1.91186 -0.00000 -0.00000 -0.00000 -0.00000 1.91185 A25 1.91406 0.00000 -0.00000 -0.00000 -0.00000 1.91406 A26 1.92793 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94765 0.00000 0.00000 0.00000 0.00000 1.94766 A28 1.93272 0.00000 0.00000 0.00001 0.00001 1.93272 A29 1.88247 -0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90145 -0.00000 -0.00000 -0.00000 -0.00000 1.90145 A32 1.89020 0.00000 -0.00000 -0.00000 -0.00000 1.89019 A33 1.92382 0.00000 -0.00000 -0.00000 -0.00000 1.92382 A34 1.92587 -0.00000 0.00000 0.00000 0.00000 1.92587 A35 1.93359 -0.00000 -0.00000 0.00000 0.00000 1.93359 A36 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A37 1.89557 0.00000 0.00000 0.00000 0.00000 1.89557 A38 1.88809 0.00000 -0.00000 0.00000 -0.00000 1.88809 A39 1.98331 -0.00000 -0.00000 -0.00000 -0.00000 1.98330 A40 2.14199 -0.00000 -0.00000 -0.00001 -0.00001 2.14198 A41 2.15751 0.00000 0.00000 0.00001 0.00001 2.15752 A42 1.92821 -0.00000 -0.00000 0.00000 0.00000 1.92821 A43 2.10941 0.00000 0.00000 -0.00000 -0.00000 2.10941 A44 2.24536 0.00000 -0.00000 0.00000 0.00000 2.24536 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A47 2.20649 -0.00000 -0.00000 -0.00000 -0.00000 2.20649 A48 2.11244 -0.00000 -0.00000 -0.00000 -0.00000 2.11244 A49 2.09402 0.00000 -0.00000 0.00000 0.00000 2.09403 A50 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A51 2.10757 0.00000 -0.00000 0.00000 0.00000 2.10757 A52 2.09802 -0.00000 -0.00000 -0.00000 -0.00000 2.09802 A53 2.07746 0.00000 0.00000 -0.00000 0.00000 2.07746 A54 2.08948 0.00000 -0.00000 0.00000 0.00000 2.08948 A55 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A56 2.09439 -0.00000 -0.00000 -0.00000 -0.00000 2.09439 A57 2.09320 -0.00000 -0.00000 -0.00000 -0.00000 2.09320 A58 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A59 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A60 2.08963 0.00000 -0.00000 0.00000 0.00000 2.08963 A61 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10734 0.00000 -0.00000 0.00000 0.00000 2.10734 A64 2.08383 -0.00000 -0.00000 0.00000 0.00000 2.08384 A65 2.09198 0.00000 0.00000 -0.00000 -0.00000 2.09198 A66 2.10600 0.00000 0.00000 0.00000 0.00000 2.10600 A67 2.13522 -0.00000 -0.00000 -0.00000 -0.00000 2.13522 A68 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 A69 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A70 2.09064 0.00000 0.00000 0.00000 0.00000 2.09065 A71 2.10079 -0.00000 -0.00000 -0.00000 -0.00000 2.10078 A72 2.06804 0.00000 0.00000 -0.00000 -0.00000 2.06804 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14053 -0.00000 -0.00000 -0.00000 -0.00000 2.14053 A75 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 A76 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A77 2.12217 -0.00000 -0.00000 -0.00000 -0.00000 2.12217 A78 2.07931 0.00000 0.00000 -0.00000 0.00000 2.07931 A79 2.12245 -0.00000 -0.00000 -0.00000 -0.00000 2.12245 A80 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A81 2.07799 -0.00000 -0.00000 -0.00000 -0.00000 2.07799 A82 2.05365 0.00000 0.00000 0.00000 0.00000 2.05365 A83 2.15154 0.00000 -0.00000 0.00000 0.00000 2.15155 A84 3.14143 0.00000 -0.00000 -0.00000 -0.00000 3.14143 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D2 3.11345 0.00000 0.00000 -0.00000 0.00000 3.11345 D3 0.00683 -0.00000 -0.00000 -0.00000 -0.00000 0.00683 D4 -3.11453 -0.00000 -0.00000 -0.00001 -0.00001 -3.11454 D5 1.27075 -0.00000 -0.00001 -0.00005 -0.00005 1.27070 D6 -0.83673 -0.00000 -0.00001 -0.00005 -0.00005 -0.83678 D7 -2.93553 -0.00000 -0.00001 -0.00005 -0.00005 -2.93558 D8 0.00095 0.00000 0.00000 0.00000 0.00001 0.00096 D9 3.11820 0.00000 0.00000 0.00001 0.00001 3.11821 D10 -0.00151 -0.00000 -0.00000 -0.00000 -0.00000 -0.00151 D11 -3.13405 -0.00000 -0.00000 -0.00000 -0.00000 -3.13406 D12 -3.11609 -0.00000 -0.00000 -0.00001 -0.00001 -3.11610 D13 0.03455 -0.00000 -0.00000 -0.00000 -0.00001 0.03454 D14 -1.55948 0.00000 -0.00000 0.00001 0.00001 -1.55946 D15 2.58135 -0.00000 -0.00000 0.00002 0.00002 2.58137 D16 0.54171 0.00000 -0.00000 0.00002 0.00002 0.54172 D17 1.55237 -0.00000 0.00000 0.00002 0.00002 1.55239 D18 -0.58998 -0.00000 0.00000 0.00002 0.00002 -0.58996 D19 -2.62963 0.00000 0.00000 0.00002 0.00002 -2.62961 D20 -0.00012 -0.00000 -0.00000 -0.00000 -0.00001 -0.00012 D21 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13438 D22 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D23 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D24 0.00133 -0.00000 -0.00000 0.00000 0.00000 0.00133 D25 3.13347 -0.00000 -0.00000 -0.00000 -0.00000 3.13347 D26 -0.00742 -0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D27 -3.12024 -0.00000 -0.00000 0.00000 -0.00000 -3.12024 D28 0.01302 -0.00000 -0.00000 0.00000 0.00000 0.01302 D29 -3.14060 0.00000 0.00000 0.00001 0.00001 -3.14059 D30 0.92683 0.00000 -0.00000 -0.00001 -0.00001 0.92682 D31 3.04194 0.00000 -0.00000 -0.00000 -0.00001 3.04194 D32 -1.12266 -0.00000 -0.00000 -0.00001 -0.00001 -1.12267 D33 3.05263 0.00000 -0.00000 -0.00001 -0.00001 3.05261 D34 -1.11544 0.00000 -0.00000 -0.00001 -0.00001 -1.11545 D35 1.00314 -0.00000 -0.00000 -0.00001 -0.00001 1.00312 D36 -1.14026 0.00000 -0.00000 -0.00001 -0.00001 -1.14027 D37 0.97485 -0.00000 -0.00000 -0.00001 -0.00001 0.97484 D38 3.09344 -0.00000 -0.00000 -0.00001 -0.00002 3.09342 D39 -1.05501 -0.00000 -0.00000 -0.00002 -0.00002 -1.05503 D40 1.07487 -0.00000 -0.00000 -0.00002 -0.00002 1.07485 D41 3.14030 -0.00000 -0.00000 -0.00002 -0.00002 3.14028 D42 3.11867 -0.00000 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0.00049 D115 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D116 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D120 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D121 3.13817 -0.00000 -0.00000 0.00000 -0.00000 3.13817 D122 -0.00028 0.00000 -0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 -0.00000 0.00000 -0.00000 -0.00386 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000444 0.000006 NO RMS Displacement 0.000097 0.000004 NO Predicted change in Energy=-7.842246D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978077 7.926337 6.673557 2 9 0 -1.989401 10.819191 2.821733 3 9 0 2.367547 9.376276 -0.054911 4 8 0 1.084474 8.418413 4.469818 5 7 0 1.125897 11.197375 5.089316 6 7 0 2.143130 10.918353 5.935852 7 7 0 2.702457 12.622673 4.566954 8 7 0 -0.492326 7.381532 6.489972 9 7 0 3.769295 4.254832 11.990214 10 6 0 3.060319 11.796312 5.583943 11 6 0 1.480575 12.212773 4.284096 12 6 0 -0.101815 10.427926 5.115865 13 6 0 -0.055093 9.191346 4.179641 14 6 0 -1.351181 8.339221 4.373837 15 6 0 -1.368912 7.117885 3.443936 16 6 0 -1.478321 7.879532 5.803306 17 6 0 -2.193863 7.228623 8.034107 18 6 0 -0.874532 7.012740 7.765474 19 6 0 2.985400 4.722628 11.278702 20 6 0 0.121027 6.429869 8.682276 21 6 0 -0.114501 6.371359 10.060178 22 6 0 0.818182 5.810076 10.914171 23 6 0 2.013903 5.301957 10.397305 24 6 0 2.264469 5.362040 9.023841 25 6 0 1.322538 5.922499 8.178024 26 6 0 0.069751 9.649392 2.729935 27 6 0 1.178909 9.295009 1.966140 28 6 0 1.283321 9.734476 0.658311 29 6 0 0.320484 10.524957 0.057873 30 6 0 -0.791305 10.885749 0.808393 31 6 0 -0.893038 10.445758 2.114697 32 1 0 4.018775 11.847650 6.081348 33 1 0 0.825735 12.618019 3.526356 34 1 0 0.912952 7.973609 5.322925 35 1 0 -2.207705 8.974715 4.140644 36 1 0 -2.744134 7.002809 8.934707 37 1 0 -1.027625 6.782081 10.475266 38 1 0 0.628817 5.770823 11.980415 39 1 0 3.191786 4.967918 8.624717 40 1 0 1.511343 5.963726 7.112586 41 1 0 1.953961 8.677596 2.398838 42 1 0 0.440826 10.847510 -0.969064 43 1 0 -1.579805 11.502699 0.394596 44 1 0 -0.929691 11.081073 4.841302 45 1 0 -0.240070 10.104643 6.146839 46 1 0 -0.486743 6.499199 3.616828 47 1 0 -2.259858 6.513998 3.627419 48 1 0 -1.377234 7.427834 2.397686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917584 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647894 4.234221 4.799683 0.000000 5 N 5.481981 3.871697 5.596532 2.847477 0.000000 6 N 5.976883 5.175460 6.190122 3.085403 1.352494 7 N 7.665626 5.320890 5.657994 4.505897 2.188579 8 N 2.551367 5.245448 7.415752 2.764497 4.375060 9 N 9.342045 12.661534 13.163553 9.005555 10.139470 10 C 7.254391 5.838171 6.175207 4.068838 2.084555 11 C 6.630432 4.015135 5.259222 3.819496 1.343580 12 C 4.117916 2.996517 5.825860 2.421322 1.449150 13 C 4.045206 2.869729 4.882092 1.407210 2.499280 14 C 2.847099 2.994430 5.875222 2.438831 3.849269 15 C 3.697763 3.804184 5.594943 2.960221 5.057034 16 C 1.734587 4.218125 7.165867 2.938793 4.277829 17 C 1.718398 6.332679 9.531584 4.986707 5.953453 18 C 2.540047 6.338184 8.789528 4.083499 5.354877 19 C 8.187439 11.551496 12.267395 7.977045 9.148148 20 C 3.984823 7.620107 9.490343 4.756820 6.053779 21 C 4.699704 8.700204 10.839977 6.072898 7.038358 22 C 6.072310 9.922767 11.637830 6.957299 7.940190 23 C 6.758219 10.190957 11.223812 6.761009 7.982435 24 C 6.291561 9.292043 9.927158 5.610074 7.129375 25 C 4.977356 7.977242 8.988985 4.476277 6.115808 26 C 5.273549 2.370014 3.620750 2.360543 3.013034 27 C 6.427562 3.618474 2.346085 2.654381 3.657326 28 C 7.590261 4.070346 1.346305 4.037221 4.668904 29 C 7.835854 3.614009 2.350033 4.948381 5.139675 30 C 6.923888 2.343800 3.605849 4.797116 4.700965 31 C 5.610532 1.356969 4.059852 3.683378 3.672790 32 H 8.042596 6.912380 6.818205 4.792371 3.126616 33 H 6.810707 3.414274 5.070656 4.312047 2.133346 34 H 4.119047 4.772521 5.744949 0.977273 3.239227 35 H 2.847493 2.277999 6.220681 3.355037 4.117414 36 H 2.453657 7.245885 10.610178 6.049580 6.881756 37 H 4.423412 8.706311 11.364052 6.572971 7.289784 38 H 6.768948 10.780656 12.683514 7.976617 8.785317 39 H 7.115228 9.734307 9.769797 5.797402 7.454737 40 H 4.919296 7.364928 7.984460 3.632069 5.624346 41 H 6.569825 4.507258 2.584588 2.261004 3.778048 42 H 8.867457 4.502993 2.590841 5.991346 6.107020 43 H 7.360087 2.554593 4.506142 5.763561 5.427194 44 H 4.183946 2.295698 6.144185 3.359259 2.073760 45 H 3.538238 3.824535 6.766971 2.722166 2.044086 46 H 4.193692 4.642466 5.468657 2.622917 5.180896 47 H 3.433583 4.388276 6.570013 3.939669 5.961083 48 H 4.592850 3.472156 4.882115 3.366747 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445423 6.432278 0.000000 9 N 9.148892 11.236712 7.628258 0.000000 10 C 1.317531 1.358383 5.738681 9.920528 0.000000 11 C 2.200636 1.319478 5.665608 11.311556 2.087734 12 C 2.439811 3.603077 3.364697 10.017447 3.477164 13 C 3.301366 4.419061 2.967192 10.000008 4.296941 14 C 4.615411 5.900613 2.476455 10.045431 5.733861 15 C 5.743487 6.938293 3.180605 10.374830 6.788623 16 C 4.729367 6.442427 1.300655 8.885593 5.999045 17 C 6.068467 8.067892 2.302816 7.749418 7.380618 18 C 5.263802 7.382190 1.381663 6.857085 6.566939 19 C 8.224505 10.370070 6.488164 1.157400 9.081460 20 C 5.637219 7.870863 2.467399 5.383595 6.858412 21 C 6.540803 8.785766 3.729553 4.825826 7.716623 22 C 7.254904 9.499955 4.874468 3.505099 8.323072 23 C 7.173923 9.384029 5.086557 2.591376 8.151079 24 C 6.357910 8.530679 4.254264 3.505678 7.339356 25 C 5.537081 7.735395 2.876113 4.827062 6.652129 26 C 4.023315 4.375635 4.426850 11.337577 4.658124 27 C 4.395860 4.489853 5.188398 11.515014 4.783797 28 C 5.476613 5.062916 6.534336 12.830378 5.627676 29 C 6.166640 5.514166 7.205115 13.913646 6.297658 30 C 5.907860 5.417569 6.682011 13.776837 6.202419 31 C 4.903355 4.866221 5.356593 12.553515 5.430349 32 H 2.098286 2.150987 6.361071 9.624335 1.081058 33 H 3.229561 2.145915 6.159635 12.257419 3.146780 34 H 3.249698 5.038613 1.920250 8.151119 4.392309 35 H 5.092177 6.131805 3.316640 10.936982 6.147894 36 H 6.943340 8.962450 3.345266 7.701445 8.239962 37 H 6.911492 9.106821 4.065520 5.629609 8.110416 38 H 8.082508 10.305689 5.830635 3.487251 9.117761 39 H 6.613422 8.677567 4.894420 3.488349 7.475999 40 H 5.131490 7.227764 2.532293 5.640029 6.225362 41 H 4.191330 4.563399 4.939785 10.716845 4.592963 42 H 7.112013 6.238082 8.277741 14.915931 7.120664 43 H 6.701286 6.082818 7.437758 14.683419 6.967516 44 H 3.265999 3.955287 4.073820 10.944632 4.121075 45 H 2.527110 4.182700 2.756212 9.189142 3.751156 46 H 5.641190 6.969266 3.005578 9.657361 6.671626 47 H 6.641801 7.926110 3.474334 10.554187 7.748233 48 H 6.090592 6.952407 4.187125 11.338929 6.994835 11 12 13 14 15 11 C 0.000000 12 C 2.526159 0.000000 13 C 3.390901 1.551718 0.000000 14 C 4.799093 2.544446 1.563225 0.000000 15 C 5.897739 3.918833 2.562542 1.535152 0.000000 16 C 5.462603 2.976853 2.526405 1.506937 2.481673 17 C 7.239187 4.809193 4.825300 3.916773 4.665027 18 C 6.686319 4.391015 4.275044 3.672866 4.350995 19 C 10.358150 8.947730 8.922483 8.919800 9.277976 20 C 7.391504 5.362220 5.284931 4.937172 5.489398 21 C 8.368363 6.395476 6.522006 6.142990 6.775360 22 C 9.240735 7.469356 7.586137 7.340209 7.892918 23 C 9.242031 7.658030 7.620199 7.538628 7.942944 24 C 8.367330 6.821641 6.596228 6.599929 6.886203 25 C 7.399675 5.630672 5.345118 5.240339 5.575342 26 C 3.313119 2.515593 1.525464 2.537323 2.998012 27 C 3.738618 3.583925 2.536354 3.621034 3.662668 28 C 4.396270 4.719033 3.806063 4.763662 4.651946 29 C 4.696328 5.076519 4.348397 5.118540 5.091917 30 C 4.359236 4.386264 3.844258 4.417087 4.634276 31 C 3.669152 3.103766 2.557283 3.122677 3.614979 32 H 3.131436 4.463971 5.221958 6.637853 7.638965 33 H 1.080374 2.860663 3.597878 4.874966 5.922393 34 H 4.401349 2.663888 1.930568 2.482083 3.077299 35 H 4.910092 2.738184 2.163837 1.091727 2.153322 36 H 8.162112 5.770340 5.884836 4.952560 5.661541 37 H 8.608953 6.547708 6.810673 6.305300 7.047613 38 H 10.072612 8.327332 8.545161 8.269043 8.870003 39 H 8.617259 7.278155 6.938174 7.076313 7.229302 40 H 6.859437 5.149587 4.633941 4.619281 4.804887 41 H 4.034324 3.830419 2.733404 3.865110 3.816597 42 H 5.526365 6.123469 5.431204 6.168419 6.054736 43 H 4.999834 5.062605 4.689741 5.088637 5.345049 44 H 2.720405 1.089663 2.184899 2.813171 4.225211 45 H 3.297672 1.089281 2.176739 2.737666 4.183382 46 H 6.079515 4.222579 2.784014 2.169330 1.091277 47 H 6.848219 4.710780 3.511998 2.171238 1.091848 48 H 5.883983 4.244495 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228451 1.363600 0.000000 19 C 7.737623 6.605466 5.699690 0.000000 20 C 3.598320 2.533150 1.473568 4.226196 0.000000 21 C 4.717579 3.027146 2.500936 3.716517 1.399110 22 C 5.973066 4.402211 3.771734 2.451991 2.418992 23 C 6.320154 5.196349 4.265720 1.433977 2.792219 24 C 5.542391 4.933603 3.763194 2.452139 2.418940 25 C 4.161018 3.753898 2.487155 3.717392 1.398328 26 C 3.869695 6.254463 5.761966 10.288606 6.767445 27 C 4.877324 7.243325 6.561832 10.530617 7.377982 28 C 6.126864 8.530679 7.910496 11.866272 8.755306 29 C 6.576015 8.989331 8.553996 12.910299 9.549338 30 C 5.870135 8.219043 7.962920 12.723008 9.093143 31 C 4.531436 6.861597 6.611901 11.479350 7.764586 32 H 6.785377 7.984081 7.082167 8.879544 7.163073 33 H 5.739898 7.647442 7.230503 11.273873 8.085377 34 H 2.440862 4.190205 3.175597 7.094730 3.780942 35 H 2.120347 4.267092 4.331984 9.797982 5.703127 36 H 3.489499 1.079292 2.205135 6.597052 2.932769 37 H 4.820243 2.742038 2.723897 4.581618 2.158303 38 H 6.858816 5.066167 4.644151 2.672938 3.401457 39 H 6.184477 5.870675 4.631904 2.673275 3.401496 40 H 3.784523 4.022153 2.686837 4.590174 2.148067 41 H 4.899782 7.145643 6.290699 9.775358 6.920514 42 H 7.639176 10.054602 9.629526 13.928273 10.619142 43 H 6.510897 8.775358 8.659502 13.611547 9.864688 44 H 3.387670 5.160766 5.010504 9.858899 6.122972 45 H 2.569513 3.956081 3.547165 8.105909 4.479151 46 H 2.769338 4.791520 4.198257 8.597458 5.102250 47 H 2.685138 4.464744 4.392194 9.447956 5.588137 48 H 3.436931 5.698755 5.407232 10.257834 6.537339 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410198 2.784513 2.405881 1.384470 0.000000 26 C 8.031930 9.070954 9.025989 7.925366 6.718696 27 C 8.702533 9.609481 9.366227 8.152167 7.069792 28 C 10.082637 10.990902 10.725156 9.490150 8.430824 29 C 10.839174 11.846392 11.706889 10.527269 9.387417 30 C 10.316651 11.422768 11.445311 10.360632 9.133106 31 C 8.963119 10.092005 10.174015 9.140586 7.882422 32 H 7.931255 8.369723 8.092780 7.334780 6.839091 33 H 9.088213 10.046290 10.106752 9.216373 8.167913 34 H 5.105333 5.995989 5.839448 4.726910 3.539266 35 H 6.797046 8.065457 8.393863 7.543035 6.170824 36 H 2.929229 4.246291 5.260324 5.271260 4.275215 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403496 3.868130 39 H 3.868039 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263981 9.056686 8.681820 7.414850 6.433370 42 H 11.915892 12.912374 12.744492 11.544445 10.426043 43 H 11.040889 12.199088 12.305207 11.267210 10.007196 44 H 7.076906 8.229107 8.540029 7.771978 6.543480 45 H 5.409934 6.503126 6.797988 6.086226 4.904873 46 H 6.455359 7.445060 7.325399 6.172365 4.940707 47 H 6.782572 7.941447 8.097248 7.135679 5.821635 48 H 7.837373 8.942455 8.945002 7.838077 6.554930 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389074 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626642 5.613889 6.430984 7.190907 7.201818 33 H 3.165208 3.688007 4.092663 4.082471 3.605954 34 H 3.200442 3.617296 4.999645 5.880576 5.636137 35 H 2.762625 4.037352 4.989103 5.046188 4.094159 36 H 7.309005 8.318977 9.601101 10.029736 9.215625 37 H 8.331618 9.142692 10.508555 11.151171 10.504493 38 H 10.046254 10.630530 12.013699 12.839153 12.369045 39 H 8.149340 8.192194 9.477655 10.607350 10.582091 40 H 5.905077 6.139532 7.478517 8.484807 8.322940 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739793 3.987828 4.920180 4.975279 4.040007 45 H 3.460993 4.488569 5.708037 6.129143 5.423374 46 H 3.319635 3.649071 4.727893 5.433646 5.217459 47 H 4.007899 4.724298 5.633934 5.957149 5.405161 48 H 2.671980 3.194752 3.927414 4.236643 3.850498 31 32 33 34 35 31 C 0.000000 32 H 6.467266 0.000000 33 H 3.108968 4.161365 0.000000 34 H 4.434619 5.022901 4.980543 0.000000 35 H 2.827858 7.126650 4.780457 3.484036 0.000000 36 H 7.860852 8.794947 8.574661 5.230842 5.211450 37 H 9.129061 8.392417 9.261774 5.633134 6.806443 38 H 11.022860 9.122424 10.880899 7.018203 8.931561 39 H 9.437843 7.381284 9.492919 5.012893 8.081821 40 H 7.130816 6.478520 7.590171 2.756916 5.632922 41 H 3.363411 5.279544 4.251014 3.182700 4.521242 42 H 3.383811 7.969336 4.846820 6.933349 6.052371 43 H 2.132492 7.987631 4.103472 6.554139 4.562657 44 H 2.799883 5.158747 2.678209 3.644671 2.561442 45 H 4.098890 4.602187 3.784168 2.559219 3.028719 46 H 4.242263 7.414814 6.258653 2.654015 3.060110 47 H 4.428912 8.595979 6.840334 3.882258 2.514209 48 H 3.069592 7.888033 5.750216 3.754976 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316991 0.000000 38 H 4.708601 2.455996 0.000000 39 H 6.282677 4.951682 4.298159 0.000000 40 H 4.744355 4.292282 4.950941 2.470236 0.000000 41 H 8.221593 8.815414 10.100096 7.352244 5.457143 42 H 11.091005 12.233428 13.910323 11.583523 9.503179 43 H 9.723074 11.144911 13.113489 11.541505 9.239415 44 H 6.056435 7.087487 9.032974 8.286825 6.107750 45 H 4.864557 5.513161 7.318986 6.656084 4.598619 46 H 5.799075 6.885546 8.469036 6.399636 4.061944 47 H 5.351707 6.962993 8.869571 7.555380 5.164411 48 H 6.691914 8.110890 9.929684 8.105742 5.719945 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478591 5.974380 4.513714 0.000000 45 H 4.571405 7.186901 6.069411 1.770147 0.000000 46 H 3.490837 6.387378 6.050833 4.763308 4.411465 47 H 4.893551 6.870275 5.983373 4.909280 4.829053 48 H 3.557916 5.131718 4.545099 4.417885 4.744955 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299185 0.0724520 0.0654870 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4533739215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000140 -0.000049 0.000039 Rot= 1.000000 0.000001 0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2856 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2852 2398. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000114 0.000000687 0.000000282 2 9 0.000000320 0.000001090 0.000000436 3 9 -0.000000375 0.000000434 -0.000000088 4 8 -0.000000237 0.000000087 -0.000000257 5 7 0.000000651 -0.000000050 -0.000000143 6 7 0.000000709 -0.000000176 0.000000714 7 7 0.000000900 -0.000000402 0.000000196 8 7 -0.000000087 -0.000000421 -0.000000015 9 7 -0.000000638 -0.000002051 -0.000001244 10 6 0.000000827 -0.000001353 0.000000303 11 6 0.000001147 0.000000085 0.000000835 12 6 0.000000424 -0.000000338 0.000000429 13 6 0.000000351 0.000000819 0.000000195 14 6 -0.000000547 -0.000000160 0.000000194 15 6 -0.000000398 0.000001021 -0.000000014 16 6 -0.000000330 0.000001226 0.000000148 17 6 -0.000000359 0.000000434 0.000000002 18 6 0.000000066 0.000000103 -0.000000517 19 6 -0.000000046 -0.000001897 -0.000000710 20 6 -0.000000278 -0.000000596 -0.000000029 21 6 -0.000000152 -0.000000566 -0.000000547 22 6 -0.000000098 -0.000001159 -0.000000535 23 6 -0.000000630 -0.000001236 -0.000000711 24 6 -0.000000492 -0.000001106 -0.000000971 25 6 -0.000000293 -0.000000868 -0.000000579 26 6 0.000000105 0.000000510 0.000000369 27 6 -0.000000121 0.000000425 -0.000000080 28 6 -0.000000128 0.000000469 0.000000406 29 6 -0.000000171 0.000001046 0.000000329 30 6 0.000000251 0.000001116 0.000000314 31 6 0.000000134 0.000000999 0.000000790 32 1 0.000000986 -0.000001070 0.000000127 33 1 0.000000888 0.000000181 0.000000666 34 1 -0.000000196 -0.000000199 -0.000000157 35 1 -0.000000077 0.000000864 0.000000364 36 1 0.000000001 0.000000162 0.000000055 37 1 0.000000056 -0.000000508 -0.000000152 38 1 -0.000000063 -0.000001233 -0.000000497 39 1 -0.000000628 -0.000001378 -0.000000918 40 1 -0.000000571 -0.000000566 -0.000000602 41 1 -0.000000257 0.000000095 -0.000000127 42 1 -0.000000062 0.000001100 0.000000407 43 1 0.000000252 0.000001418 0.000000701 44 1 0.000000677 0.000000435 0.000000613 45 1 0.000000603 0.000000100 0.000000397 46 1 -0.000000803 0.000000502 -0.000000323 47 1 -0.000000790 0.000000975 -0.000000083 48 1 -0.000000639 0.000000952 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000642 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 0.000000109 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 52 DE= -5.91D-11 DEPred=-7.84D-11 R= 7.54D-01 Trust test= 7.54D-01 RLast= 3.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00234 0.00270 0.00287 0.00357 0.00407 Eigenvalues --- 0.00849 0.00999 0.01234 0.01484 0.01647 Eigenvalues --- 0.01821 0.01907 0.02056 0.02118 0.02126 Eigenvalues --- 0.02176 0.02185 0.02219 0.02221 0.02232 Eigenvalues --- 0.02237 0.02240 0.02263 0.02264 0.02270 Eigenvalues --- 0.02282 0.02296 0.02300 0.02345 0.02454 Eigenvalues --- 0.02490 0.02535 0.02723 0.03221 0.04334 Eigenvalues --- 0.04646 0.04960 0.05179 0.05450 0.05528 Eigenvalues --- 0.05616 0.05992 0.06742 0.06823 0.07135 Eigenvalues --- 0.07305 0.08404 0.08557 0.09541 0.12667 Eigenvalues --- 0.15207 0.15488 0.15853 0.15959 0.15995 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16023 0.16095 0.16309 0.17283 0.17396 Eigenvalues --- 0.18770 0.19327 0.21137 0.21929 0.22023 Eigenvalues --- 0.22475 0.23032 0.23271 0.23361 0.23701 Eigenvalues --- 0.24132 0.24544 0.24861 0.24969 0.24996 Eigenvalues --- 0.25157 0.25531 0.25715 0.25898 0.26558 Eigenvalues --- 0.27863 0.29455 0.29532 0.30226 0.31046 Eigenvalues --- 0.32549 0.33020 0.33993 0.34546 0.34658 Eigenvalues --- 0.34708 0.34854 0.34952 0.35164 0.35494 Eigenvalues --- 0.35534 0.35569 0.35595 0.35616 0.35672 Eigenvalues --- 0.35866 0.35949 0.36039 0.36298 0.36460 Eigenvalues --- 0.38549 0.40458 0.40558 0.42433 0.42758 Eigenvalues --- 0.43355 0.43693 0.45848 0.46103 0.46943 Eigenvalues --- 0.47037 0.47270 0.47483 0.47524 0.47944 Eigenvalues --- 0.48353 0.48656 0.50026 0.51439 0.51991 Eigenvalues --- 0.52720 0.53359 0.54008 0.55835 0.60024 Eigenvalues --- 0.65227 0.66954 1.30505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.84062757D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53966 0.46034 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 -0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 -0.00000 -0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 -0.00000 -0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 -0.00000 0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 -0.00000 0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 0.00000 0.00000 -0.00000 0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 0.00000 -0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 -0.00000 -0.00000 0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56249 -0.00000 -0.00000 0.00000 0.00000 1.56249 A2 1.86280 0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 -0.00000 -0.00000 -0.00000 2.11318 A5 2.25996 0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 -0.00000 -0.00000 0.00000 -0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 -0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 -0.00000 -0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96771 -0.00000 -0.00000 0.00000 -0.00000 1.96770 A16 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85715 -0.00000 -0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 -0.00000 0.00000 1.92679 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 -0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 0.00000 -0.00000 0.00000 -0.00000 1.91525 A22 1.92452 0.00000 -0.00000 0.00000 -0.00000 1.92452 A23 1.86985 -0.00000 -0.00000 0.00000 0.00000 1.86985 A24 1.91185 -0.00000 0.00000 -0.00000 0.00000 1.91186 A25 1.91406 0.00000 0.00000 -0.00000 0.00000 1.91406 A26 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A27 1.94766 0.00000 -0.00000 0.00000 -0.00000 1.94766 A28 1.93272 -0.00000 -0.00000 -0.00000 -0.00000 1.93272 A29 1.88246 -0.00000 0.00000 -0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90145 -0.00000 0.00000 -0.00000 0.00000 1.90145 A32 1.89019 0.00000 0.00000 -0.00000 0.00000 1.89020 A33 1.92382 0.00000 0.00000 0.00000 0.00000 1.92382 A34 1.92587 0.00000 -0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 0.00000 -0.00000 -0.00000 -0.00000 1.93359 A36 1.89594 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-5.805101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978051 7.926421 6.673589 2 9 0 -1.989419 10.819157 2.821705 3 9 0 2.367580 9.376295 -0.054888 4 8 0 1.084484 8.418446 4.469838 5 7 0 1.125863 11.197411 5.089310 6 7 0 2.143085 10.918420 5.935871 7 7 0 2.702419 12.622708 4.566936 8 7 0 -0.492322 7.381523 6.489973 9 7 0 3.769271 4.254722 11.990175 10 6 0 3.060272 11.796376 5.583952 11 6 0 1.480545 12.212791 4.284071 12 6 0 -0.101840 10.427944 5.115858 13 6 0 -0.055093 9.191358 4.179645 14 6 0 -1.351169 8.339213 4.373840 15 6 0 -1.368868 7.117863 3.443958 16 6 0 -1.478312 7.879549 5.803315 17 6 0 -2.193841 7.228701 8.034138 18 6 0 -0.874521 7.012766 7.765486 19 6 0 2.985382 4.722542 11.278672 20 6 0 0.121031 6.429868 8.682279 21 6 0 -0.114470 6.371393 10.060186 22 6 0 0.818206 5.810083 10.914169 23 6 0 2.013892 5.301900 10.397286 24 6 0 2.264433 5.361948 9.023816 25 6 0 1.322508 5.922436 8.178009 26 6 0 0.069755 9.649393 2.729937 27 6 0 1.178926 9.295024 1.966154 28 6 0 1.283342 9.734481 0.658322 29 6 0 0.320495 10.524939 0.057868 30 6 0 -0.791306 10.885717 0.808376 31 6 0 -0.893043 10.445737 2.114683 32 1 0 4.018720 11.847735 6.081370 33 1 0 0.825713 12.618012 3.526310 34 1 0 0.912956 7.973628 5.322936 35 1 0 -2.207703 8.974689 4.140628 36 1 0 -2.744105 7.002918 8.934750 37 1 0 -1.027568 6.782163 10.475286 38 1 0 0.628862 5.770857 11.980417 39 1 0 3.191723 4.967778 8.624679 40 1 0 1.511291 5.963638 7.112566 41 1 0 1.953985 8.677628 2.398864 42 1 0 0.440840 10.847485 -0.969070 43 1 0 -1.579814 11.502649 0.394566 44 1 0 -0.929724 11.081077 4.841285 45 1 0 -0.240094 10.104669 6.146835 46 1 0 -0.486692 6.499193 3.616871 47 1 0 -2.259807 6.513965 3.627439 48 1 0 -1.377181 7.427796 2.397703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917553 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647881 4.234222 4.799682 0.000000 5 N 5.481918 3.871703 5.596525 2.847473 0.000000 6 N 5.976814 5.175468 6.190132 3.085411 1.352495 7 N 7.665562 5.320899 5.657965 4.505881 2.188579 8 N 2.551367 5.245456 7.415751 2.764503 4.375086 9 N 9.342045 12.661562 13.163540 9.005562 10.139550 10 C 7.254323 5.838180 6.175202 4.068833 2.084555 11 C 6.630372 4.015143 5.259192 3.819480 1.343580 12 C 4.117856 2.996521 5.825857 2.421320 1.449150 13 C 4.045183 2.869730 4.882091 1.407210 2.499279 14 C 2.847102 2.994430 5.875225 2.438832 3.849270 15 C 3.697804 3.804190 5.594952 2.960216 5.057032 16 C 1.734586 4.218119 7.165869 2.938792 4.277820 17 C 1.718398 6.332663 9.531582 4.986696 5.953411 18 C 2.540047 6.338184 8.789524 4.083496 5.354877 19 C 8.187439 11.551522 12.267383 7.977051 9.148221 20 C 3.984823 7.620117 9.490337 4.756821 6.053807 21 C 4.699706 8.700209 10.839960 6.072883 7.038358 22 C 6.072311 9.922779 11.637811 6.957289 7.940210 23 C 6.758219 10.190979 11.223802 6.761013 7.982497 24 C 6.291559 9.292070 9.927159 5.610096 7.129467 25 C 4.977353 7.977264 8.988989 4.476300 6.115889 26 C 5.273533 2.370014 3.620750 2.360543 3.013033 27 C 6.427556 3.618475 2.346085 2.654381 3.657321 28 C 7.590256 4.070346 1.346305 4.037220 4.668900 29 C 7.835845 3.614009 2.350033 4.948380 5.139674 30 C 6.923873 2.343800 3.605848 4.797116 4.700967 31 C 5.610511 1.356969 4.059853 3.683378 3.672792 32 H 8.042527 6.912389 6.818207 4.792369 3.126616 33 H 6.810654 3.414281 5.070607 4.312025 2.133346 34 H 4.119032 4.772523 5.744945 0.977272 3.239242 35 H 2.847489 2.277997 6.220679 3.355038 4.117421 36 H 2.453658 7.245865 10.610176 6.049567 6.881703 37 H 4.423416 8.706307 11.364027 6.572945 7.289748 38 H 6.768951 10.780665 12.683489 7.976599 8.785321 39 H 7.115225 9.734340 9.769806 5.797437 7.454861 40 H 4.919289 7.364952 7.984476 3.632115 5.624456 41 H 6.569822 4.507258 2.584588 2.261004 3.778041 42 H 8.867450 4.502992 2.590841 5.991346 6.107019 43 H 7.360068 2.554592 4.506142 5.763561 5.427198 44 H 4.183878 2.295705 6.144185 3.359258 2.073761 45 H 3.538169 3.824541 6.766967 2.722163 2.044084 46 H 4.193731 4.642474 5.468674 2.622914 5.180894 47 H 3.433648 4.388280 6.570021 3.939666 5.961082 48 H 4.592887 3.472167 4.882119 3.366738 5.264976 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445451 6.432299 0.000000 9 N 9.148986 11.236808 7.628256 0.000000 10 C 1.317531 1.358383 5.738704 9.920631 0.000000 11 C 2.200636 1.319478 5.665630 11.311639 2.087733 12 C 2.439810 3.603078 3.364721 10.017505 3.477164 13 C 3.301372 4.419053 2.967202 10.000026 4.296940 14 C 4.615415 5.900610 2.476450 10.045423 5.733861 15 C 5.743490 6.938284 3.180574 10.374771 6.788618 16 C 4.729358 6.442415 1.300655 8.885591 5.999033 17 C 6.068416 8.067848 2.302816 7.749418 7.380567 18 C 5.263798 7.382187 1.381662 6.857085 6.566934 19 C 8.224591 10.370154 6.488163 1.157399 9.081551 20 C 5.637247 7.870888 2.467399 5.383595 6.858438 21 C 6.540794 8.785761 3.729552 4.825827 7.716612 22 C 7.254920 9.499974 4.874466 3.505100 8.323088 23 C 7.173995 9.384097 5.086555 2.591376 8.151154 24 C 6.358027 8.530782 4.254262 3.505678 7.339474 25 C 5.537182 7.735481 2.876111 4.827062 6.652228 26 C 4.023324 4.375624 4.426854 11.337588 4.658125 27 C 4.395870 4.489831 5.188400 11.515013 4.783794 28 C 5.476623 5.062895 6.534336 12.830374 5.627675 29 C 6.166651 5.514154 7.205117 13.913649 6.297661 30 C 5.907870 5.417567 6.682014 13.776850 6.202426 31 C 4.903364 4.866220 5.356598 12.553533 5.430355 32 H 2.098287 2.150987 6.361094 9.624450 1.081058 33 H 3.229561 2.145914 6.159653 12.257494 3.146781 34 H 3.249724 5.038617 1.920253 8.151127 4.392322 35 H 5.092184 6.131809 3.316644 10.936987 6.147899 36 H 6.943274 8.962392 3.345265 7.701446 8.239896 37 H 6.911436 9.106777 4.065519 5.629610 8.110359 38 H 8.082501 10.305689 5.830633 3.487252 9.117753 39 H 6.613583 8.677711 4.894418 3.488349 7.476166 40 H 5.131631 7.227879 2.532289 5.640030 6.225499 41 H 4.191339 4.563370 4.939786 10.716838 4.592956 42 H 7.112024 6.238070 8.277742 14.915931 7.120668 43 H 6.701296 6.082822 7.437762 14.683437 6.967525 44 H 3.265995 3.955295 4.073842 10.944693 4.121077 45 H 2.527100 4.182701 2.756245 9.189206 3.751150 46 H 5.641192 6.969253 3.005537 9.657282 6.671619 47 H 6.641803 7.926102 3.474300 10.554114 7.748229 48 H 6.090596 6.952397 4.187098 11.338866 6.994831 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390891 1.551717 0.000000 14 C 4.799090 2.544448 1.563226 0.000000 15 C 5.897731 3.918833 2.562542 1.535151 0.000000 16 C 5.462593 2.976843 2.526401 1.506936 2.481674 17 C 7.239148 4.809156 4.825285 3.916773 4.665041 18 C 6.686318 4.391014 4.275042 3.672862 4.350980 19 C 10.358225 8.947784 8.922499 8.919792 9.277920 20 C 7.391530 5.362242 5.284937 4.937167 5.489366 21 C 8.368363 6.395478 6.522000 6.142985 6.775337 22 C 9.240756 7.469373 7.586138 7.340204 7.892885 23 C 9.242092 7.658076 7.620213 7.538621 7.942893 24 C 8.367420 6.821707 6.596254 6.599921 6.886140 25 C 7.399750 5.630732 5.345143 5.240331 5.575284 26 C 3.313106 2.515593 1.525463 2.537325 2.998018 27 C 3.738593 3.583923 2.536354 3.621037 3.662675 28 C 4.396245 4.719031 3.806062 4.763664 4.651954 29 C 4.696312 5.076518 4.348396 5.118542 5.091927 30 C 4.359230 4.386266 3.844258 4.417088 4.634285 31 C 3.669147 3.103768 2.557283 3.122677 3.614987 32 H 3.131435 4.463971 5.221959 6.637854 7.638962 33 H 1.080375 2.860667 3.597863 4.874961 5.922382 34 H 4.401352 2.663900 1.930570 2.482076 3.077273 35 H 4.910097 2.738190 2.163838 1.091726 2.153322 36 H 8.162062 5.770295 5.884818 4.952561 5.661562 37 H 8.608920 6.547684 6.810656 6.305297 7.047606 38 H 10.072618 8.327338 8.545155 8.269038 8.869977 39 H 8.617380 7.278241 6.938211 7.076304 7.229227 40 H 6.859537 5.149667 4.633979 4.619270 4.804814 41 H 4.034294 3.830415 2.733404 3.865113 3.816601 42 H 5.526349 6.123469 5.431204 6.168421 6.054746 43 H 4.999835 5.062608 4.689741 5.088637 5.345058 44 H 2.720415 1.089663 2.184899 2.813173 4.225215 45 H 3.297676 1.089281 2.176740 2.737669 4.183381 46 H 6.079505 4.222578 2.784016 2.169331 1.091277 47 H 6.848213 4.710781 3.511999 2.171237 1.091848 48 H 5.883975 4.244497 2.834323 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717578 3.027149 2.500937 3.716518 1.399110 22 C 5.973065 4.402213 3.771734 2.451992 2.418991 23 C 6.320153 5.196350 4.265720 1.433977 2.792218 24 C 5.542389 4.933602 3.763193 2.452139 2.418940 25 C 4.161016 3.753896 2.487154 3.717392 1.398328 26 C 3.869692 6.254452 5.761963 10.288616 6.767448 27 C 4.877324 7.243319 6.561829 10.530616 7.377980 28 C 6.126864 8.530674 7.910492 11.866268 8.755302 29 C 6.576014 8.989324 8.553993 12.910301 9.549338 30 C 5.870132 8.219033 7.962918 12.723019 9.093146 31 C 4.531431 6.861584 6.611899 11.479366 7.764590 32 H 6.785365 7.984027 7.082160 8.879646 7.163099 33 H 5.739888 7.647410 7.230504 11.273940 8.085401 34 H 2.440856 4.190193 3.175592 7.094738 3.780942 35 H 2.120347 4.267093 4.331987 9.797987 5.703131 36 H 3.489498 1.079292 2.205134 6.597053 2.932769 37 H 4.820243 2.742042 2.723898 4.581619 2.158302 38 H 6.858816 5.066171 4.644152 2.672938 3.401456 39 H 6.184475 5.870674 4.631904 2.673275 3.401496 40 H 3.784518 4.022149 2.686834 4.590175 2.148067 41 H 4.899784 7.145639 6.290695 9.775351 6.920509 42 H 7.639175 10.054596 9.629523 13.928274 10.619141 43 H 6.510893 8.775347 8.659501 13.611563 9.864693 44 H 3.387659 5.160727 5.010504 9.858954 6.122995 45 H 2.569504 3.956037 3.547167 8.105969 4.479180 46 H 2.769338 4.791532 4.198234 8.597382 5.102204 47 H 2.685143 4.464773 4.392181 9.447888 5.588101 48 H 3.436932 5.698769 5.407218 10.257776 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031922 9.070951 9.025996 7.925384 6.718713 27 C 8.702519 9.609469 9.366226 8.152177 7.069803 28 C 10.082623 10.990890 10.725153 9.490157 8.430832 29 C 10.839165 11.846386 11.706891 10.527278 9.387426 30 C 10.316648 11.422769 11.445320 10.360648 9.133120 31 C 8.963117 10.092008 10.174028 9.140606 7.882439 32 H 7.931240 8.369736 8.092862 7.334913 6.839198 33 H 9.088219 10.046313 10.106808 9.216449 8.167977 34 H 5.105321 5.995982 5.839454 4.726931 3.539289 35 H 6.797053 8.065464 8.393867 7.543037 6.170825 36 H 2.929233 4.246293 5.260324 5.271258 4.275212 37 H 1.083876 2.131769 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263963 9.056668 8.681813 7.414857 6.433379 42 H 11.915883 12.912366 12.744491 11.544452 10.426050 43 H 11.040889 12.199093 12.305219 11.267227 10.007210 44 H 7.076912 8.229128 8.540076 7.772042 6.543536 45 H 5.409939 6.503149 6.798042 6.086302 4.904943 46 H 6.455322 7.445011 7.325330 6.172282 4.940631 47 H 6.782554 7.941414 8.097187 7.135599 5.821562 48 H 7.837351 8.942422 8.944950 7.838013 6.554874 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374712 2.713581 2.389442 1.382162 32 H 5.626646 5.613891 6.430987 7.190914 7.201827 33 H 3.165182 3.687967 4.092620 4.082437 3.605935 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762624 4.037351 4.989101 5.046185 4.094156 36 H 7.308991 8.318969 9.601095 10.029728 9.215613 37 H 8.331601 9.142670 10.508534 11.151155 10.504482 38 H 10.046245 10.630512 12.013680 12.839142 12.369042 39 H 8.149368 8.192214 9.477670 10.607367 10.582114 40 H 5.905105 6.139557 7.478535 8.484823 8.322958 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739794 3.987828 4.920180 4.975281 4.040011 45 H 3.460993 4.488567 5.708035 6.129143 5.423377 46 H 3.319646 3.649084 4.727909 5.433662 5.217474 47 H 4.007903 4.724303 5.633941 5.957156 5.405167 48 H 2.671984 3.194755 3.927420 4.236653 3.850511 31 32 33 34 35 31 C 0.000000 32 H 6.467274 0.000000 33 H 3.108954 4.161364 0.000000 34 H 4.434619 5.022918 4.980540 0.000000 35 H 2.827856 7.126656 4.780461 3.484033 0.000000 36 H 7.860837 8.794876 8.574620 5.230829 5.211450 37 H 9.129051 8.392350 9.261752 5.633111 6.806452 38 H 11.022859 9.122409 10.880911 7.018189 8.931570 39 H 9.437870 7.381474 9.493021 5.012925 8.081822 40 H 7.130839 6.478670 7.590253 2.756962 5.632917 41 H 3.363411 5.279542 4.250971 3.182696 4.521242 42 H 3.383811 7.969344 4.846787 6.933346 6.052368 43 H 2.132492 7.987642 4.103464 6.554138 4.562654 44 H 2.799887 5.158747 2.678225 3.644681 2.561450 45 H 4.098892 4.602180 3.784176 2.559232 3.028730 46 H 4.242275 7.414809 6.258638 2.653984 3.060111 47 H 4.428917 8.595976 6.840326 3.882236 2.514208 48 H 3.069602 7.888030 5.750204 3.754950 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316999 0.000000 38 H 4.708606 2.455997 0.000000 39 H 6.282674 4.951682 4.298159 0.000000 40 H 4.744349 4.292281 4.950942 2.470238 0.000000 41 H 8.221588 8.815387 10.100071 7.352262 5.457170 42 H 11.090998 12.233412 13.910310 11.583537 9.503193 43 H 9.723060 11.144904 13.113491 11.541528 9.239432 44 H 6.056387 7.087468 9.032986 8.286907 6.107819 45 H 4.864505 5.513135 7.318996 6.656180 4.598709 46 H 5.799094 6.885527 8.468993 6.399539 4.061851 47 H 5.351745 6.963000 8.869548 7.555282 5.164316 48 H 6.691934 8.110883 9.929656 8.105665 5.719874 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478590 5.974382 4.513719 0.000000 45 H 4.571401 7.186901 6.069415 1.770147 0.000000 46 H 3.490849 6.387395 6.050846 4.763311 4.411460 47 H 4.893555 6.870283 5.983380 4.909284 4.829053 48 H 3.557914 5.131729 4.545113 4.417893 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724516 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4535060369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000047 0.000027 -0.000025 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2019. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3136 760. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000129 0.000000647 0.000000278 2 9 0.000000290 0.000001137 0.000000620 3 9 -0.000000350 0.000000409 -0.000000067 4 8 -0.000000122 0.000000064 -0.000000253 5 7 0.000000598 -0.000000172 0.000000473 6 7 0.000000754 -0.000000639 0.000000166 7 7 0.000000991 -0.000000407 0.000000549 8 7 -0.000000157 0.000000054 -0.000000107 9 7 -0.000000472 -0.000002094 -0.000001106 10 6 0.000000964 -0.000000732 0.000000266 11 6 0.000000889 -0.000000246 0.000000415 12 6 0.000000557 0.000000349 0.000000382 13 6 0.000000053 0.000000163 0.000000256 14 6 -0.000000195 0.000000668 0.000000043 15 6 -0.000000693 0.000000813 -0.000000068 16 6 -0.000000050 0.000000510 0.000000204 17 6 -0.000000076 0.000000260 0.000000009 18 6 -0.000000141 -0.000000078 -0.000000165 19 6 -0.000000398 -0.000001772 -0.000000962 20 6 -0.000000275 -0.000000512 -0.000000359 21 6 -0.000000099 -0.000000674 -0.000000312 22 6 -0.000000300 -0.000001060 -0.000000501 23 6 -0.000000319 -0.000001350 -0.000000739 24 6 -0.000000470 -0.000001138 -0.000000862 25 6 -0.000000413 -0.000000753 -0.000000575 26 6 0.000000130 0.000000574 0.000000218 27 6 -0.000000190 0.000000383 0.000000067 28 6 -0.000000213 0.000000605 0.000000103 29 6 -0.000000013 0.000000947 0.000000390 30 6 0.000000137 0.000001136 0.000000508 31 6 0.000000209 0.000000926 0.000000415 32 1 0.000000987 -0.000001150 0.000000194 33 1 0.000000931 0.000000212 0.000000697 34 1 -0.000000198 -0.000000175 -0.000000082 35 1 0.000000004 0.000000914 0.000000379 36 1 -0.000000072 0.000000226 0.000000054 37 1 0.000000064 -0.000000543 -0.000000148 38 1 -0.000000079 -0.000001246 -0.000000510 39 1 -0.000000611 -0.000001322 -0.000000936 40 1 -0.000000496 -0.000000602 -0.000000561 41 1 -0.000000302 0.000000080 -0.000000129 42 1 -0.000000043 0.000001098 0.000000393 43 1 0.000000272 0.000001428 0.000000735 44 1 0.000000615 0.000000419 0.000000620 45 1 0.000000487 0.000000046 0.000000332 46 1 -0.000000707 0.000000550 -0.000000245 47 1 -0.000000714 0.000001047 -0.000000078 48 1 -0.000000633 0.000000998 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002094 RMS 0.000000614 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 0.000000045 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 53 DE= -5.91D-12 DEPred=-5.81D-11 R= 1.02D-01 Trust test= 1.02D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00213 0.00242 0.00290 0.00404 0.00409 Eigenvalues --- 0.00848 0.00993 0.01199 0.01520 0.01648 Eigenvalues --- 0.01821 0.01903 0.02046 0.02118 0.02126 Eigenvalues --- 0.02176 0.02185 0.02219 0.02222 0.02233 Eigenvalues --- 0.02236 0.02239 0.02262 0.02264 0.02270 Eigenvalues --- 0.02285 0.02295 0.02299 0.02345 0.02443 Eigenvalues --- 0.02489 0.02532 0.02730 0.03223 0.04323 Eigenvalues --- 0.04659 0.04972 0.05182 0.05454 0.05526 Eigenvalues --- 0.05615 0.05986 0.06740 0.06815 0.07112 Eigenvalues --- 0.07437 0.08402 0.08552 0.09542 0.12670 Eigenvalues --- 0.15194 0.15438 0.15848 0.15960 0.15991 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16011 Eigenvalues --- 0.16023 0.16091 0.16303 0.17305 0.17405 Eigenvalues --- 0.18767 0.19340 0.21077 0.21730 0.22024 Eigenvalues --- 0.22445 0.23031 0.23283 0.23379 0.23702 Eigenvalues --- 0.24125 0.24543 0.24862 0.24976 0.24995 Eigenvalues --- 0.25146 0.25516 0.25704 0.25897 0.26469 Eigenvalues --- 0.27894 0.29459 0.29549 0.30233 0.31109 Eigenvalues --- 0.32562 0.33037 0.33989 0.34550 0.34644 Eigenvalues --- 0.34708 0.34845 0.34950 0.35155 0.35495 Eigenvalues --- 0.35534 0.35569 0.35594 0.35617 0.35672 Eigenvalues --- 0.35860 0.35951 0.36036 0.36292 0.36470 Eigenvalues --- 0.38540 0.40470 0.40556 0.42412 0.42759 Eigenvalues --- 0.43373 0.43753 0.45702 0.46103 0.46918 Eigenvalues --- 0.47043 0.47264 0.47486 0.47506 0.47957 Eigenvalues --- 0.48305 0.48647 0.50062 0.51444 0.51972 Eigenvalues --- 0.52709 0.53325 0.54006 0.55813 0.60035 Eigenvalues --- 0.65213 0.66950 1.30486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-4.55004504D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.73099 0.26901 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 0.00000 -0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 -0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 -0.00000 0.00000 2.49345 R13 2.45788 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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=-1.669080D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978057 7.926410 6.673589 2 9 0 -1.989416 10.819166 2.821706 3 9 0 2.367574 9.376282 -0.054889 4 8 0 1.084481 8.418444 4.469836 5 7 0 1.125873 11.197411 5.089304 6 7 0 2.143101 10.918415 5.935855 7 7 0 2.702430 12.622704 4.566918 8 7 0 -0.492323 7.381534 6.489980 9 7 0 3.769271 4.254727 11.990179 10 6 0 3.060289 11.796369 5.583929 11 6 0 1.480552 12.212790 4.284062 12 6 0 -0.101831 10.427948 5.115860 13 6 0 -0.055093 9.191361 4.179647 14 6 0 -1.351172 8.339221 4.373846 15 6 0 -1.368878 7.117870 3.443965 16 6 0 -1.478313 7.879556 5.803321 17 6 0 -2.193847 7.228688 8.034136 18 6 0 -0.874524 7.012765 7.765489 19 6 0 2.985382 4.722546 11.278676 20 6 0 0.121029 6.429869 8.682282 21 6 0 -0.114492 6.371354 10.060184 22 6 0 0.818184 5.810044 10.914167 23 6 0 2.013892 5.301903 10.397290 24 6 0 2.264451 5.361993 9.023825 25 6 0 1.322526 5.922478 8.178018 26 6 0 0.069754 9.649394 2.729937 27 6 0 1.178922 9.295019 1.966154 28 6 0 1.283339 9.734473 0.658321 29 6 0 0.320494 10.524933 0.057867 30 6 0 -0.791306 10.885717 0.808375 31 6 0 -0.893042 10.445740 2.114683 32 1 0 4.018742 11.847723 6.081340 33 1 0 0.825715 12.618015 3.526309 34 1 0 0.912955 7.973631 5.322937 35 1 0 -2.207704 8.974700 4.140637 36 1 0 -2.744114 7.002895 8.934744 37 1 0 -1.027606 6.782090 10.475282 38 1 0 0.628825 5.770785 11.980412 39 1 0 3.191757 4.967855 8.624692 40 1 0 1.511324 5.963711 7.112579 41 1 0 1.953980 8.677621 2.398865 42 1 0 0.440839 10.847477 -0.969072 43 1 0 -1.579812 11.502651 0.394565 44 1 0 -0.929715 11.081083 4.841291 45 1 0 -0.240081 10.104673 6.146837 46 1 0 -0.486702 6.499200 3.616874 47 1 0 -2.259817 6.513973 3.627451 48 1 0 -1.377197 7.427802 2.397710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917565 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647885 4.234223 4.799679 0.000000 5 N 5.481938 3.871705 5.596521 2.847474 0.000000 6 N 5.976839 5.175469 6.190120 3.085408 1.352494 7 N 7.665583 5.320896 5.657958 4.505883 2.188579 8 N 2.551367 5.245458 7.415749 2.764502 4.375084 9 N 9.342046 12.661565 13.163538 9.005564 10.139551 10 C 7.254347 5.838178 6.175188 4.068832 2.084555 11 C 6.630391 4.015140 5.259191 3.819483 1.343580 12 C 4.117874 2.996526 5.825857 2.421320 1.449150 13 C 4.045190 2.869732 4.882091 1.407210 2.499279 14 C 2.847101 2.994431 5.875224 2.438831 3.849270 15 C 3.697792 3.804190 5.594951 2.960216 5.057032 16 C 1.734587 4.218123 7.165868 2.938792 4.277822 17 C 1.718397 6.332673 9.531582 4.986701 5.953431 18 C 2.540047 6.338191 8.789524 4.083499 5.354887 19 C 8.187440 11.551525 12.267381 7.977053 9.148222 20 C 3.984823 7.620122 9.490336 4.756824 6.053814 21 C 4.699705 8.700227 10.839970 6.072899 7.038394 22 C 6.072311 9.922795 11.637820 6.957303 7.940241 23 C 6.758219 10.190983 11.223800 6.761016 7.982499 24 C 6.291560 9.292062 9.927145 5.610083 7.129440 25 C 4.977355 7.977255 8.988974 4.476285 6.115860 26 C 5.273539 2.370015 3.620749 2.360542 3.013030 27 C 6.427558 3.618475 2.346085 2.654379 3.657317 28 C 7.590259 4.070346 1.346305 4.037218 4.668896 29 C 7.835849 3.614009 2.350033 4.948378 5.139671 30 C 6.923880 2.343800 3.605849 4.797115 4.700966 31 C 5.610520 1.356969 4.059852 3.683378 3.672791 32 H 8.042552 6.912388 6.818188 4.792367 3.126616 33 H 6.810668 3.414277 5.070616 4.312030 2.133346 34 H 4.119037 4.772524 5.744942 0.977273 3.239240 35 H 2.847490 2.278000 6.220681 3.355037 4.117420 36 H 2.453657 7.245877 10.610176 6.049572 6.881728 37 H 4.423415 8.706336 11.364048 6.572971 7.289807 38 H 6.768950 10.780688 12.683506 7.976620 8.785368 39 H 7.115227 9.734323 9.769781 5.797413 7.454811 40 H 4.919293 7.364932 7.984448 3.632079 5.624396 41 H 6.569822 4.507258 2.584588 2.261001 3.778037 42 H 8.867455 4.502992 2.590840 5.991344 6.107016 43 H 7.360077 2.554592 4.506142 5.763560 5.427198 44 H 4.183895 2.295712 6.144188 3.359258 2.073761 45 H 3.538193 3.824548 6.766966 2.722162 2.044085 46 H 4.193720 4.642472 5.468668 2.622911 5.180891 47 H 3.433628 4.388283 6.570023 3.939665 5.961082 48 H 4.592876 3.472166 4.882123 3.366741 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445452 6.432299 0.000000 9 N 9.148989 11.236814 7.628256 0.000000 10 C 1.317531 1.358383 5.738705 9.920637 0.000000 11 C 2.200636 1.319478 5.665628 11.311642 2.087733 12 C 2.439810 3.603078 3.364718 10.017503 3.477164 13 C 3.301370 4.419053 2.967201 10.000026 4.296938 14 C 4.615416 5.900609 2.476451 10.045425 5.733860 15 C 5.743489 6.938283 3.180578 10.374774 6.788617 16 C 4.729363 6.442418 1.300655 8.885591 5.999038 17 C 6.068442 8.067870 2.302817 7.749419 7.380593 18 C 5.263813 7.382199 1.381663 6.857085 6.566949 19 C 8.224595 10.370161 6.488163 1.157399 9.081559 20 C 5.637259 7.870900 2.467399 5.383595 6.858452 21 C 6.540840 8.785807 3.729555 4.825827 7.716662 22 C 7.254961 9.500015 4.874469 3.505100 8.323134 23 C 7.174001 9.384106 5.086555 2.591376 8.151163 24 C 6.357996 8.530754 4.254259 3.505678 7.339444 25 C 5.537150 7.735451 2.876107 4.827062 6.652196 26 C 4.023319 4.375620 4.426854 11.337589 4.658118 27 C 4.395860 4.489826 5.188399 11.515013 4.783784 28 C 5.476612 5.062887 6.534336 12.830374 5.627662 29 C 6.166642 5.514146 7.205117 13.913649 6.297650 30 C 5.907865 5.417560 6.682015 13.776851 6.202418 31 C 4.903361 4.866214 5.356599 12.553534 5.430349 32 H 2.098286 2.150987 6.361095 9.624459 1.081058 33 H 3.229561 2.145914 6.159651 12.257496 3.146780 34 H 3.249721 5.038617 1.920253 8.151128 4.392321 35 H 5.092185 6.131807 3.316643 10.936987 6.147898 36 H 6.943306 8.962421 3.345266 7.701447 8.239930 37 H 6.911510 9.106849 4.065525 5.629609 8.110438 38 H 8.082561 10.305752 5.830637 3.487252 9.117821 39 H 6.613523 8.677654 4.894414 3.488349 7.476103 40 H 5.131561 7.227815 2.532282 5.640029 6.225428 41 H 4.191328 4.563366 4.939783 10.716837 4.592945 42 H 7.112015 6.238061 8.277742 14.915931 7.120656 43 H 6.701292 6.082815 7.437763 14.683438 6.967518 44 H 3.265996 3.955294 4.073837 10.944688 4.121077 45 H 2.527103 4.182701 2.756240 9.189202 3.751152 46 H 5.641188 6.969250 3.005543 9.657288 6.671615 47 H 6.641802 7.926101 3.474301 10.554114 7.748228 48 H 6.090596 6.952397 4.187102 11.338872 6.994831 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390892 1.551718 0.000000 14 C 4.799089 2.544448 1.563226 0.000000 15 C 5.897731 3.918834 2.562542 1.535152 0.000000 16 C 5.462595 2.976845 2.526401 1.506936 2.481674 17 C 7.239166 4.809172 4.825291 3.916773 4.665032 18 C 6.686327 4.391021 4.275045 3.672863 4.350977 19 C 10.358228 8.947782 8.922500 8.919793 9.277923 20 C 7.391537 5.362245 5.284939 4.937168 5.489366 21 C 8.368401 6.395504 6.522016 6.142990 6.775333 22 C 9.240789 7.469394 7.586151 7.340208 7.892881 23 C 9.242097 7.658076 7.620214 7.538622 7.942896 24 C 8.367394 6.821685 6.596242 6.599919 6.886147 25 C 7.399723 5.630708 5.345129 5.240328 5.575292 26 C 3.313103 2.515594 1.525464 2.537325 2.998018 27 C 3.738592 3.583923 2.536353 3.621036 3.662675 28 C 4.396243 4.719031 3.806062 4.763664 4.651954 29 C 4.696310 5.076520 4.348397 5.118543 5.091927 30 C 4.359227 4.386268 3.844259 4.417089 4.634285 31 C 3.669144 3.103771 2.557284 3.122678 3.614987 32 H 3.131435 4.463970 5.221956 6.637853 7.638960 33 H 1.080374 2.860665 3.597865 4.874960 5.922382 34 H 4.401352 2.663897 1.930569 2.482076 3.077276 35 H 4.910095 2.738191 2.163838 1.091726 2.153322 36 H 8.162086 5.770314 5.884825 4.952560 5.661550 37 H 8.608981 6.547729 6.810682 6.305305 7.047598 38 H 10.072669 8.327371 8.545175 8.269044 8.869971 39 H 8.617330 7.278203 6.938188 7.076299 7.229239 40 H 6.859479 5.149619 4.633948 4.619263 4.804829 41 H 4.034294 3.830413 2.733402 3.865112 3.816601 42 H 5.526347 6.123470 5.431204 6.168422 6.054745 43 H 4.999831 5.062611 4.689742 5.088639 5.345057 44 H 2.720414 1.089663 2.184900 2.813172 4.225215 45 H 3.297675 1.089281 2.176740 2.737670 4.183383 46 H 6.079502 4.222576 2.784013 2.169331 1.091277 47 H 6.848213 4.710782 3.511998 2.171237 1.091848 48 H 5.883976 4.244500 2.834325 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598319 2.533151 1.473568 4.226196 0.000000 21 C 4.717580 3.027145 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542387 4.933605 3.763194 2.452139 2.418940 25 C 4.161014 3.753899 2.487154 3.717392 1.398328 26 C 3.869693 6.254457 5.761966 10.288617 6.767450 27 C 4.877323 7.243321 6.561829 10.530615 7.377980 28 C 6.126864 8.530676 7.910493 11.866267 8.755303 29 C 6.576015 8.989328 8.553995 12.910301 9.549339 30 C 5.870134 8.219039 7.962921 12.723020 9.093149 31 C 4.531434 6.861592 6.611903 11.479367 7.764594 32 H 6.785370 7.984056 7.082177 8.879655 7.163115 33 H 5.739889 7.647425 7.230511 11.273943 8.085406 34 H 2.440857 4.190198 3.175595 7.094739 3.780945 35 H 2.120347 4.267093 4.331987 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597054 2.932770 37 H 4.820248 2.742036 2.723899 4.581619 2.158303 38 H 6.858818 5.066167 4.644152 2.672939 3.401457 39 H 6.184472 5.870677 4.631904 2.673275 3.401496 40 H 3.784515 4.022155 2.686835 4.590174 2.148067 41 H 4.899782 7.145639 6.290694 9.775349 6.920508 42 H 7.639176 10.054599 9.629525 13.928273 10.619142 43 H 6.510896 8.775354 8.659505 13.611564 9.864696 44 H 3.387659 5.160740 5.010508 9.858950 6.122995 45 H 2.569507 3.956057 3.547175 8.105966 4.479182 46 H 2.769338 4.791524 4.198234 8.597388 5.102206 47 H 2.685140 4.464755 4.392173 9.447887 5.588096 48 H 3.436932 5.698760 5.407217 10.257781 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398244 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031937 9.070963 9.025998 7.925372 6.718700 27 C 8.702532 9.609481 9.366226 8.152164 7.069788 28 C 10.082636 10.990901 10.725152 9.490143 8.430818 29 C 10.839179 11.846398 11.706891 10.527266 9.387413 30 C 10.316663 11.422782 11.445322 10.360637 9.133108 31 C 8.963133 10.092021 10.174030 9.140596 7.882428 32 H 7.931295 8.369789 8.092874 7.334879 6.839165 33 H 9.088250 10.046342 10.106811 9.216426 8.167952 34 H 5.105335 5.995994 5.839455 4.726919 3.539274 35 H 6.797057 8.065467 8.393867 7.543033 6.170820 36 H 2.929227 4.246290 5.260325 5.271263 4.275218 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155119 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263974 9.056678 8.681812 7.414842 6.433363 42 H 11.915896 12.912378 12.744491 11.544440 10.426037 43 H 11.040905 12.199106 12.305222 11.267217 10.007199 44 H 7.076933 8.229145 8.540074 7.772019 6.543511 45 H 5.409967 6.503169 6.798040 6.086277 4.904915 46 H 6.455319 7.445009 7.325335 6.172293 4.940643 47 H 6.782537 7.941400 8.097185 7.135609 5.821573 48 H 7.837348 8.942421 8.944954 7.838021 6.554882 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626637 5.613878 6.430971 7.190900 7.201817 33 H 3.165184 3.687972 4.092626 4.082441 3.605936 34 H 3.200441 3.617291 4.999640 5.880572 5.636136 35 H 2.762626 4.037352 4.989104 5.046188 4.094159 36 H 7.308997 8.318972 9.601098 10.029732 9.215620 37 H 8.331626 9.142693 10.508556 11.151179 10.504508 38 H 10.046265 10.630531 12.013698 12.839161 12.369062 39 H 8.149346 8.192190 9.477646 10.607345 10.582093 40 H 5.905077 6.139527 7.478507 8.484798 8.322935 41 H 2.145753 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144059 1.083107 2.163091 43 H 3.407286 3.867059 3.375449 2.163437 1.083323 44 H 2.739797 3.987830 4.920184 4.975286 4.040017 45 H 3.460994 4.488565 5.708035 6.129145 5.423380 46 H 3.319642 3.649080 4.727903 5.433657 5.217469 47 H 4.007905 4.724304 5.633943 5.957159 5.405170 48 H 2.671987 3.194759 3.927424 4.236655 3.850511 31 32 33 34 35 31 C 0.000000 32 H 6.467267 0.000000 33 H 3.108953 4.161364 0.000000 34 H 4.434619 5.022915 4.980541 0.000000 35 H 2.827858 7.126655 4.780457 3.484033 0.000000 36 H 7.860845 8.794913 8.574639 5.230835 5.211451 37 H 9.129077 8.392436 9.261806 5.633134 6.806460 38 H 11.022880 9.122487 10.880955 7.018207 8.931575 39 H 9.437850 7.381404 9.492977 5.012904 8.081815 40 H 7.130815 6.478595 7.590201 2.756926 5.632909 41 H 3.363411 5.279528 4.250978 3.182693 4.521243 42 H 3.383811 7.969328 4.846791 6.933345 6.052372 43 H 2.132492 7.987633 4.103463 6.554138 4.562657 44 H 2.799893 5.158748 2.678222 3.644678 2.561449 45 H 4.098896 4.602183 3.784174 2.559228 3.028732 46 H 4.242272 7.414804 6.258637 2.653986 3.060111 47 H 4.428920 8.595973 6.840326 3.882236 2.514209 48 H 3.069603 7.888028 5.750206 3.754955 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316983 0.000000 38 H 4.708598 2.455995 0.000000 39 H 6.282681 4.951682 4.298160 0.000000 40 H 4.744359 4.292282 4.950942 2.470237 0.000000 41 H 8.221588 8.815407 10.100088 7.352236 5.457138 42 H 11.091002 12.233436 13.910330 11.583514 9.503168 43 H 9.723069 11.144931 13.113512 11.541509 9.239410 44 H 6.056403 7.087509 9.033015 8.286870 6.107775 45 H 4.864528 5.513184 7.319029 6.656139 4.598657 46 H 5.799083 6.885519 8.468988 6.399556 4.061873 47 H 5.351724 6.962975 8.869528 7.555300 5.164340 48 H 6.691923 8.110878 9.929653 8.105677 5.719887 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478590 5.974388 4.513726 0.000000 45 H 4.571397 7.186903 6.069419 1.770147 0.000000 46 H 3.490844 6.387390 6.050842 4.763309 4.411459 47 H 4.893555 6.870286 5.983383 4.909284 4.829054 48 H 3.557919 5.131730 4.545112 4.417895 4.744958 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299189 0.0724516 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4531813756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000016 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3137 1666. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2251 199. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000213 0.000000779 0.000000187 2 9 0.000000517 0.000001015 0.000000676 3 9 -0.000000278 0.000000401 -0.000000134 4 8 -0.000000124 -0.000000186 0.000000073 5 7 0.000000700 0.000000139 0.000000250 6 7 0.000000866 -0.000000548 0.000000247 7 7 0.000000971 -0.000000446 0.000000377 8 7 -0.000000265 0.000000055 -0.000000018 9 7 -0.000000415 -0.000002133 -0.000001083 10 6 0.000000868 -0.000000983 0.000000508 11 6 0.000000919 -0.000000124 0.000000558 12 6 0.000000243 -0.000000268 0.000000324 13 6 0.000000153 0.000000721 -0.000000029 14 6 -0.000000144 0.000000524 0.000000339 15 6 -0.000000507 0.000000960 0.000000009 16 6 -0.000000460 0.000000334 -0.000000169 17 6 -0.000000158 0.000000262 -0.000000016 18 6 -0.000000137 -0.000000147 -0.000000096 19 6 -0.000000718 -0.000001586 -0.000001169 20 6 -0.000000185 -0.000000476 -0.000000286 21 6 -0.000000062 -0.000000708 -0.000000352 22 6 0.000000271 -0.000001206 -0.000000645 23 6 -0.000000429 -0.000001305 -0.000000670 24 6 -0.000000587 -0.000001224 -0.000000479 25 6 -0.000000328 -0.000000831 -0.000000539 26 6 -0.000000215 0.000000534 0.000000265 27 6 -0.000000070 0.000000389 -0.000000035 28 6 -0.000000238 0.000000553 0.000000328 29 6 -0.000000015 0.000001001 0.000000201 30 6 0.000000217 0.000001124 0.000000524 31 6 0.000000059 0.000000906 0.000000722 32 1 0.000001001 -0.000001044 0.000000177 33 1 0.000000925 0.000000181 0.000000652 34 1 -0.000000119 -0.000000120 -0.000000185 35 1 -0.000000060 0.000001022 0.000000292 36 1 0.000000004 0.000000277 0.000000087 37 1 0.000000044 -0.000000419 -0.000000151 38 1 -0.000000030 -0.000001153 -0.000000552 39 1 -0.000000712 -0.000001399 -0.000000939 40 1 -0.000000588 -0.000000666 -0.000000604 41 1 -0.000000297 0.000000126 -0.000000206 42 1 -0.000000073 0.000001109 0.000000410 43 1 0.000000266 0.000001413 0.000000714 44 1 0.000000627 0.000000520 0.000000492 45 1 0.000000558 0.000000071 0.000000346 46 1 -0.000000805 0.000000537 -0.000000299 47 1 -0.000000785 0.000000999 -0.000000086 48 1 -0.000000621 0.000001019 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002133 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000553 RMS 0.000000127 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 54 DE= 9.55D-12 DEPred=-1.67D-11 R=-5.72D-01 Trust test=-5.72D-01 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00233 0.00299 0.00403 0.00578 Eigenvalues --- 0.00847 0.01003 0.01250 0.01511 0.01647 Eigenvalues --- 0.01821 0.01903 0.02052 0.02118 0.02126 Eigenvalues --- 0.02176 0.02186 0.02219 0.02221 0.02233 Eigenvalues --- 0.02238 0.02241 0.02262 0.02264 0.02271 Eigenvalues --- 0.02290 0.02297 0.02306 0.02346 0.02438 Eigenvalues --- 0.02497 0.02530 0.02730 0.03223 0.04327 Eigenvalues --- 0.04648 0.04955 0.05176 0.05436 0.05518 Eigenvalues --- 0.05613 0.05998 0.06664 0.06738 0.07033 Eigenvalues --- 0.07297 0.08371 0.08555 0.09541 0.12662 Eigenvalues --- 0.15019 0.15462 0.15837 0.15959 0.15988 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16023 0.16089 0.16280 0.17249 0.17335 Eigenvalues --- 0.18766 0.19305 0.21209 0.21926 0.22022 Eigenvalues --- 0.22653 0.23050 0.23205 0.23400 0.23710 Eigenvalues --- 0.24125 0.24553 0.24870 0.24974 0.24993 Eigenvalues --- 0.25111 0.25447 0.25732 0.25904 0.26458 Eigenvalues --- 0.27850 0.29361 0.29525 0.30199 0.31127 Eigenvalues --- 0.32491 0.33051 0.33971 0.34536 0.34630 Eigenvalues --- 0.34708 0.34846 0.34945 0.35142 0.35497 Eigenvalues --- 0.35533 0.35571 0.35595 0.35617 0.35673 Eigenvalues --- 0.35854 0.35948 0.36033 0.36284 0.36465 Eigenvalues --- 0.38452 0.40406 0.40540 0.42518 0.42753 Eigenvalues --- 0.43342 0.43636 0.45694 0.46104 0.46910 Eigenvalues --- 0.47037 0.47268 0.47475 0.47529 0.47954 Eigenvalues --- 0.48275 0.48655 0.50033 0.51411 0.51959 Eigenvalues --- 0.52694 0.53343 0.54005 0.55785 0.60008 Eigenvalues --- 0.64992 0.66897 1.30377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-3.43515196D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28959595D-03 Quartic linear search produced a step of -0.51304. Iteration 1 RMS(Cart)= 0.00001426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 -0.00000 0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 -0.00000 -0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 0.00000 -0.00000 0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 -0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 -0.00000 -0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 0.00000 -0.00000 0.00000 0.00000 2.64246 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 -0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 0.00000 0.00000 -0.00000 0.00000 1.86281 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11318 -0.00000 -0.00000 0.00000 0.00000 2.11318 A5 2.25997 0.00000 0.00000 -0.00000 -0.00000 2.25997 A6 1.79151 0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 -0.00000 -0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 -0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 -0.00000 -0.00000 0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89735 -0.00000 -0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 -0.00000 -0.00000 0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 -0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 -0.00000 0.00000 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0.00427 0.00000 -0.00000 0.00000 0.00000 0.00427 D101 -3.12672 0.00000 0.00000 0.00000 0.00000 -3.12672 D102 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D103 0.00018 0.00000 -0.00000 0.00000 -0.00000 0.00018 D104 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D105 -0.01164 -0.00000 -0.00000 0.00000 -0.00000 -0.01164 D106 3.12677 -0.00000 -0.00000 -0.00000 -0.00000 3.12677 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D110 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D111 -0.00074 0.00000 0.00000 -0.00000 0.00000 -0.00074 D112 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D116 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D117 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D120 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 D121 3.13817 -0.00000 -0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 -0.00000 -0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.408839D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978053 7.926419 6.673591 2 9 0 -1.989413 10.819159 2.821707 3 9 0 2.367583 9.376289 -0.054886 4 8 0 1.084483 8.418438 4.469837 5 7 0 1.125868 11.197412 5.089304 6 7 0 2.143102 10.918416 5.935848 7 7 0 2.702411 12.622722 4.566925 8 7 0 -0.492323 7.381526 6.489976 9 7 0 3.769269 4.254721 11.990177 10 6 0 3.060281 11.796380 5.583927 11 6 0 1.480535 12.212801 4.284070 12 6 0 -0.101832 10.427942 5.115860 13 6 0 -0.055091 9.191355 4.179647 14 6 0 -1.351170 8.339216 4.373843 15 6 0 -1.368878 7.117867 3.443960 16 6 0 -1.478313 7.879551 5.803318 17 6 0 -2.193843 7.228699 8.034139 18 6 0 -0.874523 7.012765 7.765488 19 6 0 2.985380 4.722541 11.278674 20 6 0 0.121030 6.429867 8.682281 21 6 0 -0.114482 6.371373 10.060186 22 6 0 0.818195 5.810062 10.914169 23 6 0 2.013891 5.301899 10.397288 24 6 0 2.264440 5.361967 9.023821 25 6 0 1.322516 5.922455 8.178014 26 6 0 0.069758 9.649391 2.729938 27 6 0 1.178928 9.295019 1.966156 28 6 0 1.283346 9.734476 0.658323 29 6 0 0.320500 10.524936 0.057870 30 6 0 -0.791301 10.885717 0.808377 31 6 0 -0.893038 10.445736 2.114684 32 1 0 4.018735 11.847739 6.081334 33 1 0 0.825692 12.618028 3.526323 34 1 0 0.912956 7.973624 5.322937 35 1 0 -2.207701 8.974697 4.140634 36 1 0 -2.744108 7.002914 8.934751 37 1 0 -1.027586 6.782127 10.475285 38 1 0 0.628843 5.770821 11.980415 39 1 0 3.191738 4.967811 8.624686 40 1 0 1.511306 5.963671 7.112573 41 1 0 1.953986 8.677622 2.398866 42 1 0 0.440846 10.847482 -0.969069 43 1 0 -1.579808 11.502650 0.394568 44 1 0 -0.929719 11.081073 4.841292 45 1 0 -0.240080 10.104666 6.146837 46 1 0 -0.486699 6.499197 3.616865 47 1 0 -2.259815 6.513968 3.627448 48 1 0 -1.377200 7.427800 2.397706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917557 0.000000 3 F 8.714949 5.416648 0.000000 4 O 4.647883 4.234222 4.799681 0.000000 5 N 5.481927 3.871698 5.596520 2.847480 0.000000 6 N 5.976833 5.175463 6.190109 3.085409 1.352495 7 N 7.665570 5.320887 5.657966 4.505898 2.188579 8 N 2.551367 5.245456 7.415751 2.764502 4.375090 9 N 9.342045 12.661561 13.163538 9.005561 10.139555 10 C 7.254339 5.838170 6.175183 4.068841 2.084555 11 C 6.630376 4.015132 5.259201 3.819497 1.343580 12 C 4.117862 2.996523 5.825856 2.421321 1.449150 13 C 4.045186 2.869730 4.882091 1.407210 2.499280 14 C 2.847101 2.994428 5.875227 2.438832 3.849270 15 C 3.697798 3.804186 5.594956 2.960218 5.057034 16 C 1.734587 4.218119 7.165870 2.938791 4.277823 17 C 1.718398 6.332665 9.531583 4.986697 5.953420 18 C 2.540047 6.338185 8.789525 4.083496 5.354885 19 C 8.187439 11.551521 12.267381 7.977050 9.148226 20 C 3.984823 7.620117 9.490337 4.756821 6.053814 21 C 4.699706 8.700216 10.839965 6.072890 7.038380 22 C 6.072311 9.922785 11.637815 6.957294 7.940230 23 C 6.758219 10.190978 11.223800 6.761013 7.982503 24 C 6.291560 9.292063 9.927151 5.610088 7.129459 25 C 4.977354 7.977257 8.988981 4.476290 6.115879 26 C 5.273536 2.370014 3.620750 2.360542 3.013029 27 C 6.427558 3.618475 2.346085 2.654380 3.657317 28 C 7.590259 4.070346 1.346305 4.037219 4.668893 29 C 7.835847 3.614009 2.350033 4.948380 5.139666 30 C 6.923876 2.343800 3.605848 4.797115 4.700960 31 C 5.610514 1.356969 4.059853 3.683378 3.672786 32 H 8.042547 6.912380 6.818179 4.792375 3.126616 33 H 6.810651 3.414268 5.070636 4.312046 2.133346 34 H 4.119034 4.772523 5.744945 0.977272 3.239247 35 H 2.847490 2.277995 6.220682 3.355037 4.117416 36 H 2.453658 7.245868 10.610177 6.049568 6.881714 37 H 4.423416 8.706320 11.364038 6.572957 7.289781 38 H 6.768951 10.780674 12.683497 7.976608 8.785348 39 H 7.115226 9.734329 9.769793 5.797423 7.454842 40 H 4.919292 7.364940 7.984462 3.632095 5.624431 41 H 6.569824 4.507258 2.584588 2.261003 3.778039 42 H 8.867453 4.502992 2.590841 5.991345 6.107011 43 H 7.360071 2.554592 4.506142 5.763561 5.427191 44 H 4.183877 2.295708 6.144188 3.359258 2.073761 45 H 3.538181 3.824547 6.766964 2.722161 2.044085 46 H 4.193730 4.642467 5.468669 2.622911 5.180894 47 H 3.433637 4.388281 6.570029 3.939665 5.961083 48 H 4.592879 3.472160 4.882132 3.366746 5.264980 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445460 6.432308 0.000000 9 N 9.148997 11.236828 7.628256 0.000000 10 C 1.317531 1.358383 5.738716 9.920652 0.000000 11 C 2.200636 1.319478 5.665635 11.311651 2.087733 12 C 2.439811 3.603078 3.364718 10.017501 3.477164 13 C 3.301368 4.419058 2.967201 10.000024 4.296940 14 C 4.615417 5.900612 2.476451 10.045424 5.733863 15 C 5.743490 6.938290 3.180578 10.374776 6.788622 16 C 4.729367 6.442421 1.300655 8.885591 5.999043 17 C 6.068437 8.067860 2.302816 7.749419 7.380587 18 C 5.263815 7.382200 1.381663 6.857085 6.566952 19 C 8.224603 10.370175 6.488163 1.157399 9.081573 20 C 5.637263 7.870904 2.467399 5.383595 6.858459 21 C 6.540829 8.785794 3.729554 4.825826 7.716652 22 C 7.254952 9.500006 4.874468 3.505099 8.323126 23 C 7.174009 9.384117 5.086555 2.591376 8.151176 24 C 6.358020 8.530786 4.254260 3.505677 7.339476 25 C 5.537174 7.735481 2.876109 4.827062 6.652227 26 C 4.023312 4.375623 4.426854 11.337587 4.658116 27 C 4.395852 4.489834 5.188400 11.515011 4.783782 28 C 5.476602 5.062892 6.534336 12.830372 5.627657 29 C 6.166631 5.514144 7.205117 13.913647 6.297641 30 C 5.907855 5.417554 6.682014 13.776849 6.202408 31 C 4.903353 4.866211 5.356597 12.553531 5.430342 32 H 2.098287 2.150987 6.361108 9.624479 1.081058 33 H 3.229561 2.145914 6.159656 12.257503 3.146780 34 H 3.249726 5.038632 1.920253 8.151126 4.392333 35 H 5.092183 6.131803 3.316643 10.936986 6.147896 36 H 6.943298 8.962405 3.345265 7.701446 8.239919 37 H 6.911486 9.106819 4.065523 5.629609 8.110412 38 H 8.082543 10.305730 5.830635 3.487252 9.117802 39 H 6.613560 8.677703 4.894416 3.488348 7.476152 40 H 5.131602 7.227864 2.532286 5.640029 6.225478 41 H 4.191321 4.563380 4.939786 10.716836 4.592947 42 H 7.112003 6.238058 8.277742 14.915930 7.120646 43 H 6.701282 6.082805 7.437761 14.683435 6.967507 44 H 3.265998 3.955291 4.073834 10.944685 4.121076 45 H 2.527105 4.182700 2.756241 9.189198 3.751153 46 H 5.641191 6.969261 3.005545 9.657292 6.671623 47 H 6.641803 7.926107 3.474298 10.554112 7.748233 48 H 6.090598 6.952406 4.187102 11.338875 6.994836 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390897 1.551717 0.000000 14 C 4.799091 2.544447 1.563226 0.000000 15 C 5.897736 3.918832 2.562543 1.535151 0.000000 16 C 5.462596 2.976843 2.526401 1.506936 2.481674 17 C 7.239154 4.809159 4.825287 3.916773 4.665039 18 C 6.686325 4.391015 4.275042 3.672863 4.350981 19 C 10.358236 8.947780 8.922497 8.919793 9.277925 20 C 7.391538 5.362241 5.284936 4.937167 5.489369 21 C 8.368386 6.395488 6.522007 6.142988 6.775338 22 C 9.240778 7.469381 7.586143 7.340206 7.892886 23 C 9.242103 7.658073 7.620211 7.538622 7.942898 24 C 8.367417 6.821694 6.596246 6.599920 6.886147 25 C 7.399745 5.630717 5.345134 5.240329 5.575291 26 C 3.313109 2.515593 1.525463 2.537325 2.998018 27 C 3.738603 3.583922 2.536354 3.621038 3.662678 28 C 4.396251 4.719030 3.806062 4.763666 4.651957 29 C 4.696311 5.076518 4.348396 5.118543 5.091928 30 C 4.359224 4.386266 3.844258 4.417088 4.634284 31 C 3.669142 3.103769 2.557283 3.122677 3.614984 32 H 3.131435 4.463971 5.221958 6.637857 7.638966 33 H 1.080374 2.860665 3.597873 4.874961 5.922389 34 H 4.401365 2.663898 1.930569 2.482077 3.077278 35 H 4.910090 2.738187 2.163838 1.091726 2.153322 36 H 8.162068 5.770300 5.884820 4.952560 5.661559 37 H 8.608951 6.547704 6.810668 6.305302 7.047605 38 H 10.072647 8.327351 8.545163 8.269042 8.869976 39 H 8.617368 7.278220 6.938198 7.076302 7.229237 40 H 6.859519 5.149640 4.633962 4.619267 4.804825 41 H 4.034309 3.830414 2.733403 3.865115 3.816606 42 H 5.526347 6.123469 5.431204 6.168422 6.054747 43 H 4.999824 5.062609 4.689741 5.088637 5.345055 44 H 2.720410 1.089663 2.184899 2.813167 4.225210 45 H 3.297674 1.089281 2.176740 2.737671 4.183383 46 H 6.079510 4.222575 2.784012 2.169331 1.091277 47 H 6.848217 4.710780 3.511999 2.171237 1.091848 48 H 5.883983 4.244499 2.834328 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717580 3.027147 2.500937 3.716518 1.399110 22 C 5.973067 4.402212 3.771734 2.451991 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933604 3.763194 2.452139 2.418940 25 C 4.161015 3.753898 2.487154 3.717392 1.398328 26 C 3.869693 6.254453 5.761964 10.288615 6.767448 27 C 4.877325 7.243320 6.561829 10.530614 7.377980 28 C 6.126865 8.530675 7.910493 11.866266 8.755302 29 C 6.576015 8.989325 8.553994 12.910300 9.549338 30 C 5.870132 8.219035 7.962918 12.723018 9.093146 31 C 4.531432 6.861586 6.611900 11.479364 7.764590 32 H 6.785377 7.984053 7.082183 8.879674 7.163125 33 H 5.739887 7.647409 7.230506 11.273949 8.085406 34 H 2.440857 4.190194 3.175592 7.094736 3.780942 35 H 2.120347 4.267093 4.331986 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820246 2.742039 2.723899 4.581619 2.158302 38 H 6.858818 5.066169 4.644152 2.672938 3.401457 39 H 6.184474 5.870676 4.631904 2.673274 3.401496 40 H 3.784517 4.022152 2.686834 4.590174 2.148067 41 H 4.899785 7.145640 6.290695 9.775349 6.920509 42 H 7.639176 10.054597 9.629524 13.928272 10.619141 43 H 6.510893 8.775349 8.659501 13.611561 9.864693 44 H 3.387653 5.160723 5.010499 9.858947 6.122988 45 H 2.569506 3.956044 3.547168 8.105962 4.479176 46 H 2.769341 4.791536 4.198242 8.597393 5.102213 47 H 2.685139 4.464764 4.392176 9.447886 5.588097 48 H 3.436932 5.698765 5.407220 10.257784 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031929 9.070955 9.025995 7.925376 6.718704 27 C 8.702525 9.609474 9.366225 8.152170 7.069795 28 C 10.082629 10.990894 10.725151 9.490149 8.430824 29 C 10.839171 11.846391 11.706890 10.527271 9.387418 30 C 10.316654 11.422774 11.445319 10.360641 9.133112 31 C 8.963124 10.092013 10.174027 9.140599 7.882432 32 H 7.931288 8.369784 8.092891 7.334918 6.839200 33 H 9.088234 10.046329 10.106815 9.216447 8.167972 34 H 5.105327 5.995986 5.839453 4.726923 3.539280 35 H 6.797055 8.065465 8.393867 7.543035 6.170823 36 H 2.929229 4.246291 5.260325 5.271261 4.275216 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403496 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263968 9.056672 8.681812 7.414849 6.433371 42 H 11.915888 12.912371 12.744490 11.544445 10.426043 43 H 11.040895 12.199098 12.305218 11.267220 10.007203 44 H 7.076916 8.229131 8.540069 7.772025 6.543517 45 H 5.409949 6.503155 6.798036 6.086284 4.904924 46 H 6.455329 7.445018 7.325340 6.172296 4.940645 47 H 6.782544 7.941406 8.097185 7.135603 5.821566 48 H 7.837353 8.942426 8.944958 7.838024 6.554884 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626634 5.613874 6.430963 7.190888 7.201806 33 H 3.165196 3.687992 4.092644 4.082452 3.605939 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762625 4.037353 4.989104 5.046187 4.094157 36 H 7.308993 8.318970 9.601097 10.029730 9.215615 37 H 8.331613 9.142681 10.508545 11.151166 10.504494 38 H 10.046254 10.630520 12.013688 12.839150 12.369050 39 H 8.149355 8.192201 9.477657 10.607355 10.582102 40 H 5.905089 6.139541 7.478521 8.484810 8.322945 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739796 3.987830 4.920183 4.975285 4.040016 45 H 3.460993 4.488564 5.708034 6.129144 5.423379 46 H 3.319639 3.649079 4.727902 5.433654 5.217465 47 H 4.007906 4.724309 5.633947 5.957162 5.405172 48 H 2.671990 3.194766 3.927430 4.236658 3.850510 31 32 33 34 35 31 C 0.000000 32 H 6.467259 0.000000 33 H 3.108956 4.161364 0.000000 34 H 4.434619 5.022927 4.980555 0.000000 35 H 2.827856 7.126654 4.780451 3.484033 0.000000 36 H 7.860839 8.794905 8.574617 5.230831 5.211450 37 H 9.129063 8.392413 9.261774 5.633122 6.806456 38 H 11.022867 9.122470 10.880932 7.018196 8.931572 39 H 9.437858 7.381461 9.493012 5.012913 8.081818 40 H 7.130825 6.478650 7.590238 2.756942 5.632913 41 H 3.363411 5.279527 4.251000 3.182696 4.521244 42 H 3.383811 7.969315 4.846801 6.933346 6.052371 43 H 2.132492 7.987620 4.103460 6.554138 4.562654 44 H 2.799891 5.158748 2.678216 3.644677 2.561441 45 H 4.098895 4.602184 3.784171 2.559227 3.028732 46 H 4.242267 7.414813 6.258646 2.653988 3.060111 47 H 4.428920 8.595979 6.840330 3.882236 2.514211 48 H 3.069601 7.888035 5.750214 3.754959 2.473948 36 37 38 39 40 36 H 0.000000 37 H 2.316990 0.000000 38 H 4.708602 2.455996 0.000000 39 H 6.282678 4.951682 4.298159 0.000000 40 H 4.744355 4.292281 4.950941 2.470237 0.000000 41 H 8.221589 8.815397 10.100079 7.352248 5.457154 42 H 11.091000 12.233423 13.910319 11.583525 9.503180 43 H 9.723063 11.144916 13.113500 11.541517 9.239419 44 H 6.056384 7.087482 9.032994 8.286884 6.107792 45 H 4.864513 5.513157 7.319008 6.656154 4.598678 46 H 5.799097 6.885531 8.468999 6.399555 4.061870 47 H 5.351735 6.962986 8.869536 7.555290 5.164327 48 H 6.691930 8.110883 9.929658 8.105678 5.719888 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478591 5.974387 4.513723 0.000000 45 H 4.571397 7.186901 6.069418 1.770147 0.000000 46 H 3.490846 6.387387 6.050837 4.763305 4.411461 47 H 4.893561 6.870290 5.983383 4.909279 4.829054 48 H 3.557929 5.131733 4.545109 4.417890 4.744959 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299189 0.0724516 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4532550825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40162.chk" B after Tr= 0.000033 -0.000015 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000013 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2255. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1111 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1111 585. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000799 0.000000311 2 9 0.000000284 0.000001140 0.000000660 3 9 -0.000000370 0.000000409 -0.000000053 4 8 -0.000000125 0.000000074 -0.000000139 5 7 0.000000713 -0.000000259 0.000000265 6 7 0.000000616 -0.000000464 0.000000347 7 7 0.000001113 -0.000000562 0.000000403 8 7 -0.000000155 0.000000047 -0.000000074 9 7 -0.000000506 -0.000002085 -0.000001145 10 6 0.000000948 -0.000000781 0.000000247 11 6 0.000000856 -0.000000026 0.000000637 12 6 0.000000470 0.000000193 0.000000397 13 6 0.000000063 0.000000339 0.000000153 14 6 -0.000000219 0.000000604 0.000000168 15 6 -0.000000531 0.000000854 -0.000000074 16 6 -0.000000090 0.000000406 0.000000124 17 6 -0.000000133 0.000000144 0.000000012 18 6 -0.000000141 0.000000001 -0.000000222 19 6 -0.000000308 -0.000001815 -0.000000862 20 6 -0.000000240 -0.000000533 -0.000000326 21 6 -0.000000080 -0.000000587 -0.000000328 22 6 -0.000000270 -0.000001086 -0.000000501 23 6 -0.000000373 -0.000001322 -0.000000751 24 6 -0.000000445 -0.000001127 -0.000000859 25 6 -0.000000487 -0.000000831 -0.000000592 26 6 -0.000000032 0.000000522 0.000000232 27 6 -0.000000175 0.000000400 0.000000053 28 6 -0.000000184 0.000000608 0.000000071 29 6 -0.000000046 0.000000933 0.000000407 30 6 0.000000155 0.000001135 0.000000525 31 6 0.000000278 0.000000931 0.000000397 32 1 0.000000978 -0.000001134 0.000000187 33 1 0.000000917 0.000000196 0.000000653 34 1 -0.000000186 -0.000000193 -0.000000135 35 1 -0.000000049 0.000000858 0.000000361 36 1 -0.000000061 0.000000230 0.000000055 37 1 0.000000063 -0.000000525 -0.000000166 38 1 -0.000000069 -0.000001242 -0.000000509 39 1 -0.000000629 -0.000001342 -0.000000932 40 1 -0.000000515 -0.000000588 -0.000000566 41 1 -0.000000276 0.000000082 -0.000000140 42 1 -0.000000052 0.000001098 0.000000398 43 1 0.000000280 0.000001407 0.000000724 44 1 0.000000673 0.000000477 0.000000609 45 1 0.000000518 0.000000006 0.000000326 46 1 -0.000000773 0.000000543 -0.000000240 47 1 -0.000000758 0.000001047 -0.000000101 48 1 -0.000000617 0.000001018 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002085 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000034 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 55 DE= 5.00D-12 DEPred=-3.41D-11 R=-1.47D-01 Trust test=-1.47D-01 RLast= 4.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00278 0.00296 0.00393 0.00408 Eigenvalues --- 0.00847 0.00996 0.01246 0.01504 0.01646 Eigenvalues --- 0.01821 0.01905 0.02042 0.02118 0.02125 Eigenvalues --- 0.02176 0.02186 0.02219 0.02221 0.02232 Eigenvalues --- 0.02237 0.02241 0.02262 0.02264 0.02270 Eigenvalues --- 0.02287 0.02296 0.02300 0.02346 0.02453 Eigenvalues --- 0.02495 0.02538 0.02733 0.03222 0.04349 Eigenvalues --- 0.04653 0.04959 0.05174 0.05446 0.05521 Eigenvalues --- 0.05612 0.05991 0.06738 0.06824 0.07152 Eigenvalues --- 0.07327 0.08401 0.08549 0.09540 0.12670 Eigenvalues --- 0.15036 0.15506 0.15844 0.15960 0.15993 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16023 0.16088 0.16270 0.17287 0.17378 Eigenvalues --- 0.18754 0.19340 0.21163 0.22015 0.22027 Eigenvalues --- 0.22507 0.23033 0.23294 0.23381 0.23712 Eigenvalues --- 0.24127 0.24551 0.24872 0.24975 0.24993 Eigenvalues --- 0.25117 0.25634 0.25735 0.25899 0.26824 Eigenvalues --- 0.27946 0.29440 0.29506 0.30221 0.31086 Eigenvalues --- 0.32541 0.33062 0.33965 0.34538 0.34634 Eigenvalues --- 0.34712 0.34851 0.34952 0.35144 0.35494 Eigenvalues --- 0.35534 0.35572 0.35597 0.35613 0.35671 Eigenvalues --- 0.35852 0.35950 0.36038 0.36282 0.36475 Eigenvalues --- 0.38530 0.40423 0.40562 0.42448 0.42762 Eigenvalues --- 0.43380 0.43738 0.45807 0.46104 0.46896 Eigenvalues --- 0.47039 0.47271 0.47429 0.47544 0.47961 Eigenvalues --- 0.48321 0.48661 0.49955 0.51330 0.51958 Eigenvalues --- 0.52733 0.53320 0.54000 0.55860 0.60052 Eigenvalues --- 0.65166 0.66917 1.30393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.15397977D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29268387D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 -0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 -0.00000 0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 -0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 -0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 0.00000 0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 -0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 -0.00000 0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86985 0.00000 0.00000 -0.00000 -0.00000 1.86985 A24 1.91185 0.00000 0.00000 0.00000 0.00000 1.91185 A25 1.91406 -0.00000 0.00000 0.00000 0.00000 1.91406 A26 1.92793 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 -0.00000 0.00000 -0.00000 -0.00000 1.94766 A28 1.93272 0.00000 0.00000 -0.00000 -0.00000 1.93272 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90145 0.00000 0.00000 0.00000 0.00000 1.90145 A32 1.89019 -0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92382 -0.00000 0.00000 -0.00000 -0.00000 1.92382 A34 1.92587 0.00000 0.00000 0.00000 0.00000 1.92587 A35 1.93359 -0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A37 1.89557 0.00000 0.00000 0.00000 0.00000 1.89557 A38 1.88809 -0.00000 0.00000 -0.00000 -0.00000 1.88809 A39 1.98330 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14199 -0.00000 0.00000 0.00000 0.00000 2.14199 A41 2.15752 0.00000 0.00000 -0.00000 -0.00000 2.15752 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10941 -0.00000 0.00000 0.00000 0.00000 2.10941 A44 2.24536 0.00000 0.00000 0.00000 0.00000 2.24536 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A47 2.20649 -0.00000 0.00000 -0.00000 -0.00000 2.20649 A48 2.11244 -0.00000 0.00000 0.00000 0.00000 2.11244 A49 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A50 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A51 2.10757 0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09802 0.00000 0.00000 0.00000 0.00000 2.09802 A53 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08948 -0.00000 0.00000 -0.00000 -0.00000 2.08948 A55 2.09928 0.00000 0.00000 -0.00000 -0.00000 2.09928 A56 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09440 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12217 A78 2.07931 -0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12245 -0.00000 0.00000 -0.00000 -0.00000 2.12245 A80 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A81 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A82 2.05365 -0.00000 0.00000 -0.00000 -0.00000 2.05365 A83 2.15154 0.00000 0.00000 0.00000 0.00000 2.15154 A84 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D2 3.11345 -0.00000 0.00000 -0.00000 -0.00000 3.11345 D3 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11453 0.00000 0.00000 0.00000 0.00000 -3.11453 D5 1.27071 0.00000 0.00000 0.00001 0.00001 1.27072 D6 -0.83676 -0.00000 0.00000 0.00001 0.00001 -0.83675 D7 -2.93556 0.00000 0.00000 0.00001 0.00001 -2.93556 D8 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D9 3.11821 -0.00000 0.00000 -0.00001 -0.00001 3.11820 D10 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D11 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0.00000 0.00000 0.00061 D121 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 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 0.000012 0.000004 NO Predicted change in Energy=-6.340587D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978049 7.926429 6.673595 2 9 0 -1.989421 10.819155 2.821699 3 9 0 2.367583 9.376290 -0.054885 4 8 0 1.084484 8.418452 4.469841 5 7 0 1.125862 11.197418 5.089306 6 7 0 2.143082 10.918431 5.935871 7 7 0 2.702422 12.622708 4.566924 8 7 0 -0.492321 7.381530 6.489977 9 7 0 3.769267 4.254705 11.990170 10 6 0 3.060272 11.796382 5.583947 11 6 0 1.480547 12.212792 4.284061 12 6 0 -0.101841 10.427952 5.115856 13 6 0 -0.055093 9.191363 4.179647 14 6 0 -1.351169 8.339218 4.373844 15 6 0 -1.368868 7.117865 3.443966 16 6 0 -1.478311 7.879556 5.803321 17 6 0 -2.193839 7.228706 8.034142 18 6 0 -0.874520 7.012770 7.765490 19 6 0 2.985380 4.722529 11.278668 20 6 0 0.121032 6.429869 8.682281 21 6 0 -0.114477 6.371376 10.060186 22 6 0 0.818198 5.810061 10.914167 23 6 0 2.013891 5.301892 10.397285 24 6 0 2.264438 5.361959 9.023816 25 6 0 1.322514 5.922450 8.178012 26 6 0 0.069755 9.649394 2.729937 27 6 0 1.178927 9.295024 1.966156 28 6 0 1.283344 9.734476 0.658323 29 6 0 0.320496 10.524931 0.057865 30 6 0 -0.791307 10.885710 0.808371 31 6 0 -0.893044 10.445734 2.114679 32 1 0 4.018720 11.847742 6.081366 33 1 0 0.825717 12.618009 3.526297 34 1 0 0.912957 7.973636 5.322940 35 1 0 -2.207703 8.974692 4.140632 36 1 0 -2.744104 7.002922 8.934754 37 1 0 -1.027579 6.782135 10.475287 38 1 0 0.628849 5.770820 11.980414 39 1 0 3.191733 4.967798 8.624679 40 1 0 1.511303 5.963666 7.112570 41 1 0 1.953987 8.677631 2.398869 42 1 0 0.440842 10.847474 -0.969074 43 1 0 -1.579816 11.502639 0.394558 44 1 0 -0.929725 11.081084 4.841281 45 1 0 -0.240095 10.104679 6.146833 46 1 0 -0.486689 6.499199 3.616877 47 1 0 -2.259805 6.513965 3.627451 48 1 0 -1.377186 7.427795 2.397710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917556 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647881 4.234222 4.799681 0.000000 5 N 5.481918 3.871707 5.596524 2.847472 0.000000 6 N 5.976813 5.175472 6.190133 3.085411 1.352495 7 N 7.665563 5.320903 5.657956 4.505875 2.188579 8 N 2.551367 5.245459 7.415750 2.764503 4.375088 9 N 9.342045 12.661570 13.163537 9.005565 10.139565 10 C 7.254323 5.838184 6.175199 4.068830 2.084555 11 C 6.630374 4.015147 5.259184 3.819475 1.343580 12 C 4.117857 2.996524 5.825856 2.421320 1.449150 13 C 4.045183 2.869731 4.882091 1.407210 2.499278 14 C 2.847101 2.994430 5.875226 2.438832 3.849270 15 C 3.697803 3.804188 5.594953 2.960217 5.057032 16 C 1.734587 4.218121 7.165869 2.938791 4.277819 17 C 1.718397 6.332667 9.531581 4.986697 5.953415 18 C 2.540047 6.338189 8.789523 4.083496 5.354882 19 C 8.187439 11.551529 12.267379 7.977054 9.148235 20 C 3.984823 7.620123 9.490335 4.756822 6.053815 21 C 4.699706 8.700221 10.839962 6.072890 7.038378 22 C 6.072311 9.922792 11.637813 6.957295 7.940231 23 C 6.758219 10.190986 11.223799 6.761016 7.982509 24 C 6.291560 9.292070 9.927150 5.610093 7.129468 25 C 4.977353 7.977263 8.988980 4.476295 6.115886 26 C 5.273534 2.370014 3.620750 2.360542 3.013033 27 C 6.427556 3.618475 2.346085 2.654380 3.657319 28 C 7.590257 4.070346 1.346305 4.037219 4.668899 29 C 7.835847 3.614009 2.350033 4.948380 5.139674 30 C 6.923875 2.343800 3.605848 4.797116 4.700969 31 C 5.610513 1.356969 4.059852 3.683378 3.672794 32 H 8.042525 6.912393 6.818204 4.792367 3.126617 33 H 6.810657 3.414285 5.070596 4.312019 2.133346 34 H 4.119032 4.772524 5.744944 0.977273 3.239241 35 H 2.847489 2.277998 6.220682 3.355038 4.117420 36 H 2.453658 7.245869 10.610175 6.049567 6.881707 37 H 4.423416 8.706325 11.364035 6.572955 7.289775 38 H 6.768951 10.780681 12.683494 7.976608 8.785348 39 H 7.115226 9.734337 9.769793 5.797430 7.454853 40 H 4.919291 7.364945 7.984462 3.632103 5.624440 41 H 6.569822 4.507258 2.584588 2.261003 3.778038 42 H 8.867452 4.502992 2.590840 5.991345 6.107020 43 H 7.360071 2.554592 4.506142 5.763561 5.427202 44 H 4.183880 2.295708 6.144184 3.359257 2.073762 45 H 3.538170 3.824544 6.766967 2.722163 2.044084 46 H 4.193732 4.642471 5.468671 2.622912 5.180891 47 H 3.433646 4.388281 6.570024 3.939666 5.961082 48 H 4.592885 3.472163 4.882125 3.366742 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445453 6.432299 0.000000 9 N 9.149003 11.236824 7.628256 0.000000 10 C 1.317531 1.358383 5.738705 9.920649 0.000000 11 C 2.200636 1.319478 5.665631 11.311654 2.087734 12 C 2.439810 3.603078 3.364725 10.017517 3.477164 13 C 3.301373 4.419050 2.967203 10.000030 4.296939 14 C 4.615415 5.900608 2.476450 10.045423 5.733860 15 C 5.743491 6.938280 3.180572 10.374764 6.788617 16 C 4.729356 6.442413 1.300655 8.885591 5.999032 17 C 6.068418 8.067852 2.302816 7.749418 7.380570 18 C 5.263802 7.382191 1.381662 6.857085 6.566937 19 C 8.224606 10.370169 6.488162 1.157399 9.081567 20 C 5.637255 7.870896 2.467398 5.383595 6.858446 21 C 6.540814 8.785784 3.729553 4.825827 7.716634 22 C 7.254943 9.499998 4.874467 3.505100 8.323112 23 C 7.174009 9.384110 5.086555 2.591376 8.151168 24 C 6.358028 8.530780 4.254260 3.505678 7.339473 25 C 5.537179 7.735474 2.876109 4.827062 6.652222 26 C 4.023326 4.375621 4.426855 11.337592 4.658125 27 C 4.395871 4.489824 5.188399 11.515013 4.783792 28 C 5.476624 5.062888 6.534336 12.830373 5.627673 29 C 6.166653 5.514151 7.205117 13.913650 6.297661 30 C 5.907874 5.417567 6.682015 13.776854 6.202428 31 C 4.903367 4.866220 5.356600 12.553538 5.430357 32 H 2.098287 2.150987 6.361094 9.624470 1.081058 33 H 3.229561 2.145914 6.159655 12.257507 3.146781 34 H 3.249725 5.038613 1.920253 8.151129 4.392320 35 H 5.092183 6.131808 3.316644 10.936988 6.147898 36 H 6.943277 8.962398 3.345266 7.701446 8.239900 37 H 6.911464 9.106808 4.065522 5.629610 8.110389 38 H 8.082530 10.305722 5.830635 3.487253 9.117785 39 H 6.613576 8.677698 4.894416 3.488348 7.476155 40 H 5.131614 7.227857 2.532285 5.640030 6.225478 41 H 4.191339 4.563360 4.939784 10.716836 4.592951 42 H 7.112027 6.238067 8.277742 14.915932 7.120669 43 H 6.701300 6.082825 7.437763 14.683442 6.967529 44 H 3.265995 3.955296 4.073846 10.944706 4.121077 45 H 2.527099 4.182701 2.756249 9.189220 3.751150 46 H 5.641191 6.969246 3.005536 9.657275 6.671615 47 H 6.641802 7.926100 3.474295 10.554101 7.748227 48 H 6.090600 6.952396 4.187097 11.338862 6.994833 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390889 1.551717 0.000000 14 C 4.799089 2.544447 1.563226 0.000000 15 C 5.897729 3.918833 2.562542 1.535151 0.000000 16 C 5.462592 2.976843 2.526401 1.506936 2.481674 17 C 7.239153 4.809160 4.825287 3.916773 4.665039 18 C 6.686323 4.391020 4.275044 3.672862 4.350976 19 C 10.358238 8.947795 8.922503 8.919792 9.277914 20 C 7.391537 5.362250 5.284940 4.937167 5.489361 21 C 8.368384 6.395496 6.522009 6.142987 6.775332 22 C 9.240778 7.469391 7.586146 7.340205 7.892878 23 C 9.242104 7.658087 7.620217 7.538621 7.942887 24 C 8.367418 6.821709 6.596252 6.599919 6.886135 25 C 7.399745 5.630731 5.345140 5.240328 5.575280 26 C 3.313102 2.515593 1.525463 2.537325 2.998018 27 C 3.738586 3.583922 2.536354 3.621037 3.662676 28 C 4.396239 4.719030 3.806062 4.763665 4.651955 29 C 4.696310 5.076519 4.348396 5.118543 5.091927 30 C 4.359231 4.386267 3.844259 4.417088 4.634284 31 C 3.669148 3.103769 2.557283 3.122678 3.614985 32 H 3.131436 4.463971 5.221958 6.637852 7.638961 33 H 1.080374 2.860667 3.597860 4.874959 5.922378 34 H 4.401349 2.663900 1.930570 2.482075 3.077274 35 H 4.910096 2.738189 2.163838 1.091726 2.153322 36 H 8.162068 5.770300 5.884819 4.952560 5.661559 37 H 8.608950 6.547708 6.810668 6.305301 7.047601 38 H 10.072648 8.327361 8.545166 8.269041 8.869970 39 H 8.617369 7.278237 6.938205 7.076300 7.229223 40 H 6.859518 5.149655 4.633969 4.619265 4.804812 41 H 4.034285 3.830414 2.733403 3.865114 3.816603 42 H 5.526347 6.123469 5.431204 6.168422 6.054746 43 H 4.999837 5.062610 4.689741 5.088638 5.345056 44 H 2.720417 1.089663 2.184900 2.813173 4.225215 45 H 3.297676 1.089281 2.176740 2.737668 4.183381 46 H 6.079498 4.222576 2.784014 2.169331 1.091277 47 H 6.848211 4.710781 3.511999 2.171237 1.091848 48 H 5.883974 4.244498 2.834325 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717579 3.027147 2.500937 3.716518 1.399110 22 C 5.973066 4.402212 3.771734 2.451992 2.418991 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933603 3.763193 2.452139 2.418940 25 C 4.161015 3.753898 2.487154 3.717392 1.398328 26 C 3.869693 6.254453 5.761965 10.288619 6.767450 27 C 4.877324 7.243319 6.561828 10.530616 7.377980 28 C 6.126864 8.530674 7.910492 11.866267 8.755302 29 C 6.576015 8.989325 8.553994 12.910302 9.549339 30 C 5.870133 8.219036 7.962920 12.723023 9.093148 31 C 4.531432 6.861587 6.611902 11.479370 7.764594 32 H 6.785363 7.984029 7.082163 8.879663 7.163106 33 H 5.739888 7.647416 7.230509 11.273953 8.085409 34 H 2.440855 4.190193 3.175592 7.094740 3.780943 35 H 2.120347 4.267093 4.331987 9.797988 5.703132 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820246 2.742040 2.723899 4.581619 2.158302 38 H 6.858817 5.066169 4.644152 2.672939 3.401456 39 H 6.184473 5.870675 4.631904 2.673274 3.401496 40 H 3.784516 4.022152 2.686834 4.590174 2.148067 41 H 4.899783 7.145638 6.290694 9.775349 6.920508 42 H 7.639176 10.054597 9.629524 13.928274 10.619141 43 H 6.510894 8.775350 8.659503 13.611567 9.864696 44 H 3.387660 5.160732 5.010511 9.858966 6.123003 45 H 2.569503 3.956042 3.547174 8.105983 4.479189 46 H 2.769339 4.791532 4.198233 8.597376 5.102200 47 H 2.685141 4.464766 4.392173 9.447875 5.588091 48 H 3.436932 5.698766 5.407216 10.257772 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031930 9.070958 9.025999 7.925381 6.718708 27 C 8.702524 9.609474 9.366226 8.152172 7.069796 28 C 10.082628 10.990894 10.725152 9.490150 8.430825 29 C 10.839172 11.846392 11.706892 10.527273 9.387420 30 C 10.316657 11.422778 11.445323 10.360645 9.133116 31 C 8.963127 10.092017 10.174032 9.140604 7.882436 32 H 7.931262 8.369761 8.092876 7.334911 6.839191 33 H 9.088239 10.046335 10.106819 9.216448 8.167972 34 H 5.105326 5.995987 5.839456 4.726928 3.539285 35 H 6.797056 8.065467 8.393868 7.543035 6.170823 36 H 2.929230 4.246292 5.260324 5.271260 4.275215 37 H 1.083876 2.131768 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140590 1.082823 41 H 8.263966 9.056670 8.681811 7.414849 6.433372 42 H 11.915889 12.912372 12.744492 11.544446 10.426044 43 H 11.040899 12.199102 12.305224 11.267224 10.007207 44 H 7.076930 8.229147 8.540088 7.772044 6.543535 45 H 5.409959 6.503169 6.798055 6.086305 4.904944 46 H 6.455317 7.445004 7.325324 6.172278 4.940628 47 H 6.782540 7.941399 8.097175 7.135591 5.821555 48 H 7.837347 8.942417 8.944946 7.838010 6.554872 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626646 5.613889 6.430986 7.190915 7.201829 33 H 3.165177 3.687957 4.092610 4.082431 3.605933 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762625 4.037353 4.989104 5.046188 4.094158 36 H 7.308993 8.318970 9.601096 10.029729 9.215615 37 H 8.331613 9.142680 10.508543 11.151166 10.504496 38 H 10.046256 10.630520 12.013688 12.839152 12.369054 39 H 8.149360 8.192203 9.477658 10.607357 10.582106 40 H 5.905093 6.139543 7.478522 8.484811 8.322948 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739794 3.987827 4.920180 4.975282 4.040012 45 H 3.460993 4.488566 5.708035 6.129144 5.423378 46 H 3.319642 3.649081 4.727905 5.433657 5.217469 47 H 4.007904 4.724306 5.633944 5.957159 5.405169 48 H 2.671987 3.194760 3.927424 4.236655 3.850510 31 32 33 34 35 31 C 0.000000 32 H 6.467276 0.000000 33 H 3.108952 4.161364 0.000000 34 H 4.434619 5.022915 4.980536 0.000000 35 H 2.827857 7.126655 4.780460 3.484033 0.000000 36 H 7.860840 8.794879 8.574627 5.230830 5.211450 37 H 9.129065 8.392381 9.261782 5.633119 6.806458 38 H 11.022872 9.122444 10.880940 7.018196 8.931574 39 H 9.437864 7.381462 9.493011 5.012919 8.081818 40 H 7.130830 6.478648 7.590235 2.756950 5.632912 41 H 3.363411 5.279537 4.250960 3.182694 4.521244 42 H 3.383811 7.969345 4.846781 6.933345 6.052371 43 H 2.132492 7.987646 4.103466 6.554138 4.562655 44 H 2.799888 5.158748 2.678227 3.644682 2.561449 45 H 4.098893 4.602180 3.784177 2.559233 3.028728 46 H 4.242271 7.414805 6.258630 2.653983 3.060111 47 H 4.428919 8.595973 6.840324 3.882234 2.514210 48 H 3.069601 7.888033 5.750201 3.754953 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316991 0.000000 38 H 4.708602 2.455996 0.000000 39 H 6.282677 4.951682 4.298160 0.000000 40 H 4.744354 4.292281 4.950942 2.470237 0.000000 41 H 8.221587 8.815394 10.100076 7.352250 5.457156 42 H 11.090999 12.233423 13.910320 11.583527 9.503180 43 H 9.723064 11.144920 13.113505 11.541521 9.239422 44 H 6.056393 7.087493 9.033010 8.286904 6.107809 45 H 4.864510 5.513161 7.319020 6.656178 4.598699 46 H 5.799093 6.885522 8.468986 6.399536 4.061851 47 H 5.351737 6.962985 8.869531 7.555276 5.164314 48 H 6.691930 8.110880 9.929651 8.105662 5.719873 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478589 5.974383 4.513721 0.000000 45 H 4.571400 7.186902 6.069416 1.770147 0.000000 46 H 3.490846 6.387390 6.050841 4.763310 4.411459 47 H 4.893557 6.870286 5.983381 4.909285 4.829052 48 H 3.557921 5.131730 4.545110 4.417893 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724516 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4533056728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1360. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1360. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2445 2197. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000080 0.000000708 0.000000240 2 9 0.000000437 0.000001070 0.000000648 3 9 -0.000000368 0.000000411 -0.000000059 4 8 -0.000000156 -0.000000043 -0.000000075 5 7 0.000000760 0.000000099 0.000000450 6 7 0.000000873 -0.000000859 0.000000124 7 7 0.000000735 -0.000000317 0.000000579 8 7 -0.000000207 0.000000008 0.000000031 9 7 -0.000000468 -0.000002084 -0.000001115 10 6 0.000000879 -0.000000848 0.000000275 11 6 0.000001053 -0.000000162 0.000000352 12 6 0.000000411 0.000000189 0.000000409 13 6 0.000000126 0.000000294 0.000000175 14 6 -0.000000153 0.000000736 0.000000124 15 6 -0.000000589 0.000000810 -0.000000053 16 6 -0.000000181 0.000000386 0.000000031 17 6 -0.000000021 0.000000200 0.000000024 18 6 -0.000000132 -0.000000060 -0.000000167 19 6 -0.000000411 -0.000001774 -0.000000925 20 6 -0.000000247 -0.000000495 -0.000000364 21 6 -0.000000112 -0.000000709 -0.000000383 22 6 -0.000000156 -0.000001093 -0.000000506 23 6 -0.000000363 -0.000001322 -0.000000777 24 6 -0.000000485 -0.000001168 -0.000000754 25 6 -0.000000470 -0.000000711 -0.000000553 26 6 0.000000006 0.000000549 0.000000243 27 6 -0.000000102 0.000000350 -0.000000005 28 6 -0.000000140 0.000000559 0.000000104 29 6 -0.000000013 0.000000960 0.000000327 30 6 0.000000172 0.000001147 0.000000519 31 6 -0.000000025 0.000000995 0.000000551 32 1 0.000000996 -0.000001125 0.000000194 33 1 0.000000933 0.000000190 0.000000739 34 1 -0.000000182 -0.000000120 -0.000000211 35 1 -0.000000042 0.000000955 0.000000327 36 1 -0.000000039 0.000000249 0.000000054 37 1 0.000000062 -0.000000514 -0.000000160 38 1 -0.000000052 -0.000001237 -0.000000507 39 1 -0.000000632 -0.000001333 -0.000000921 40 1 -0.000000530 -0.000000611 -0.000000562 41 1 -0.000000293 0.000000082 -0.000000150 42 1 -0.000000046 0.000001106 0.000000399 43 1 0.000000284 0.000001427 0.000000743 44 1 0.000000611 0.000000457 0.000000564 45 1 0.000000496 0.000000048 0.000000377 46 1 -0.000000748 0.000000537 -0.000000269 47 1 -0.000000765 0.000001040 -0.000000073 48 1 -0.000000625 0.000001024 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002084 RMS 0.000000616 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 0.000000056 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 DE= -2.05D-11 DEPred=-6.34D-12 R= 3.23D+00 Trust test= 3.23D+00 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00189 0.00248 0.00295 0.00405 0.00436 Eigenvalues --- 0.00845 0.00992 0.01232 0.01517 0.01653 Eigenvalues --- 0.01822 0.01905 0.02046 0.02120 0.02126 Eigenvalues --- 0.02176 0.02186 0.02220 0.02222 0.02233 Eigenvalues --- 0.02237 0.02243 0.02262 0.02264 0.02271 Eigenvalues --- 0.02288 0.02295 0.02300 0.02347 0.02435 Eigenvalues --- 0.02506 0.02545 0.02739 0.03227 0.04340 Eigenvalues --- 0.04659 0.04976 0.05195 0.05445 0.05524 Eigenvalues --- 0.05613 0.05991 0.06743 0.06839 0.07159 Eigenvalues --- 0.07442 0.08436 0.08556 0.09547 0.12645 Eigenvalues --- 0.15088 0.15539 0.15856 0.15961 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16024 0.16092 0.16300 0.17288 0.17453 Eigenvalues --- 0.18774 0.19347 0.21179 0.21953 0.22024 Eigenvalues --- 0.22482 0.23032 0.23303 0.23417 0.23706 Eigenvalues --- 0.24124 0.24539 0.24859 0.24976 0.24992 Eigenvalues --- 0.25116 0.25598 0.25756 0.25912 0.26700 Eigenvalues --- 0.27943 0.29475 0.29501 0.30237 0.31126 Eigenvalues --- 0.32579 0.33075 0.34023 0.34552 0.34641 Eigenvalues --- 0.34712 0.34879 0.34956 0.35154 0.35495 Eigenvalues --- 0.35535 0.35571 0.35597 0.35612 0.35669 Eigenvalues --- 0.35856 0.35947 0.36039 0.36304 0.36484 Eigenvalues --- 0.38572 0.40465 0.40511 0.42436 0.42766 Eigenvalues --- 0.43367 0.43748 0.45769 0.46104 0.46867 Eigenvalues --- 0.47048 0.47274 0.47441 0.47533 0.48023 Eigenvalues --- 0.48336 0.48668 0.50005 0.51395 0.51982 Eigenvalues --- 0.52722 0.53338 0.54003 0.55823 0.60058 Eigenvalues --- 0.65143 0.66964 1.30407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-8.00203791D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88560231D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 -0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 -0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64246 -0.00000 0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 -0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 -0.00000 0.00000 -0.00000 -0.00000 1.86280 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 -0.00000 0.00000 0.00000 0.00000 2.11319 A5 2.25997 -0.00000 0.00000 -0.00001 -0.00001 2.25996 A6 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 -0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 -0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89735 -0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 0.00000 0.00000 0.00001 0.00001 1.85715 A18 1.92679 0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.598498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978063 7.926379 6.673572 2 9 0 -1.989393 10.819185 2.821734 3 9 0 2.367559 9.376276 -0.054906 4 8 0 1.084483 8.418407 4.469819 5 7 0 1.125893 11.197390 5.089298 6 7 0 2.143163 10.918363 5.935789 7 7 0 2.702400 12.622744 4.566928 8 7 0 -0.492324 7.381521 6.489975 9 7 0 3.769268 4.254779 11.990214 10 6 0 3.060317 11.796357 5.583877 11 6 0 1.480518 12.212823 4.284100 12 6 0 -0.101805 10.427919 5.115870 13 6 0 -0.055083 9.191341 4.179644 14 6 0 -1.351171 8.339215 4.373840 15 6 0 -1.368895 7.117873 3.443947 16 6 0 -1.478314 7.879538 5.803312 17 6 0 -2.193855 7.228660 8.034122 18 6 0 -0.874530 7.012748 7.765482 19 6 0 2.985379 4.722585 11.278703 20 6 0 0.121023 6.429863 8.682282 21 6 0 -0.114505 6.371352 10.060184 22 6 0 0.818171 5.810056 10.914175 23 6 0 2.013888 5.301927 10.397308 24 6 0 2.264455 5.362012 9.023844 25 6 0 1.322529 5.922483 8.178029 26 6 0 0.069761 9.649389 2.729939 27 6 0 1.178920 9.295008 1.966144 28 6 0 1.283333 9.734474 0.658314 29 6 0 0.320493 10.524952 0.057875 30 6 0 -0.791296 10.885742 0.808395 31 6 0 -0.893029 10.445752 2.114699 32 1 0 4.018790 11.847701 6.081250 33 1 0 0.825641 12.618079 3.526398 34 1 0 0.912959 7.973598 5.322923 35 1 0 -2.207695 8.974706 4.140639 36 1 0 -2.744125 7.002865 8.934727 37 1 0 -1.027626 6.782080 10.475274 38 1 0 0.628806 5.770802 11.980419 39 1 0 3.191768 4.967882 8.624719 40 1 0 1.511334 5.963712 7.112591 41 1 0 1.953973 8.677596 2.398843 42 1 0 0.440836 10.847504 -0.969061 43 1 0 -1.579798 11.502690 0.394597 44 1 0 -0.929696 11.081054 4.841322 45 1 0 -0.240038 10.104633 6.146846 46 1 0 -0.486725 6.499190 3.616846 47 1 0 -2.259841 6.513986 3.627429 48 1 0 -1.377213 7.427816 2.397694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917565 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647892 4.234222 4.799681 0.000000 5 N 5.481960 3.871679 5.596519 2.847493 0.000000 6 N 5.976892 5.175442 6.190058 3.085394 1.352494 7 N 7.665601 5.320851 5.658006 4.505944 2.188579 8 N 2.551367 5.245450 7.415757 2.764504 4.375086 9 N 9.342046 12.661542 13.163565 9.005566 10.139523 10 C 7.254392 5.838140 6.175158 4.068856 2.084554 11 C 6.630394 4.015100 5.259261 3.819546 1.343580 12 C 4.117887 2.996522 5.825860 2.421322 1.449150 13 C 4.045197 2.869731 4.882091 1.407210 2.499282 14 C 2.847100 2.994431 5.875223 2.438830 3.849271 15 C 3.697781 3.804192 5.594948 2.960214 5.057035 16 C 1.734587 4.218120 7.165870 2.938795 4.277833 17 C 1.718397 6.332666 9.531586 4.986708 5.953447 18 C 2.540047 6.338180 8.789532 4.083504 5.354893 19 C 8.187440 11.551503 12.267406 7.977055 9.148198 20 C 3.984823 7.620107 9.490350 4.756827 6.053809 21 C 4.699703 8.700206 10.839984 6.072906 7.038390 22 C 6.072309 9.922772 11.637838 6.957309 7.940230 23 C 6.758220 10.190963 11.223822 6.761018 7.982480 24 C 6.291562 9.292047 9.927168 5.610083 7.129419 25 C 4.977357 7.977244 8.988993 4.476284 6.115845 26 C 5.273541 2.370014 3.620750 2.360542 3.013022 27 C 6.427560 3.618475 2.346085 2.654380 3.657316 28 C 7.590258 4.070346 1.346305 4.037219 4.668889 29 C 7.835847 3.614009 2.350033 4.948379 5.139655 30 C 6.923877 2.343800 3.605849 4.797116 4.700944 31 C 5.610519 1.356969 4.059853 3.683378 3.672771 32 H 8.042609 6.912348 6.818131 4.792382 3.126616 33 H 6.810647 3.414233 5.070753 4.312110 2.133346 34 H 4.119046 4.772522 5.744947 0.977272 3.239252 35 H 2.847491 2.277997 6.220676 3.355036 4.117413 36 H 2.453657 7.245869 10.610180 6.049579 6.881745 37 H 4.423411 8.706313 11.364059 6.572979 7.289811 38 H 6.768947 10.780661 12.683523 7.976626 8.785357 39 H 7.115230 9.734311 9.769808 5.797410 7.454784 40 H 4.919297 7.364928 7.984468 3.632075 5.624381 41 H 6.569825 4.507258 2.584588 2.261002 3.778046 42 H 8.867451 4.502993 2.590840 5.991345 6.106999 43 H 7.360073 2.554592 4.506142 5.763561 5.427171 44 H 4.183888 2.295707 6.144201 3.359259 2.073758 45 H 3.538221 3.824553 6.766964 2.722157 2.044088 46 H 4.193710 4.642474 5.468668 2.622909 5.180901 47 H 3.433610 4.388283 6.570018 3.939663 5.961085 48 H 4.592865 3.472169 4.882117 3.366737 5.264975 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445466 6.432323 0.000000 9 N 9.148969 11.236824 7.628258 0.000000 10 C 1.317531 1.358383 5.738732 9.920643 0.000000 11 C 2.200637 1.319478 5.665639 11.311633 2.087733 12 C 2.439813 3.603077 3.364700 10.017458 3.477165 13 C 3.301354 4.419075 2.967196 10.000015 4.296940 14 C 4.615415 5.900622 2.476453 10.045430 5.733868 15 C 5.743480 6.938309 3.180594 10.374812 6.788625 16 C 4.729388 6.442439 1.300655 8.885593 5.999067 17 C 6.068495 8.067892 2.302816 7.749418 7.380642 18 C 5.263846 7.382223 1.381663 6.857085 6.566988 19 C 8.224580 10.370174 6.488164 1.157400 9.081570 20 C 5.637278 7.870922 2.467399 5.383595 6.858485 21 C 6.540872 8.785825 3.729555 4.825826 7.716703 22 C 7.254980 9.500030 4.874469 3.505099 8.323166 23 C 7.173996 9.384122 5.086557 2.591376 8.151181 24 C 6.357974 8.530775 4.254262 3.505678 7.339453 25 C 5.537138 7.735476 2.876110 4.827062 6.652212 26 C 4.023278 4.375632 4.426854 11.337587 4.658096 27 C 4.395808 4.489866 5.188403 11.515025 4.783764 28 C 5.476554 5.062916 6.534341 12.830389 5.627628 29 C 6.166585 5.514142 7.205119 13.913656 6.297603 30 C 5.907816 5.417533 6.682013 13.776847 6.202369 31 C 4.903321 4.866192 5.356596 12.553524 5.430311 32 H 2.098286 2.150987 6.361130 9.624478 1.081058 33 H 3.229561 2.145914 6.159656 12.257484 3.146780 34 H 3.249715 5.038669 1.920257 8.151128 4.392349 35 H 5.092184 6.131797 3.316642 10.936985 6.147894 36 H 6.943367 8.962441 3.345266 7.701446 8.239983 37 H 6.911560 9.106865 4.065524 5.629608 8.110488 38 H 8.082587 10.305763 5.830637 3.487252 9.117857 39 H 6.613482 8.677676 4.894417 3.488350 7.476100 40 H 5.131533 7.227844 2.532288 5.640029 6.225436 41 H 4.191279 4.563434 4.939791 10.716856 4.592941 42 H 7.111955 6.238055 8.277744 14.915942 7.120604 43 H 6.701245 6.082769 7.437759 14.683428 6.967463 44 H 3.266005 3.955277 4.073805 10.944631 4.121074 45 H 2.527123 4.182698 2.756215 9.189139 3.751161 46 H 5.641179 6.969296 3.005563 9.657337 6.671634 47 H 6.641800 7.926123 3.474320 10.554163 7.748240 48 H 6.090573 6.952416 4.187115 11.338910 6.994826 11 12 13 14 15 11 C 0.000000 12 C 2.526158 0.000000 13 C 3.390920 1.551718 0.000000 14 C 4.799099 2.544446 1.563226 0.000000 15 C 5.897756 3.918832 2.562542 1.535152 0.000000 16 C 5.462605 2.976844 2.526403 1.506937 2.481675 17 C 7.239168 4.809170 4.825294 3.916773 4.665034 18 C 6.686333 4.391006 4.275043 3.672865 4.350990 19 C 10.358221 8.947740 8.922490 8.919799 9.277959 20 C 7.391539 5.362219 5.284933 4.937171 5.489388 21 C 8.368395 6.395478 6.522010 6.142990 6.775351 22 C 9.240780 7.469361 7.586143 7.340210 7.892906 23 C 9.242093 7.658037 7.620205 7.538627 7.942929 24 C 8.367398 6.821647 6.596233 6.599926 6.886185 25 C 7.399731 5.630674 5.345121 5.240335 5.575326 26 C 3.313133 2.515594 1.525464 2.537324 2.998018 27 C 3.738653 3.583925 2.536354 3.621035 3.662673 28 C 4.396296 4.719034 3.806063 4.763663 4.651952 29 C 4.696333 5.076521 4.348397 5.118541 5.091925 30 C 4.359222 4.386268 3.844259 4.417087 4.634284 31 C 3.669137 3.103769 2.557284 3.122677 3.614986 32 H 3.131435 4.463972 5.221953 6.637861 7.638965 33 H 1.080374 2.860661 3.597908 4.874971 5.922419 34 H 4.401398 2.663890 1.930567 2.482079 3.077284 35 H 4.910081 2.738188 2.163837 1.091726 2.153322 36 H 8.162084 5.770314 5.884827 4.952560 5.661551 37 H 8.608971 6.547709 6.810678 6.305303 7.047608 38 H 10.072655 8.327338 8.545167 8.269044 8.869993 39 H 8.617338 7.278162 6.938179 7.076309 7.229282 40 H 6.859497 5.149588 4.633942 4.619275 4.804868 41 H 4.034376 3.830417 2.733403 3.865111 3.816599 42 H 5.526368 6.123472 5.431205 6.168419 6.054743 43 H 4.999806 5.062610 4.689742 5.088637 5.345057 44 H 2.720391 1.089663 2.184898 2.813158 4.225204 45 H 3.297666 1.089281 2.176740 2.737676 4.183386 46 H 6.079546 4.222575 2.784013 2.169330 1.091277 47 H 6.848230 4.710780 3.511998 2.171238 1.091848 48 H 5.883999 4.244498 2.834324 2.176345 1.091228 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737624 6.605466 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717580 3.027144 2.500937 3.716518 1.399110 22 C 5.973067 4.402210 3.771734 2.451991 2.418992 23 C 6.320155 5.196350 4.265721 1.433977 2.792219 24 C 5.542390 4.933605 3.763194 2.452139 2.418940 25 C 4.161018 3.753900 2.487155 3.717392 1.398328 26 C 3.869694 6.254458 5.761966 10.288615 6.767449 27 C 4.877325 7.243325 6.561835 10.530626 7.377988 28 C 6.126865 8.530678 7.910499 11.866282 8.755311 29 C 6.576014 8.989327 8.553996 12.910308 9.549342 30 C 5.870132 8.219036 7.962918 12.723016 9.093145 31 C 4.531432 6.861588 6.611899 11.479358 7.764587 32 H 6.785405 7.984122 7.082230 8.879681 7.163164 33 H 5.739888 7.647402 7.230501 11.273931 8.085397 34 H 2.440863 4.190206 3.175601 7.094739 3.780949 35 H 2.120347 4.267092 4.331985 9.797985 5.703129 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820245 2.742034 2.723898 4.581618 2.158303 38 H 6.858817 5.066165 4.644152 2.672938 3.401457 39 H 6.184476 5.870678 4.631905 2.673275 3.401496 40 H 3.784521 4.022156 2.686836 4.590174 2.148067 41 H 4.899785 7.145646 6.290704 9.775368 6.920521 42 H 7.639175 10.054598 9.629527 13.928283 10.619146 43 H 6.510893 8.775348 8.659499 13.611555 9.864689 44 H 3.387641 5.160717 5.010476 9.858895 6.122953 45 H 2.569512 3.956062 3.547156 8.105906 4.479144 46 H 2.769339 4.791528 4.198250 8.597435 5.102235 47 H 2.685141 4.464757 4.392189 9.447933 5.588124 48 H 3.436932 5.698761 5.407228 10.257817 6.537329 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398244 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410198 2.784513 2.405881 1.384470 0.000000 26 C 8.031934 9.070960 9.025996 7.925373 6.718701 27 C 8.702539 9.609489 9.366236 8.152176 7.069799 28 C 10.082643 10.990910 10.725165 9.490159 8.430831 29 C 10.839179 11.846399 11.706897 10.527276 9.387422 30 C 10.316655 11.422774 11.445318 10.360638 9.133110 31 C 8.963123 10.092010 10.174022 9.140592 7.882425 32 H 7.931358 8.369843 8.092907 7.334897 6.839189 33 H 9.088225 10.046317 10.106800 9.216432 8.167960 34 H 5.105342 5.995999 5.839457 4.726917 3.539273 35 H 6.797051 8.065462 8.393865 7.543036 6.170824 36 H 2.929225 4.246288 5.260325 5.271263 4.275218 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868039 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263988 9.056694 8.681830 7.414859 6.433378 42 H 11.915897 12.912381 12.744500 11.544452 10.426048 43 H 11.040892 12.199093 12.305213 11.267215 10.007199 44 H 7.076888 8.229095 8.540022 7.771971 6.543468 45 H 5.409931 6.503124 6.797984 6.086219 4.904864 46 H 6.455345 7.445043 7.325378 6.172341 4.940686 47 H 6.782561 7.941432 8.097228 7.135657 5.821616 48 H 7.837365 8.942444 8.944987 7.838058 6.554914 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389074 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626606 5.613840 6.430916 7.190835 7.201756 33 H 3.165252 3.688089 4.092745 4.082524 3.605970 34 H 3.200441 3.617294 4.999643 5.880574 5.636136 35 H 2.762622 4.037348 4.989099 5.046183 4.094154 36 H 7.308998 8.318975 9.601100 10.029730 9.215615 37 H 8.331622 9.142698 10.508561 11.151175 10.504496 38 H 10.046260 10.630538 12.013707 12.839161 12.369051 39 H 8.149347 8.192203 9.477664 10.607358 10.582097 40 H 5.905081 6.139539 7.478523 8.484811 8.322942 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144059 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739803 3.987840 4.920196 4.975297 4.040025 45 H 3.460994 4.488564 5.708035 6.129146 5.423383 46 H 3.319643 3.649080 4.727904 5.433658 5.217471 47 H 4.007903 4.724302 5.633939 5.957155 5.405167 48 H 2.671986 3.194754 3.927419 4.236651 3.850509 31 32 33 34 35 31 C 0.000000 32 H 6.467221 0.000000 33 H 3.108975 4.161364 0.000000 34 H 4.434618 5.022939 4.980595 0.000000 35 H 2.827854 7.126653 4.780438 3.484035 0.000000 36 H 7.860841 8.794987 8.574607 5.230844 5.211449 37 H 9.129065 8.392513 9.261769 5.633144 6.806451 38 H 11.022866 9.122548 10.880920 7.018213 8.931567 39 H 9.437849 7.381402 9.492994 5.012899 8.081820 40 H 7.130818 6.478605 7.590227 2.756920 5.632918 41 H 3.363411 5.279503 4.251108 3.182697 4.521240 42 H 3.383811 7.969256 4.846871 6.933347 6.052366 43 H 2.132492 7.987568 4.103462 6.554138 4.562652 44 H 2.799897 5.158748 2.678186 3.644667 2.561433 45 H 4.098899 4.602196 3.784155 2.559211 3.028741 46 H 4.242273 7.414817 6.258697 2.653995 3.060110 47 H 4.428918 8.595985 6.840348 3.882245 2.514209 48 H 3.069602 7.888017 5.750249 3.754961 2.473949 36 37 38 39 40 36 H 0.000000 37 H 2.316980 0.000000 38 H 4.708596 2.455995 0.000000 39 H 6.282681 4.951682 4.298160 0.000000 40 H 4.744360 4.292282 4.950941 2.470236 0.000000 41 H 8.221595 8.815421 10.100105 7.352254 5.457152 42 H 11.090999 12.233432 13.910330 11.583531 9.503183 43 H 9.723061 11.144914 13.113495 11.541510 9.239416 44 H 6.056381 7.087466 9.032962 8.286822 6.107739 45 H 4.864535 5.513160 7.318986 6.656077 4.598608 46 H 5.799086 6.885537 8.469020 6.399610 4.061922 47 H 5.351724 6.962988 8.869557 7.555355 5.164389 48 H 6.691923 8.110886 9.929674 8.105720 5.719926 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478600 5.974400 4.513732 0.000000 45 H 4.571394 7.186904 6.069423 1.770147 0.000000 46 H 3.490843 6.387390 6.050844 4.763301 4.411459 47 H 4.893553 6.870282 5.983380 4.909270 4.829059 48 H 3.557914 5.131726 4.545112 4.417888 4.744961 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299189 0.0724517 0.0654870 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4525139208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000034 -0.000022 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3184. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2838 2415. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000029 0.000000737 0.000000255 2 9 0.000000385 0.000001109 0.000000571 3 9 -0.000000300 0.000000407 -0.000000129 4 8 -0.000000074 -0.000000141 0.000000088 5 7 0.000000317 -0.000000169 -0.000000159 6 7 0.000000564 0.000000309 0.000000902 7 7 0.000001337 -0.000000559 0.000000454 8 7 -0.000000249 0.000000047 -0.000000203 9 7 -0.000000624 -0.000002021 -0.000001264 10 6 0.000001176 -0.000001286 0.000000044 11 6 0.000000897 -0.000000122 0.000000885 12 6 0.000000464 -0.000000495 0.000000239 13 6 -0.000000117 0.000001044 -0.000000069 14 6 -0.000000354 0.000000158 0.000000231 15 6 -0.000000409 0.000000941 -0.000000002 16 6 -0.000000006 0.000000667 0.000000135 17 6 -0.000000323 0.000000338 0.000000056 18 6 -0.000000014 -0.000000012 -0.000000414 19 6 -0.000000152 -0.000001912 -0.000000742 20 6 -0.000000197 -0.000000595 -0.000000125 21 6 -0.000000080 -0.000000598 -0.000000509 22 6 0.000000030 -0.000001180 -0.000000617 23 6 -0.000000618 -0.000001206 -0.000000719 24 6 -0.000000534 -0.000001113 -0.000000825 25 6 -0.000000424 -0.000000854 -0.000000516 26 6 -0.000000042 0.000000479 0.000000336 27 6 -0.000000108 0.000000426 -0.000000023 28 6 -0.000000347 0.000000578 0.000000406 29 6 -0.000000054 0.000000992 0.000000309 30 6 0.000000274 0.000001078 0.000000382 31 6 0.000000186 0.000000893 0.000000737 32 1 0.000000962 -0.000001051 0.000000141 33 1 0.000000843 0.000000267 0.000000572 34 1 -0.000000029 -0.000000220 -0.000000130 35 1 -0.000000096 0.000000872 0.000000376 36 1 -0.000000004 0.000000163 0.000000082 37 1 0.000000014 -0.000000477 -0.000000154 38 1 -0.000000056 -0.000001236 -0.000000524 39 1 -0.000000650 -0.000001374 -0.000000917 40 1 -0.000000561 -0.000000572 -0.000000643 41 1 -0.000000264 0.000000124 -0.000000165 42 1 -0.000000081 0.000001107 0.000000426 43 1 0.000000251 0.000001419 0.000000699 44 1 0.000000682 0.000000550 0.000000559 45 1 0.000000643 -0.000000008 0.000000339 46 1 -0.000000856 0.000000541 -0.000000327 47 1 -0.000000807 0.000000986 -0.000000074 48 1 -0.000000620 0.000000968 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000464 RMS 0.000000122 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 57 DE= 6.23D-11 DEPred=-4.60D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00223 0.00280 0.00298 0.00406 0.00415 Eigenvalues --- 0.00846 0.01001 0.01218 0.01512 0.01648 Eigenvalues --- 0.01822 0.01913 0.02051 0.02119 0.02126 Eigenvalues --- 0.02176 0.02186 0.02220 0.02221 0.02233 Eigenvalues --- 0.02237 0.02240 0.02262 0.02264 0.02272 Eigenvalues --- 0.02289 0.02296 0.02301 0.02347 0.02475 Eigenvalues --- 0.02507 0.02570 0.02760 0.03226 0.04327 Eigenvalues --- 0.04654 0.04956 0.05176 0.05450 0.05525 Eigenvalues --- 0.05612 0.05989 0.06738 0.06803 0.07147 Eigenvalues --- 0.07280 0.08411 0.08554 0.09538 0.12652 Eigenvalues --- 0.14989 0.15413 0.15842 0.15959 0.15991 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16024 0.16087 0.16276 0.17308 0.17353 Eigenvalues --- 0.18782 0.19302 0.21131 0.21801 0.22024 Eigenvalues --- 0.22490 0.23039 0.23262 0.23382 0.23717 Eigenvalues --- 0.24121 0.24536 0.24856 0.24973 0.24995 Eigenvalues --- 0.25123 0.25469 0.25735 0.25917 0.26581 Eigenvalues --- 0.28003 0.29421 0.29503 0.30222 0.31097 Eigenvalues --- 0.32557 0.33084 0.33965 0.34542 0.34637 Eigenvalues --- 0.34710 0.34862 0.34940 0.35161 0.35494 Eigenvalues --- 0.35534 0.35570 0.35597 0.35610 0.35673 Eigenvalues --- 0.35852 0.35952 0.36036 0.36284 0.36477 Eigenvalues --- 0.38436 0.40422 0.40574 0.42418 0.42758 Eigenvalues --- 0.43346 0.43725 0.45700 0.46104 0.46849 Eigenvalues --- 0.47035 0.47284 0.47428 0.47536 0.47991 Eigenvalues --- 0.48308 0.48656 0.49938 0.51412 0.51986 Eigenvalues --- 0.52714 0.53332 0.54008 0.55782 0.60015 Eigenvalues --- 0.64966 0.66912 1.30445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.93363629D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36170 0.63830 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 -0.00000 0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 0.00000 0.00000 -0.00000 0.00000 2.49345 R13 2.45788 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-0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13392 0.00000 -0.00000 -0.00000 -0.00000 -3.13392 D99 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D100 0.00427 -0.00000 -0.00000 -0.00000 -0.00000 0.00427 D101 -3.12672 0.00000 0.00000 0.00000 0.00000 -3.12672 D102 0.01492 -0.00000 0.00000 0.00000 0.00000 0.01492 D103 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D104 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D105 -0.01164 -0.00000 -0.00000 0.00000 -0.00000 -0.01164 D106 3.12677 0.00000 -0.00000 -0.00000 -0.00000 3.12677 D107 -3.13827 0.00000 -0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 D110 -0.00036 -0.00000 -0.00000 0.00000 0.00000 -0.00036 D111 -0.00074 0.00000 0.00000 -0.00000 0.00000 -0.00074 D112 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D116 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00061 0.00000 0.00000 -0.00000 0.00000 0.00061 D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 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 0.000032 0.000004 NO Predicted change in Energy=-8.067919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978052 7.926417 6.673588 2 9 0 -1.989411 10.819165 2.821713 3 9 0 2.367576 9.376288 -0.054892 4 8 0 1.084486 8.418436 4.469834 5 7 0 1.125871 11.197411 5.089302 6 7 0 2.143112 10.918410 5.935837 7 7 0 2.702407 12.622728 4.566921 8 7 0 -0.492322 7.381524 6.489976 9 7 0 3.769264 4.254725 11.990185 10 6 0 3.060287 11.796378 5.583914 11 6 0 1.480530 12.212808 4.284074 12 6 0 -0.101828 10.427939 5.115862 13 6 0 -0.055088 9.191354 4.179646 14 6 0 -1.351168 8.339215 4.373842 15 6 0 -1.368873 7.117865 3.443960 16 6 0 -1.478311 7.879550 5.803317 17 6 0 -2.193844 7.228696 8.034137 18 6 0 -0.874523 7.012763 7.765487 19 6 0 2.985377 4.722543 11.278681 20 6 0 0.121028 6.429866 8.682282 21 6 0 -0.114486 6.371370 10.060186 22 6 0 0.818189 5.810060 10.914171 23 6 0 2.013888 5.301901 10.397293 24 6 0 2.264440 5.361970 9.023826 25 6 0 1.322517 5.922456 8.178018 26 6 0 0.069758 9.649392 2.729938 27 6 0 1.178926 9.295019 1.966153 28 6 0 1.283341 9.734477 0.658321 29 6 0 0.320496 10.524940 0.057870 30 6 0 -0.791302 10.885722 0.808380 31 6 0 -0.893038 10.445740 2.114687 32 1 0 4.018745 11.847734 6.081313 33 1 0 0.825679 12.618039 3.526335 34 1 0 0.912959 7.973621 5.322933 35 1 0 -2.207699 8.974694 4.140632 36 1 0 -2.744110 7.002911 8.934747 37 1 0 -1.027593 6.782122 10.475284 38 1 0 0.628835 5.770817 11.980417 39 1 0 3.191740 4.967817 8.624693 40 1 0 1.511310 5.963674 7.112577 41 1 0 1.953983 8.677619 2.398860 42 1 0 0.440840 10.847486 -0.969068 43 1 0 -1.579809 11.502658 0.394573 44 1 0 -0.929717 11.081070 4.841299 45 1 0 -0.240071 10.104660 6.146839 46 1 0 -0.486698 6.499193 3.616870 47 1 0 -2.259814 6.513969 3.627443 48 1 0 -1.377188 7.427798 2.397705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917555 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647884 4.234222 4.799681 0.000000 5 N 5.481929 3.871693 5.596521 2.847482 0.000000 6 N 5.976840 5.175458 6.190101 3.085405 1.352495 7 N 7.665572 5.320878 5.657971 4.505903 2.188579 8 N 2.551367 5.245456 7.415753 2.764504 4.375091 9 N 9.342045 12.661560 13.163549 9.005566 10.139557 10 C 7.254345 5.838163 6.175177 4.068840 2.084555 11 C 6.630375 4.015125 5.259213 3.819504 1.343580 12 C 4.117861 2.996523 5.825858 2.421321 1.449150 13 C 4.045186 2.869730 4.882091 1.407210 2.499280 14 C 2.847101 2.994431 5.875224 2.438831 3.849271 15 C 3.697798 3.804193 5.594952 2.960215 5.057034 16 C 1.734587 4.218119 7.165869 2.938793 4.277824 17 C 1.718397 6.332663 9.531583 4.986700 5.953423 18 C 2.540047 6.338184 8.789527 4.083499 5.354887 19 C 8.187440 11.551520 12.267391 7.977055 9.148228 20 C 3.984823 7.620116 9.490341 4.756825 6.053817 21 C 4.699705 8.700214 10.839970 6.072895 7.038383 22 C 6.072310 9.922783 11.637822 6.957300 7.940234 23 C 6.758219 10.190977 11.223809 6.761017 7.982505 24 C 6.291560 9.292063 9.927160 5.610091 7.129459 25 C 4.977355 7.977257 8.988988 4.476294 6.115879 26 C 5.273534 2.370014 3.620750 2.360542 3.013027 27 C 6.427556 3.618475 2.346085 2.654380 3.657318 28 C 7.590256 4.070346 1.346305 4.037219 4.668894 29 C 7.835845 3.614009 2.350033 4.948380 5.139665 30 C 6.923873 2.343800 3.605848 4.797116 4.700957 31 C 5.610512 1.356969 4.059853 3.683378 3.672783 32 H 8.042555 6.912372 6.818168 4.792372 3.126616 33 H 6.810645 3.414260 5.070659 4.312057 2.133346 34 H 4.119037 4.772523 5.744944 0.977272 3.239249 35 H 2.847489 2.277998 6.220678 3.355037 4.117418 36 H 2.453657 7.245865 10.610177 6.049571 6.881717 37 H 4.423414 8.706318 11.364042 6.572962 7.289786 38 H 6.768949 10.780672 12.683504 7.976614 8.785353 39 H 7.115227 9.734329 9.769803 5.797426 7.454840 40 H 4.919293 7.364941 7.984468 3.632097 5.624429 41 H 6.569823 4.507258 2.584588 2.261003 3.778041 42 H 8.867450 4.502992 2.590841 5.991345 6.107009 43 H 7.360068 2.554592 4.506142 5.763561 5.427187 44 H 4.183873 2.295708 6.144193 3.359258 2.073760 45 H 3.538184 3.824548 6.766965 2.722159 2.044085 46 H 4.193726 4.642476 5.468673 2.622911 5.180896 47 H 3.433639 4.388283 6.570022 3.939664 5.961083 48 H 4.592882 3.472170 4.882120 3.366737 5.264976 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445463 6.432313 0.000000 9 N 9.149001 11.236837 7.628257 0.000000 10 C 1.317531 1.358383 5.738721 9.920660 0.000000 11 C 2.200636 1.319478 5.665637 11.311655 2.087733 12 C 2.439811 3.603078 3.364716 10.017497 3.477164 13 C 3.301365 4.419059 2.967201 10.000026 4.296938 14 C 4.615416 5.900613 2.476451 10.045425 5.733863 15 C 5.743486 6.938291 3.180577 10.374777 6.788619 16 C 4.729370 6.442423 1.300655 8.885592 5.999046 17 C 6.068446 8.067864 2.302816 7.749418 7.380596 18 C 5.263822 7.382205 1.381662 6.857085 6.566960 19 C 8.224607 10.370183 6.488163 1.157399 9.081581 20 C 5.637270 7.870911 2.467399 5.383595 6.858468 21 C 6.540840 8.785802 3.729554 4.825827 7.716664 22 C 7.254962 9.500015 4.874468 3.505100 8.323139 23 C 7.174014 9.384125 5.086555 2.591376 8.151184 24 C 6.358021 8.530792 4.254261 3.505678 7.339480 25 C 5.537175 7.735487 2.876109 4.827062 6.652231 26 C 4.023306 4.375622 4.426855 11.337591 4.658110 27 C 4.395844 4.489837 5.188401 11.515019 4.783776 28 C 5.476594 5.062894 6.534338 12.830380 5.627650 29 C 6.166623 5.514142 7.205118 13.913654 6.297633 30 C 5.907848 5.417548 6.682015 13.776852 6.202399 31 C 4.903346 4.866205 5.356598 12.553533 5.430335 32 H 2.098286 2.150987 6.361113 9.624490 1.081058 33 H 3.229561 2.145914 6.159658 12.257507 3.146780 34 H 3.249725 5.038638 1.920256 8.151130 4.392334 35 H 5.092185 6.131804 3.316644 10.936987 6.147897 36 H 6.943309 8.962410 3.345266 7.701446 8.239929 37 H 6.911500 9.106828 4.065523 5.629609 8.110427 38 H 8.082555 10.305741 5.830635 3.487252 9.117817 39 H 6.613556 8.677708 4.894416 3.488349 7.476153 40 H 5.131598 7.227867 2.532286 5.640030 6.225478 41 H 4.191314 4.563388 4.939788 10.716845 4.592944 42 H 7.111995 6.238056 8.277743 14.915937 7.120637 43 H 6.701275 6.082797 7.437762 14.683438 6.967497 44 H 3.265999 3.955290 4.073830 10.944679 4.121077 45 H 2.527108 4.182700 2.756237 9.189190 3.751154 46 H 5.641187 6.969266 3.005541 9.657290 6.671622 47 H 6.641802 7.926108 3.474302 10.554119 7.748232 48 H 6.090588 6.952401 4.187101 11.338873 6.994827 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390901 1.551717 0.000000 14 C 4.799093 2.544447 1.563226 0.000000 15 C 5.897739 3.918833 2.562542 1.535151 0.000000 16 C 5.462597 2.976842 2.526401 1.506936 2.481674 17 C 7.239155 4.809159 4.825288 3.916773 4.665038 18 C 6.686327 4.391013 4.275043 3.672862 4.350980 19 C 10.358241 8.947776 8.922499 8.919794 9.277926 20 C 7.391542 5.362239 5.284938 4.937168 5.489368 21 C 8.368389 6.395487 6.522008 6.142988 6.775337 22 C 9.240782 7.469379 7.586145 7.340206 7.892886 23 C 9.242108 7.658070 7.620213 7.538623 7.942898 24 C 8.367421 6.821690 6.596247 6.599921 6.886148 25 C 7.399749 5.630713 5.345135 5.240330 5.575292 26 C 3.313113 2.515594 1.525463 2.537325 2.998019 27 C 3.738612 3.583924 2.536354 3.621036 3.662675 28 C 4.396259 4.719032 3.806062 4.763664 4.651955 29 C 4.696316 5.076520 4.348396 5.118542 5.091928 30 C 4.359223 4.386267 3.844259 4.417088 4.634287 31 C 3.669140 3.103769 2.557283 3.122678 3.614988 32 H 3.131435 4.463971 5.221955 6.637856 7.638961 33 H 1.080374 2.860665 3.597879 4.874964 5.922395 34 H 4.401372 2.663897 1.930569 2.482076 3.077274 35 H 4.910090 2.738190 2.163838 1.091726 2.153322 36 H 8.162069 5.770299 5.884820 4.952560 5.661558 37 H 8.608955 6.547704 6.810670 6.305301 7.047603 38 H 10.072652 8.327350 8.545165 8.269042 8.869976 39 H 8.617372 7.278215 6.938199 7.076303 7.229238 40 H 6.859522 5.149635 4.633962 4.619268 4.804826 41 H 4.034321 3.830415 2.733403 3.865113 3.816601 42 H 5.526352 6.123470 5.431204 6.168421 6.054747 43 H 4.999820 5.062610 4.689741 5.088637 5.345059 44 H 2.720408 1.089663 2.184899 2.813167 4.225211 45 H 3.297673 1.089281 2.176739 2.737673 4.183383 46 H 6.079518 4.222576 2.784015 2.169331 1.091277 47 H 6.848218 4.710780 3.511999 2.171237 1.091848 48 H 5.883983 4.244498 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717579 3.027146 2.500937 3.716518 1.399110 22 C 5.973066 4.402211 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933604 3.763194 2.452139 2.418940 25 C 4.161016 3.753898 2.487154 3.717392 1.398328 26 C 3.869693 6.254453 5.761965 10.288618 6.767450 27 C 4.877324 7.243320 6.561831 10.530621 7.377984 28 C 6.126864 8.530675 7.910494 11.866274 8.755306 29 C 6.576014 8.989325 8.553994 12.910306 9.549340 30 C 5.870132 8.219034 7.962918 12.723021 9.093147 31 C 4.531431 6.861585 6.611900 11.479367 7.764591 32 H 6.785381 7.984065 7.082193 8.879686 7.163137 33 H 5.739887 7.647405 7.230506 11.273952 8.085407 34 H 2.440859 4.190198 3.175596 7.094741 3.780946 35 H 2.120347 4.267092 4.331986 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820245 2.742038 2.723898 4.581619 2.158302 38 H 6.858817 5.066168 4.644152 2.672938 3.401457 39 H 6.184474 5.870676 4.631904 2.673275 3.401496 40 H 3.784517 4.022153 2.686834 4.590174 2.148067 41 H 4.899785 7.145641 6.290698 9.775357 6.920514 42 H 7.639175 10.054596 9.629525 13.928279 10.619144 43 H 6.510893 8.775347 8.659501 13.611564 9.864693 44 H 3.387649 5.160718 5.010493 9.858940 6.122982 45 H 2.569506 3.956045 3.547165 8.105955 4.479172 46 H 2.769338 4.791530 4.198236 8.597391 5.102209 47 H 2.685142 4.464766 4.392179 9.447892 5.588102 48 H 3.436932 5.698766 5.407219 10.257783 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031931 9.070958 9.025999 7.925380 6.718707 27 C 8.702529 9.609480 9.366231 8.152176 7.069800 28 C 10.082633 10.990900 10.725158 9.490156 8.430829 29 C 10.839173 11.846394 11.706895 10.527276 9.387423 30 C 10.316655 11.422776 11.445322 10.360644 9.133115 31 C 8.963124 10.092014 10.174029 9.140601 7.882433 32 H 7.931305 8.369801 8.092902 7.334923 6.839206 33 H 9.088234 10.046330 10.106818 9.216451 8.167976 34 H 5.105332 5.995991 5.839457 4.726926 3.539282 35 H 6.797055 8.065465 8.393867 7.543036 6.170823 36 H 2.929228 4.246290 5.260324 5.271261 4.275216 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263974 9.056679 8.681820 7.414856 6.433377 42 H 11.915891 12.912375 12.744496 11.544451 10.426047 43 H 11.040895 12.199098 12.305220 11.267222 10.007205 44 H 7.076910 8.229125 8.540063 7.772019 6.543512 45 H 5.409946 6.503150 6.798029 6.086275 4.904916 46 H 6.455323 7.445014 7.325337 6.172294 4.940643 47 H 6.782548 7.941410 8.097191 7.135610 5.821573 48 H 7.837351 8.942424 8.944956 7.838022 6.554882 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374712 2.713581 2.389442 1.382162 32 H 5.626626 5.613865 6.430952 7.190877 7.201795 33 H 3.165206 3.688010 4.092663 4.082466 3.605944 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762623 4.037350 4.989101 5.046185 4.094155 36 H 7.308993 8.318971 9.601096 10.029728 9.215613 37 H 8.331614 9.142685 10.508548 11.151168 10.504494 38 H 10.046256 10.630526 12.013694 12.839154 12.369052 39 H 8.149359 8.192207 9.477664 10.607361 10.582106 40 H 5.905092 6.139545 7.478526 8.484814 8.322948 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739799 3.987834 4.920187 4.975289 4.040019 45 H 3.460993 4.488564 5.708034 6.129145 5.423380 46 H 3.319646 3.649084 4.727908 5.433662 5.217474 47 H 4.007904 4.724304 5.633942 5.957158 5.405169 48 H 2.671986 3.194756 3.927421 4.236655 3.850513 31 32 33 34 35 31 C 0.000000 32 H 6.467250 0.000000 33 H 3.108958 4.161364 0.000000 34 H 4.434619 5.022927 4.980563 0.000000 35 H 2.827855 7.126655 4.780451 3.484034 0.000000 36 H 7.860837 8.794920 8.574613 5.230835 5.211449 37 H 9.129062 8.392433 9.261773 5.633128 6.806455 38 H 11.022868 9.122490 10.880932 7.018202 8.931572 39 H 9.437861 7.381461 9.493018 5.012914 8.081819 40 H 7.130828 6.478649 7.590243 2.756943 5.632914 41 H 3.363411 5.279520 4.251021 3.182695 4.521241 42 H 3.383811 7.969302 4.846815 6.933346 6.052367 43 H 2.132492 7.987609 4.103460 6.554138 4.562653 44 H 2.799893 5.158749 2.678212 3.644676 2.561443 45 H 4.098896 4.602186 3.784169 2.559225 3.028737 46 H 4.242276 7.414809 6.258659 2.653984 3.060111 47 H 4.428920 8.595978 6.840333 3.882236 2.514209 48 H 3.069605 7.888022 5.750220 3.754951 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316988 0.000000 38 H 4.708600 2.455996 0.000000 39 H 6.282678 4.951682 4.298159 0.000000 40 H 4.744356 4.292281 4.950942 2.470237 0.000000 41 H 8.221590 8.815403 10.100086 7.352256 5.457159 42 H 11.090998 12.233425 13.910323 11.583532 9.503184 43 H 9.723060 11.144915 13.113500 11.541520 9.239422 44 H 6.056379 7.087476 9.032988 8.286877 6.107786 45 H 4.864514 5.513156 7.319004 6.656144 4.598669 46 H 5.799091 6.885525 8.468994 6.399555 4.061869 47 H 5.351737 6.962988 8.869540 7.555298 5.164335 48 H 6.691930 8.110881 9.929657 8.105676 5.719886 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478595 5.974392 4.513726 0.000000 45 H 4.571397 7.186903 6.069420 1.770147 0.000000 46 H 3.490847 6.387395 6.050847 4.763307 4.411458 47 H 4.893555 6.870285 5.983382 4.909278 4.829056 48 H 3.557915 5.131730 4.545115 4.417892 4.744958 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299191 0.0724515 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4530635151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000025 0.000016 -0.000015 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2968 2762. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 3 cycles NFock= 3 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 0.000000091 0.000000633 0.000000205 2 9 0.000000455 0.000001074 0.000000600 3 9 -0.000000376 0.000000408 -0.000000068 4 8 -0.000000140 -0.000000020 -0.000000074 5 7 0.000001032 0.000000208 0.000000296 6 7 0.000000486 -0.000000734 -0.000000074 7 7 0.000000785 -0.000000197 0.000000255 8 7 -0.000000139 0.000000156 -0.000000259 9 7 -0.000000419 -0.000002108 -0.000001057 10 6 0.000001005 -0.000001003 0.000000570 11 6 0.000000665 -0.000000440 0.000000704 12 6 0.000000650 0.000000283 0.000000400 13 6 -0.000000051 0.000000260 0.000000128 14 6 -0.000000162 0.000000696 0.000000233 15 6 -0.000000610 0.000000846 -0.000000041 16 6 -0.000000269 0.000000494 0.000000027 17 6 -0.000000218 0.000000247 0.000000040 18 6 -0.000000200 -0.000000107 -0.000000061 19 6 -0.000000660 -0.000001630 -0.000001172 20 6 -0.000000228 -0.000000522 -0.000000290 21 6 -0.000000139 -0.000000692 -0.000000242 22 6 -0.000000055 -0.000001163 -0.000000600 23 6 -0.000000221 -0.000001387 -0.000000753 24 6 -0.000000484 -0.000001151 -0.000000562 25 6 -0.000000301 -0.000000808 -0.000000568 26 6 -0.000000031 0.000000609 0.000000183 27 6 -0.000000199 0.000000354 0.000000124 28 6 -0.000000055 0.000000527 0.000000064 29 6 -0.000000104 0.000001006 0.000000337 30 6 0.000000105 0.000001115 0.000000676 31 6 0.000000123 0.000000966 0.000000465 32 1 0.000001103 -0.000001109 0.000000210 33 1 0.000001002 0.000000229 0.000000778 34 1 -0.000000149 -0.000000129 -0.000000161 35 1 0.000000014 0.000000898 0.000000354 36 1 -0.000000040 0.000000206 0.000000075 37 1 0.000000042 -0.000000534 -0.000000176 38 1 -0.000000088 -0.000001247 -0.000000517 39 1 -0.000000668 -0.000001291 -0.000000932 40 1 -0.000000528 -0.000000581 -0.000000617 41 1 -0.000000288 0.000000079 -0.000000151 42 1 -0.000000033 0.000001109 0.000000371 43 1 0.000000307 0.000001426 0.000000728 44 1 0.000000623 0.000000448 0.000000587 45 1 0.000000493 0.000000004 0.000000339 46 1 -0.000000747 0.000000536 -0.000000276 47 1 -0.000000752 0.000001031 -0.000000080 48 1 -0.000000624 0.000001005 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002108 RMS 0.000000622 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 0.000000084 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 58 DE= -3.87D-11 DEPred=-8.07D-11 R= 4.79D-01 Trust test= 4.79D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00127 0.00244 0.00296 0.00412 0.00436 Eigenvalues --- 0.00841 0.00992 0.01241 0.01542 0.01658 Eigenvalues --- 0.01822 0.01909 0.02039 0.02122 0.02126 Eigenvalues --- 0.02176 0.02186 0.02220 0.02222 0.02233 Eigenvalues --- 0.02237 0.02244 0.02262 0.02264 0.02271 Eigenvalues --- 0.02290 0.02296 0.02299 0.02350 0.02458 Eigenvalues --- 0.02510 0.02552 0.02755 0.03227 0.04349 Eigenvalues --- 0.04672 0.04990 0.05202 0.05446 0.05527 Eigenvalues --- 0.05610 0.05985 0.06745 0.06872 0.07161 Eigenvalues --- 0.07707 0.08510 0.08555 0.09548 0.12630 Eigenvalues --- 0.15032 0.15636 0.15860 0.15962 0.15993 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16028 0.16094 0.16292 0.17320 0.17542 Eigenvalues --- 0.18771 0.19364 0.21193 0.22002 0.22038 Eigenvalues --- 0.22478 0.23033 0.23339 0.23477 0.23723 Eigenvalues --- 0.24121 0.24531 0.24856 0.24981 0.24992 Eigenvalues --- 0.25111 0.25658 0.25739 0.25925 0.26809 Eigenvalues --- 0.28070 0.29494 0.29551 0.30257 0.31302 Eigenvalues --- 0.32647 0.33106 0.34008 0.34567 0.34639 Eigenvalues --- 0.34712 0.34919 0.34961 0.35165 0.35503 Eigenvalues --- 0.35538 0.35572 0.35598 0.35616 0.35686 Eigenvalues --- 0.35853 0.35945 0.36041 0.36287 0.36501 Eigenvalues --- 0.38616 0.40470 0.40597 0.42506 0.42786 Eigenvalues --- 0.43387 0.43814 0.45831 0.46111 0.46839 Eigenvalues --- 0.47154 0.47289 0.47422 0.47580 0.48132 Eigenvalues --- 0.48352 0.48687 0.50066 0.51403 0.52003 Eigenvalues --- 0.52719 0.53427 0.54009 0.55827 0.60169 Eigenvalues --- 0.65109 0.66979 1.30489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.48274421D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58179 0.41821 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 0.00000 -0.00000 0.00000 2.56430 R4 2.54415 -0.00000 -0.00000 0.00000 -0.00000 2.54415 R5 2.65924 0.00000 -0.00000 0.00000 0.00000 2.65924 R6 1.84678 -0.00000 -0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 -0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 -0.00000 -0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 0.00000 0.00000 2.49345 R13 2.45788 0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 -0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 -0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 -0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 0.00000 2.06222 R27 2.06329 0.00000 -0.00000 0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78464 0.00000 -0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 -0.00000 -0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 -0.00000 0.00000 2.64393 R34 2.64246 0.00000 -0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 0.00000 -0.00000 0.00000 -0.00000 2.04823 R37 2.64230 -0.00000 0.00000 -0.00000 0.00000 2.64230 R38 2.04778 0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 -0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 -0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 0.00000 -0.00000 0.00000 -0.00000 1.86281 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11318 -0.00000 0.00000 -0.00000 0.00000 2.11318 A5 2.25997 -0.00000 -0.00000 0.00000 -0.00000 2.25996 A6 1.79151 0.00000 -0.00000 0.00000 0.00000 1.79151 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 -0.00000 0.00000 -0.00000 0.00000 1.96045 A9 2.00639 -0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 -0.00000 0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 0.00000 -0.00000 0.00000 0.00000 1.92917 A13 2.14576 0.00000 -0.00000 0.00000 0.00000 2.14576 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 0.00000 1.96771 A16 1.89735 -0.00000 -0.00000 0.00000 -0.00000 1.89735 A17 1.85714 0.00000 0.00000 -0.00000 0.00000 1.85715 A18 1.92679 0.00000 -0.00000 0.00000 0.00000 1.92679 A19 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 0.00000 -0.00000 0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 -0.00000 -0.00000 0.00000 0.00000 1.92452 A23 1.86985 0.00000 -0.00000 -0.00000 -0.00000 1.86985 A24 1.91185 0.00000 -0.00000 0.00000 0.00000 1.91186 A25 1.91406 0.00000 -0.00000 0.00000 0.00000 1.91406 A26 1.92793 -0.00000 -0.00000 0.00000 0.00000 1.92793 A27 1.94766 -0.00000 0.00000 0.00000 0.00000 1.94766 A28 1.93272 0.00000 0.00000 0.00000 0.00000 1.93272 A29 1.88246 0.00000 -0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 -0.00000 -0.00000 -0.00000 1.90809 A31 1.90145 0.00000 -0.00000 -0.00000 -0.00000 1.90145 A32 1.89019 -0.00000 -0.00000 -0.00000 -0.00000 1.89019 A33 1.92382 0.00000 -0.00000 -0.00000 -0.00000 1.92382 A34 1.92587 -0.00000 0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 0.00000 -0.00000 0.00000 0.00000 1.93359 A36 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A37 1.89557 -0.00000 0.00000 0.00000 0.00000 1.89557 A38 1.88809 -0.00000 0.00000 -0.00000 0.00000 1.88809 A39 1.98331 0.00000 -0.00000 0.00000 -0.00000 1.98330 A40 2.14199 -0.00000 -0.00000 -0.00000 -0.00000 2.14198 A41 2.15752 0.00000 0.00000 0.00000 0.00000 2.15752 A42 1.92821 -0.00000 0.00000 -0.00000 0.00000 1.92821 A43 2.10941 0.00000 -0.00000 -0.00000 -0.00000 2.10941 A44 2.24536 -0.00000 0.00000 0.00000 0.00000 2.24536 A45 1.99024 -0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08638 0.00000 0.00000 -0.00000 0.00000 2.08638 A47 2.20649 -0.00000 -0.00000 0.00000 -0.00000 2.20649 A48 2.11244 -0.00000 -0.00000 0.00000 -0.00000 2.11244 A49 2.09402 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07672 -0.00000 -0.00000 -0.00000 -0.00000 2.07672 A51 2.10757 -0.00000 0.00000 -0.00000 0.00000 2.10757 A52 2.09802 0.00000 0.00000 0.00000 0.00000 2.09802 A53 2.07746 0.00000 -0.00000 -0.00000 -0.00000 2.07746 A54 2.08948 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.426303D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978060 7.926394 6.673580 2 9 0 -1.989403 10.819178 2.821721 3 9 0 2.367565 9.376277 -0.054899 4 8 0 1.084483 8.418426 4.469828 5 7 0 1.125883 11.197402 5.089300 6 7 0 2.143133 10.918392 5.935821 7 7 0 2.702417 12.622722 4.566916 8 7 0 -0.492323 7.381530 6.489979 9 7 0 3.769268 4.254753 11.990198 10 6 0 3.060306 11.796361 5.583897 11 6 0 1.480534 12.212808 4.284080 12 6 0 -0.101817 10.427934 5.115866 13 6 0 -0.055088 9.191352 4.179646 14 6 0 -1.351171 8.339219 4.373844 15 6 0 -1.368886 7.117872 3.443957 16 6 0 -1.478313 7.879548 5.803317 17 6 0 -2.193852 7.228673 8.034128 18 6 0 -0.874527 7.012757 7.765486 19 6 0 2.985379 4.722566 11.278690 20 6 0 0.121025 6.429866 8.682283 21 6 0 -0.114502 6.371347 10.060184 22 6 0 0.818174 5.810044 10.914171 23 6 0 2.013889 5.301915 10.397300 24 6 0 2.264455 5.362008 9.023837 25 6 0 1.322529 5.922486 8.178025 26 6 0 0.069758 9.649392 2.729939 27 6 0 1.178920 9.295013 1.966149 28 6 0 1.283334 9.734472 0.658317 29 6 0 0.320492 10.524942 0.057871 30 6 0 -0.791301 10.885730 0.808386 31 6 0 -0.893035 10.445747 2.114692 32 1 0 4.018770 11.847709 6.081286 33 1 0 0.825676 12.618049 3.526353 34 1 0 0.912959 7.973616 5.322931 35 1 0 -2.207699 8.974703 4.140639 36 1 0 -2.744121 7.002876 8.934734 37 1 0 -1.027622 6.782075 10.475277 38 1 0 0.628809 5.770783 11.980414 39 1 0 3.191767 4.967879 8.624708 40 1 0 1.511334 5.963722 7.112587 41 1 0 1.953975 8.677607 2.398853 42 1 0 0.440836 10.847490 -0.969067 43 1 0 -1.579805 11.502672 0.394582 44 1 0 -0.929706 11.081068 4.841309 45 1 0 -0.240056 10.104653 6.146842 46 1 0 -0.486713 6.499195 3.616862 47 1 0 -2.259829 6.513980 3.627441 48 1 0 -1.377204 7.427809 2.397703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917566 0.000000 3 F 8.714946 5.416648 0.000000 4 O 4.647889 4.234223 4.799680 0.000000 5 N 5.481951 3.871689 5.596521 2.847484 0.000000 6 N 5.976869 5.175453 6.190089 3.085401 1.352495 7 N 7.665595 5.320869 5.657977 4.505911 2.188579 8 N 2.551367 5.245454 7.415753 2.764504 4.375086 9 N 9.342045 12.661553 13.163553 9.005566 10.139539 10 C 7.254373 5.838156 6.175169 4.068841 2.084555 11 C 6.630394 4.015117 5.259227 3.819514 1.343579 12 C 4.117882 2.996523 5.825859 2.421321 1.449150 13 C 4.045194 2.869731 4.882091 1.407210 2.499280 14 C 2.847100 2.994432 5.875223 2.438831 3.849271 15 C 3.697785 3.804193 5.594949 2.960215 5.057034 16 C 1.734587 4.218122 7.165868 2.938793 4.277828 17 C 1.718397 6.332670 9.531583 4.986705 5.953442 18 C 2.540047 6.338186 8.789528 4.083502 5.354892 19 C 8.187439 11.551514 12.267395 7.977055 9.148212 20 C 3.984823 7.620115 9.490343 4.756827 6.053814 21 C 4.699704 8.700218 10.839980 6.072905 7.038399 22 C 6.072310 9.922785 11.637832 6.957308 7.940242 23 C 6.758219 10.190973 11.223812 6.761018 7.982492 24 C 6.291561 9.292053 9.927156 5.610082 7.129429 25 C 4.977356 7.977248 8.988983 4.476283 6.115851 26 C 5.273540 2.370014 3.620750 2.360542 3.013026 27 C 6.427558 3.618475 2.346085 2.654379 3.657317 28 C 7.590258 4.070346 1.346305 4.037218 4.668893 29 C 7.835847 3.614009 2.350033 4.948379 5.139663 30 C 6.923878 2.343800 3.605849 4.797115 4.700953 31 C 5.610519 1.356969 4.059853 3.683378 3.672780 32 H 8.042584 6.912365 6.818153 4.792371 3.126616 33 H 6.810659 3.414252 5.070687 4.312071 2.133346 34 H 4.119043 4.772524 5.744944 0.977272 3.239247 35 H 2.847490 2.278000 6.220678 3.355037 4.117417 36 H 2.453657 7.245874 10.610177 6.049577 6.881740 37 H 4.423412 8.706328 11.364057 6.572979 7.289818 38 H 6.768948 10.780677 12.683518 7.976626 8.785371 39 H 7.115228 9.734314 9.769793 5.797409 7.454793 40 H 4.919295 7.364927 7.984455 3.632073 5.624382 41 H 6.569823 4.507258 2.584588 2.261002 3.778043 42 H 8.867452 4.502992 2.590841 5.991344 6.107007 43 H 7.360074 2.554592 4.506142 5.763561 5.427183 44 H 4.183891 2.295709 6.144197 3.359258 2.073760 45 H 3.538210 3.824551 6.766964 2.722157 2.044086 46 H 4.193713 4.642476 5.468668 2.622910 5.180897 47 H 3.433617 4.388285 6.570019 3.939664 5.961084 48 H 4.592869 3.472170 4.882118 3.366738 5.264976 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445460 6.432311 0.000000 9 N 9.148982 11.236822 7.628257 0.000000 10 C 1.317531 1.358383 5.738719 9.920644 0.000000 11 C 2.200636 1.319478 5.665634 11.311640 2.087733 12 C 2.439811 3.603077 3.364708 10.017480 3.477164 13 C 3.301362 4.419062 2.967198 10.000021 4.296938 14 C 4.615416 5.900614 2.476452 10.045427 5.733864 15 C 5.743484 6.938293 3.180586 10.374792 6.788619 16 C 4.729376 6.442428 1.300655 8.885592 5.999053 17 C 6.068473 8.067885 2.302817 7.749418 7.380623 18 C 5.263833 7.382214 1.381663 6.857085 6.566972 19 C 8.224591 10.370171 6.488163 1.157400 9.081568 20 C 5.637272 7.870914 2.467399 5.383595 6.858472 21 C 6.540864 8.785824 3.729555 4.825826 7.716692 22 C 7.254978 9.500031 4.874469 3.505099 8.323159 23 C 7.174002 9.384117 5.086556 2.591376 8.151176 24 C 6.357984 8.530763 4.254260 3.505678 7.339446 25 C 5.537142 7.735461 2.876108 4.827062 6.652201 26 C 4.023298 4.375622 4.426854 11.337588 4.658104 27 C 4.395834 4.489841 5.188401 11.515020 4.783770 28 C 5.476583 5.062897 6.534338 12.830382 5.627641 29 C 6.166613 5.514139 7.205117 13.913653 6.297622 30 C 5.907839 5.417541 6.682014 13.776849 6.202389 31 C 4.903339 4.866199 5.356597 12.553529 5.430327 32 H 2.098287 2.150987 6.361112 9.624473 1.081058 33 H 3.229561 2.145914 6.159654 12.257492 3.146780 34 H 3.249718 5.038641 1.920256 8.151128 4.392332 35 H 5.092185 6.131802 3.316642 10.936985 6.147896 36 H 6.943342 8.962437 3.345266 7.701446 8.239963 37 H 6.911546 9.106870 4.065525 5.629609 8.110476 38 H 8.082584 10.305769 5.830637 3.487252 9.117851 39 H 6.613497 8.677658 4.894415 3.488349 7.476094 40 H 5.131540 7.227821 2.532284 5.640029 6.225423 41 H 4.191305 4.563397 4.939787 10.716848 4.592940 42 H 7.111984 6.238053 8.277743 14.915937 7.120626 43 H 6.701267 6.082788 7.437761 14.683434 6.967487 44 H 3.266000 3.955287 4.073819 10.944658 4.121077 45 H 2.527111 4.182700 2.756226 9.189168 3.751157 46 H 5.641185 6.969271 3.005553 9.657311 6.671622 47 H 6.641802 7.926110 3.474311 10.554138 7.748232 48 H 6.090584 6.952403 4.187108 11.338890 6.994825 11 12 13 14 15 11 C 0.000000 12 C 2.526159 0.000000 13 C 3.390905 1.551717 0.000000 14 C 4.799094 2.544447 1.563226 0.000000 15 C 5.897743 3.918833 2.562542 1.535152 0.000000 16 C 5.462600 2.976844 2.526402 1.506936 2.481674 17 C 7.239170 4.809172 4.825293 3.916773 4.665031 18 C 6.686332 4.391014 4.275044 3.672863 4.350982 19 C 10.358227 8.947761 8.922495 8.919796 9.277940 20 C 7.391541 5.362233 5.284937 4.937169 5.489376 21 C 8.368404 6.395494 6.522015 6.142990 6.775340 22 C 9.240791 7.469380 7.586149 7.340209 7.892892 23 C 9.242098 7.658056 7.620210 7.538624 7.942911 24 C 8.367394 6.821663 6.596236 6.599922 6.886166 25 C 7.399725 5.630688 5.345124 5.240331 5.575309 26 C 3.313117 2.515594 1.525463 2.537325 2.998018 27 C 3.738623 3.583924 2.536353 3.621035 3.662673 28 C 4.396270 4.719033 3.806062 4.763663 4.651952 29 C 4.696320 5.076521 4.348396 5.118541 5.091926 30 C 4.359222 4.386268 3.844259 4.417088 4.634285 31 C 3.669139 3.103770 2.557284 3.122678 3.614987 32 H 3.131436 4.463971 5.221952 6.637856 7.638960 33 H 1.080374 2.860664 3.597887 4.874966 5.922402 34 H 4.401375 2.663893 1.930569 2.482079 3.077281 35 H 4.910088 2.738190 2.163838 1.091726 2.153322 36 H 8.162089 5.770316 5.884827 4.952560 5.661548 37 H 8.608986 6.547725 6.810684 6.305305 7.047601 38 H 10.072671 8.327359 8.545174 8.269045 8.869980 39 H 8.617329 7.278178 6.938181 7.076303 7.229260 40 H 6.859481 5.149597 4.633941 4.619267 4.804849 41 H 4.034336 3.830415 2.733402 3.865111 3.816598 42 H 5.526356 6.123471 5.431204 6.168420 6.054744 43 H 4.999816 5.062611 4.689741 5.088638 5.345058 44 H 2.720404 1.089663 2.184899 2.813165 4.225210 45 H 3.297671 1.089281 2.176739 2.737674 4.183384 46 H 6.079525 4.222576 2.784014 2.169331 1.091277 47 H 6.848221 4.710781 3.511998 2.171237 1.091848 48 H 5.883987 4.244499 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473568 4.226196 0.000000 21 C 4.717580 3.027144 2.500937 3.716518 1.399110 22 C 5.973067 4.402210 3.771734 2.451991 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933605 3.763194 2.452139 2.418940 25 C 4.161015 3.753900 2.487154 3.717392 1.398328 26 C 3.869693 6.254458 5.761966 10.288616 6.767450 27 C 4.877324 7.243323 6.561832 10.530622 7.377985 28 C 6.126864 8.530676 7.910496 11.866275 8.755307 29 C 6.576014 8.989327 8.553996 12.910305 9.549341 30 C 5.870133 8.219037 7.962920 12.723018 9.093147 31 C 4.531433 6.861590 6.611901 11.479363 7.764591 32 H 6.785388 7.984095 7.082207 8.879673 7.163144 33 H 5.739889 7.647416 7.230508 11.273939 8.085404 34 H 2.440861 4.190204 3.175600 7.094739 3.780948 35 H 2.120346 4.267092 4.331985 9.797986 5.703130 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820247 2.742034 2.723898 4.581618 2.158303 38 H 6.858818 5.066165 4.644152 2.672938 3.401457 39 H 6.184473 5.870678 4.631904 2.673275 3.401496 40 H 3.784517 4.022156 2.686835 4.590174 2.148067 41 H 4.899783 7.145642 6.290699 9.775360 6.920515 42 H 7.639175 10.054598 9.629526 13.928279 10.619145 43 H 6.510894 8.775351 8.659502 13.611560 9.864693 44 H 3.387648 5.160728 5.010490 9.858921 6.122973 45 H 2.569510 3.956062 3.547165 8.105934 4.479162 46 H 2.769338 4.791524 4.198241 8.597410 5.102219 47 H 2.685140 4.464754 4.392180 9.447909 5.588109 48 H 3.436932 5.698759 5.407221 10.257797 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410198 2.784513 2.405881 1.384470 0.000000 26 C 8.031938 9.070964 9.025997 7.925371 6.718699 27 C 8.702538 9.609487 9.366232 8.152169 7.069792 28 C 10.082641 10.990908 10.725160 9.490150 8.430823 29 C 10.839180 11.846400 11.706895 10.527270 9.387416 30 C 10.316660 11.422780 11.445320 10.360636 9.133108 31 C 8.963129 10.092017 10.174026 9.140592 7.882425 32 H 7.931338 8.369827 8.092895 7.334886 6.839174 33 H 9.088243 10.046335 10.106808 9.216428 8.167954 34 H 5.105341 5.995998 5.839456 4.726916 3.539272 35 H 6.797055 8.065465 8.393866 7.543033 6.170821 36 H 2.929225 4.246288 5.260325 5.271264 4.275219 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403496 3.868129 39 H 3.868039 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263984 9.056688 8.681822 7.414850 6.433370 42 H 11.915898 12.912381 12.744496 11.544445 10.426041 43 H 11.040900 12.199101 12.305218 11.267215 10.007198 44 H 7.076912 8.229121 8.540046 7.771991 6.543486 45 H 5.409952 6.503148 6.798010 6.086243 4.904885 46 H 6.455330 7.445024 7.325355 6.172317 4.940664 47 H 6.782547 7.941414 8.097206 7.135634 5.821595 48 H 7.837355 8.942431 8.944969 7.838039 6.554897 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626618 5.613854 6.430938 7.190862 7.201782 33 H 3.165219 3.688033 4.092688 4.082483 3.605952 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762624 4.037350 4.989101 5.046185 4.094156 36 H 7.308998 8.318974 9.601098 10.029731 9.215617 37 H 8.331628 9.142699 10.508562 11.151180 10.504505 38 H 10.046266 10.630538 12.013705 12.839164 12.369059 39 H 8.149344 8.192194 9.477653 10.607349 10.582093 40 H 5.905075 6.139529 7.478512 8.484801 8.322935 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739801 3.987837 4.920192 4.975294 4.040023 45 H 3.460994 4.488564 5.708034 6.129145 5.423382 46 H 3.319644 3.649080 4.727904 5.433658 5.217471 47 H 4.007904 4.724302 5.633939 5.957156 5.405169 48 H 2.671986 3.194755 3.927419 4.236652 3.850511 31 32 33 34 35 31 C 0.000000 32 H 6.467240 0.000000 33 H 3.108963 4.161364 0.000000 34 H 4.434619 5.022924 4.980569 0.000000 35 H 2.827856 7.126654 4.780448 3.484035 0.000000 36 H 7.860843 8.794957 8.574626 5.230841 5.211449 37 H 9.129074 8.392490 9.261796 5.633143 6.806456 38 H 11.022875 9.122532 10.880945 7.018212 8.931572 39 H 9.437847 7.381395 9.492982 5.012898 8.081816 40 H 7.130813 6.478590 7.590209 2.756918 5.632912 41 H 3.363411 5.279511 4.251046 3.182695 4.521241 42 H 3.383811 7.969286 4.846832 6.933346 6.052368 43 H 2.132492 7.987596 4.103461 6.554139 4.562655 44 H 2.799896 5.158749 2.678206 3.644672 2.561441 45 H 4.098898 4.602189 3.784166 2.559217 3.028739 46 H 4.242274 7.414808 6.258669 2.653992 3.060110 47 H 4.428920 8.595977 6.840338 3.882242 2.514209 48 H 3.069604 7.888019 5.750228 3.754958 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316980 0.000000 38 H 4.708596 2.455995 0.000000 39 H 6.282682 4.951682 4.298159 0.000000 40 H 4.744361 4.292282 4.950941 2.470236 0.000000 41 H 8.221592 8.815418 10.100100 7.352243 5.457141 42 H 11.091000 12.233437 13.910333 11.583521 9.503172 43 H 9.723065 11.144925 13.113506 11.541507 9.239410 44 H 6.056392 7.087491 9.032991 8.286841 6.107750 45 H 4.864535 5.513178 7.319011 6.656100 4.598623 46 H 5.799082 6.885526 8.469001 6.399583 4.061898 47 H 5.351721 6.962978 8.869540 7.555329 5.164368 48 H 6.691921 8.110880 9.929662 8.105698 5.719906 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478597 5.974397 4.513730 0.000000 45 H 4.571395 7.186903 6.069422 1.770147 0.000000 46 H 3.490843 6.387391 6.050845 4.763306 4.411458 47 H 4.893553 6.870283 5.983382 4.909277 4.829057 48 H 3.557914 5.131728 4.545113 4.417892 4.744960 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724516 0.0654870 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4529134440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000004 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2263 2155. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000015 0.000000760 0.000000204 2 9 0.000000296 0.000001090 0.000000699 3 9 -0.000000339 0.000000422 -0.000000088 4 8 -0.000000128 -0.000000141 0.000000001 5 7 0.000000395 -0.000000138 0.000000575 6 7 0.000000940 -0.000000524 0.000000253 7 7 0.000001118 -0.000000444 0.000000724 8 7 -0.000000245 -0.000000043 0.000000030 9 7 -0.000000524 -0.000002082 -0.000001178 10 6 0.000000804 -0.000000820 0.000000213 11 6 0.000001193 -0.000000191 0.000000250 12 6 0.000000312 -0.000000084 0.000000430 13 6 0.000000180 0.000000685 0.000000118 14 6 -0.000000169 0.000000538 0.000000232 15 6 -0.000000541 0.000000893 -0.000000040 16 6 -0.000000288 0.000000432 0.000000040 17 6 -0.000000111 0.000000270 0.000000036 18 6 -0.000000085 -0.000000068 -0.000000289 19 6 -0.000000316 -0.000001807 -0.000000843 20 6 -0.000000207 -0.000000496 -0.000000281 21 6 -0.000000080 -0.000000690 -0.000000357 22 6 -0.000000081 -0.000001104 -0.000000542 23 6 -0.000000495 -0.000001281 -0.000000704 24 6 -0.000000537 -0.000001161 -0.000000825 25 6 -0.000000383 -0.000000786 -0.000000604 26 6 -0.000000037 0.000000483 0.000000270 27 6 -0.000000132 0.000000407 -0.000000035 28 6 -0.000000245 0.000000591 0.000000245 29 6 -0.000000008 0.000000951 0.000000293 30 6 0.000000212 0.000001129 0.000000458 31 6 0.000000260 0.000000878 0.000000567 32 1 0.000000896 -0.000001079 0.000000157 33 1 0.000000849 0.000000222 0.000000547 34 1 -0.000000181 -0.000000082 -0.000000240 35 1 -0.000000071 0.000000969 0.000000310 36 1 -0.000000005 0.000000244 0.000000066 37 1 0.000000057 -0.000000472 -0.000000156 38 1 -0.000000039 -0.000001211 -0.000000521 39 1 -0.000000624 -0.000001390 -0.000000939 40 1 -0.000000558 -0.000000632 -0.000000551 41 1 -0.000000291 0.000000127 -0.000000164 42 1 -0.000000069 0.000001101 0.000000426 43 1 0.000000251 0.000001419 0.000000721 44 1 0.000000645 0.000000486 0.000000545 45 1 0.000000532 0.000000064 0.000000325 46 1 -0.000000785 0.000000544 -0.000000288 47 1 -0.000000759 0.000001023 -0.000000083 48 1 -0.000000622 0.000000996 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002082 RMS 0.000000618 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 0.000000074 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 59 DE= -1.82D-11 DEPred=-3.43D-11 R= 5.31D-01 Trust test= 5.31D-01 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00221 0.00269 0.00297 0.00402 0.00436 Eigenvalues --- 0.00844 0.01006 0.01217 0.01512 0.01649 Eigenvalues --- 0.01822 0.01914 0.02049 0.02120 0.02125 Eigenvalues --- 0.02176 0.02186 0.02220 0.02221 0.02233 Eigenvalues --- 0.02237 0.02241 0.02261 0.02264 0.02271 Eigenvalues --- 0.02290 0.02295 0.02303 0.02350 0.02453 Eigenvalues --- 0.02505 0.02555 0.02755 0.03220 0.04319 Eigenvalues --- 0.04651 0.04956 0.05178 0.05442 0.05526 Eigenvalues --- 0.05610 0.05993 0.06728 0.06791 0.07136 Eigenvalues --- 0.07272 0.08422 0.08557 0.09540 0.12654 Eigenvalues --- 0.14877 0.15469 0.15840 0.15958 0.15988 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16027 0.16090 0.16266 0.17295 0.17360 Eigenvalues --- 0.18799 0.19256 0.21207 0.21779 0.22023 Eigenvalues --- 0.22519 0.23046 0.23241 0.23396 0.23714 Eigenvalues --- 0.24119 0.24537 0.24847 0.24981 0.24996 Eigenvalues --- 0.25107 0.25417 0.25739 0.25908 0.26558 Eigenvalues --- 0.28087 0.29431 0.29504 0.30203 0.31190 Eigenvalues --- 0.32587 0.33120 0.33979 0.34543 0.34634 Eigenvalues --- 0.34710 0.34896 0.34936 0.35166 0.35499 Eigenvalues --- 0.35536 0.35570 0.35596 0.35607 0.35691 Eigenvalues --- 0.35853 0.35957 0.36031 0.36290 0.36476 Eigenvalues --- 0.38339 0.40386 0.40557 0.42461 0.42767 Eigenvalues --- 0.43328 0.43663 0.45683 0.46110 0.46815 Eigenvalues --- 0.47109 0.47303 0.47418 0.47548 0.48039 Eigenvalues --- 0.48313 0.48662 0.49916 0.51379 0.51992 Eigenvalues --- 0.52707 0.53372 0.54026 0.55765 0.60047 Eigenvalues --- 0.64772 0.66918 1.30503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.23956877D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52750 0.47250 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 -0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 -0.00000 0.00000 0.00000 2.65924 R6 1.84678 -0.00000 -0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 -0.00000 0.00000 2.55584 R8 2.53900 0.00000 0.00000 -0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 -0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49345 0.00000 -0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 -0.00000 -0.00000 0.00000 -0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 0.00000 0.00000 -0.00000 0.00000 2.70982 R33 2.64393 -0.00000 -0.00000 0.00000 -0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 -0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 -0.00000 0.00000 2.64075 R40 2.61627 -0.00000 -0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 -0.00000 -0.00000 0.00000 0.00000 1.56249 A2 1.86281 -0.00000 0.00000 -0.00000 0.00000 1.86281 A3 1.90973 -0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11318 -0.00000 -0.00000 -0.00000 -0.00000 2.11318 A5 2.25996 0.00000 0.00000 0.00000 0.00000 2.25996 A6 1.79151 0.00000 -0.00000 0.00000 -0.00000 1.79151 A7 1.78797 0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 0.00000 -0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 0.00000 -0.00000 0.00000 2.00639 A10 2.12462 -0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 -0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 -0.00000 -0.00000 0.00000 -0.00000 1.92917 A13 2.14576 0.00000 -0.00000 0.00000 0.00000 2.14576 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 0.00000 -0.00000 0.00000 0.00000 1.96771 A16 1.89735 0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85715 -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 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.832009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978056 7.926405 6.673582 2 9 0 -1.989406 10.819172 2.821719 3 9 0 2.367569 9.376282 -0.054897 4 8 0 1.084485 8.418429 4.469830 5 7 0 1.125877 11.197405 5.089302 6 7 0 2.143124 10.918396 5.935827 7 7 0 2.702409 12.622729 4.566926 8 7 0 -0.492323 7.381525 6.489975 9 7 0 3.769267 4.254743 11.990193 10 6 0 3.060296 11.796369 5.583908 11 6 0 1.480530 12.212810 4.284082 12 6 0 -0.101822 10.427934 5.115864 13 6 0 -0.055087 9.191352 4.179645 14 6 0 -1.351169 8.339215 4.373841 15 6 0 -1.368879 7.117867 3.443956 16 6 0 -1.478312 7.879547 5.803315 17 6 0 -2.193848 7.228684 8.034131 18 6 0 -0.874525 7.012759 7.765485 19 6 0 2.985378 4.722558 11.278686 20 6 0 0.121027 6.429866 8.682281 21 6 0 -0.114491 6.371365 10.060185 22 6 0 0.818184 5.810060 10.914171 23 6 0 2.013888 5.301910 10.397296 24 6 0 2.264445 5.361984 9.023831 25 6 0 1.322520 5.922465 8.178020 26 6 0 0.069759 9.649392 2.729938 27 6 0 1.178923 9.295015 1.966150 28 6 0 1.283337 9.734475 0.658318 29 6 0 0.320494 10.524942 0.057871 30 6 0 -0.791302 10.885728 0.808384 31 6 0 -0.893036 10.445744 2.114691 32 1 0 4.018757 11.847721 6.081302 33 1 0 0.825675 12.618048 3.526352 34 1 0 0.912959 7.973616 5.322931 35 1 0 -2.207699 8.974697 4.140633 36 1 0 -2.744115 7.002895 8.934740 37 1 0 -1.027602 6.782110 10.475280 38 1 0 0.628827 5.770813 11.980417 39 1 0 3.191749 4.967838 8.624699 40 1 0 1.511317 5.963687 7.112580 41 1 0 1.953979 8.677612 2.398854 42 1 0 0.440837 10.847490 -0.969067 43 1 0 -1.579806 11.502667 0.394580 44 1 0 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6.332664 9.531583 4.986702 5.953430 18 C 2.540047 6.338183 8.789528 4.083500 5.354888 19 C 8.187439 11.551514 12.267394 7.977054 9.148216 20 C 3.984823 7.620113 9.490343 4.756825 6.053813 21 C 4.699705 8.700211 10.839974 6.072898 7.038384 22 C 6.072310 9.922779 11.637826 6.957302 7.940230 23 C 6.758219 10.190972 11.223812 6.761017 7.982495 24 C 6.291561 9.292058 9.927161 5.610088 7.129445 25 C 4.977355 7.977252 8.988988 4.476290 6.115867 26 C 5.273536 2.370014 3.620750 2.360542 3.013027 27 C 6.427557 3.618475 2.346085 2.654380 3.657319 28 C 7.590256 4.070346 1.346305 4.037219 4.668895 29 C 7.835845 3.614009 2.350033 4.948380 5.139665 30 C 6.923874 2.343800 3.605848 4.797116 4.700955 31 C 5.610514 1.356969 4.059853 3.683378 3.672780 32 H 8.042568 6.912367 6.818165 4.792373 3.126616 33 H 6.810649 3.414255 5.070683 4.312068 2.133346 34 H 4.119039 4.772523 5.744945 0.977272 3.239248 35 H 2.847490 2.277998 6.220677 3.355037 4.117418 36 H 2.453657 7.245867 10.610177 6.049573 6.881725 37 H 4.423414 8.706316 11.364047 6.572967 7.289792 38 H 6.768949 10.780668 12.683509 7.976616 8.785352 39 H 7.115228 9.734323 9.769803 5.797420 7.454821 40 H 4.919294 7.364936 7.984466 3.632090 5.624413 41 H 6.569823 4.507258 2.584588 2.261003 3.778044 42 H 8.867449 4.502993 2.590841 5.991345 6.107009 43 H 7.360069 2.554592 4.506142 5.763561 5.427184 44 H 4.183879 2.295706 6.144195 3.359258 2.073760 45 H 3.538194 3.824548 6.766966 2.722158 2.044086 46 H 4.193720 4.642477 5.468671 2.622911 5.180898 47 H 3.433631 4.388284 6.570018 3.939664 5.961084 48 H 4.592877 3.472172 4.882116 3.366736 5.264976 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445461 6.432313 0.000000 9 N 9.148986 11.236826 7.628257 0.000000 10 C 1.317531 1.358384 5.738720 9.920647 0.000000 11 C 2.200636 1.319478 5.665636 11.311644 2.087733 12 C 2.439811 3.603078 3.364711 10.017485 3.477164 13 C 3.301362 4.419063 2.967200 10.000022 4.296939 14 C 4.615415 5.900615 2.476451 10.045426 5.733864 15 C 5.743483 6.938295 3.180581 10.374786 6.788620 16 C 4.729373 6.442426 1.300655 8.885592 5.999050 17 C 6.068457 8.067871 2.302816 7.749418 7.380607 18 C 5.263825 7.382208 1.381663 6.857085 6.566964 19 C 8.224594 10.370173 6.488163 1.157399 9.081570 20 C 5.637268 7.870910 2.467399 5.383595 6.858467 21 C 6.540844 8.785804 3.729554 4.825826 7.716670 22 C 7.254962 9.500014 4.874468 3.505099 8.323140 23 C 7.174004 9.384118 5.086556 2.591376 8.151176 24 C 6.358003 8.530781 4.254261 3.505678 7.339466 25 C 5.537160 7.735478 2.876110 4.827062 6.652220 26 C 4.023300 4.375626 4.426854 11.337588 4.658108 27 C 4.395838 4.489847 5.188401 11.515019 4.783776 28 C 5.476587 5.062904 6.534338 12.830382 5.627649 29 C 6.166617 5.514146 7.205117 13.913653 6.297629 30 C 5.907842 5.417548 6.682013 13.776849 6.202395 31 C 4.903341 4.866204 5.356597 12.553529 5.430330 32 H 2.098287 2.150987 6.361113 9.624476 1.081058 33 H 3.229561 2.145914 6.159656 12.257496 3.146780 34 H 3.249720 5.038643 1.920256 8.151128 4.392335 35 H 5.092185 6.131803 3.316643 10.936986 6.147897 36 H 6.943323 8.962419 3.345266 7.701446 8.239942 37 H 6.911513 9.106836 4.065523 5.629609 8.110439 38 H 8.082559 10.305742 5.830636 3.487252 9.117822 39 H 6.613531 8.677691 4.894417 3.488349 7.476130 40 H 5.131576 7.227855 2.532286 5.640029 6.225460 41 H 4.191309 4.563401 4.939788 10.716847 4.592946 42 H 7.111988 6.238061 8.277742 14.915937 7.120634 43 H 6.701269 6.082794 7.437761 14.683434 6.967492 44 H 3.266000 3.955287 4.073823 10.944665 4.121076 45 H 2.527111 4.182700 2.756230 9.189175 3.751156 46 H 5.641184 6.969273 3.005546 9.657302 6.671624 47 H 6.641801 7.926112 3.474308 10.554132 7.748233 48 H 6.090583 6.952405 4.187104 11.338882 6.994826 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390905 1.551717 0.000000 14 C 4.799095 2.544447 1.563226 0.000000 15 C 5.897743 3.918832 2.562542 1.535151 0.000000 16 C 5.462599 2.976842 2.526402 1.506936 2.481674 17 C 7.239159 4.809163 4.825290 3.916773 4.665036 18 C 6.686328 4.391011 4.275043 3.672863 4.350982 19 C 10.358230 8.947765 8.922496 8.919794 9.277934 20 C 7.391539 5.362233 5.284936 4.937168 5.489373 21 C 8.368389 6.395484 6.522009 6.142988 6.775340 22 C 9.240779 7.469373 7.586144 7.340207 7.892890 23 C 9.242099 7.658060 7.620210 7.538623 7.942906 24 C 8.367410 6.821677 6.596243 6.599922 6.886158 25 C 7.399740 5.630702 5.345131 5.240331 5.575301 26 C 3.313118 2.515594 1.525463 2.537324 2.998018 27 C 3.738623 3.583924 2.536354 3.621035 3.662673 28 C 4.396271 4.719033 3.806062 4.763663 4.651952 29 C 4.696322 5.076520 4.348396 5.118541 5.091926 30 C 4.359225 4.386267 3.844258 4.417087 4.634286 31 C 3.669141 3.103768 2.557283 3.122677 3.614988 32 H 3.131435 4.463972 5.221954 6.637857 7.638961 33 H 1.080374 2.860665 3.597886 4.874967 5.922402 34 H 4.401376 2.663895 1.930569 2.482078 3.077277 35 H 4.910090 2.738191 2.163838 1.091726 2.153322 36 H 8.162074 5.770305 5.884823 4.952560 5.661555 37 H 8.608958 6.547705 6.810672 6.305302 7.047604 38 H 10.072650 8.327347 8.545165 8.269042 8.869980 39 H 8.617357 7.278199 6.938192 7.076304 7.229249 40 H 6.859511 5.149621 4.633956 4.619269 4.804837 41 H 4.034335 3.830416 2.733403 3.865112 3.816598 42 H 5.526359 6.123471 5.431204 6.168420 6.054745 43 H 4.999819 5.062609 4.689741 5.088637 5.345059 44 H 2.720404 1.089663 2.184899 2.813165 4.225210 45 H 3.297671 1.089281 2.176739 2.737673 4.183383 46 H 6.079525 4.222576 2.784015 2.169331 1.091277 47 H 6.848221 4.710780 3.511999 2.171237 1.091848 48 H 5.883987 4.244498 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973066 4.402211 3.771734 2.451991 2.418992 23 C 6.320154 5.196350 4.265720 1.433977 2.792219 24 C 5.542389 4.933604 3.763194 2.452139 2.418940 25 C 4.161016 3.753899 2.487154 3.717392 1.398328 26 C 3.869693 6.254455 5.761965 10.288616 6.767449 27 C 4.877324 7.243321 6.561831 10.530621 7.377984 28 C 6.126864 8.530675 7.910495 11.866275 8.755307 29 C 6.576013 8.989325 8.553994 12.910305 9.549340 30 C 5.870131 8.219034 7.962918 12.723018 9.093146 31 C 4.531431 6.861586 6.611899 11.479363 7.764590 32 H 6.785385 7.984078 7.082199 8.879675 7.163138 33 H 5.739888 7.647407 7.230505 11.273942 8.085403 34 H 2.440860 4.190200 3.175597 7.094739 3.780947 35 H 2.120347 4.267092 4.331986 9.797986 5.703130 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820245 2.742037 2.723898 4.581618 2.158303 38 H 6.858817 5.066167 4.644152 2.672938 3.401457 39 H 6.184475 5.870677 4.631904 2.673275 3.401496 40 H 3.784518 4.022154 2.686835 4.590174 2.148067 41 H 4.899784 7.145642 6.290699 9.775359 6.920515 42 H 7.639174 10.054596 9.629525 13.928279 10.619144 43 H 6.510892 8.775347 8.659500 13.611560 9.864692 44 H 3.387648 5.160720 5.010489 9.858927 6.122975 45 H 2.569507 3.956050 3.547162 8.105940 4.479164 46 H 2.769338 4.791528 4.198239 8.597401 5.102214 47 H 2.685142 4.464763 4.392182 9.447904 5.588108 48 H 3.436932 5.698764 5.407220 10.257790 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031931 9.070958 9.025997 7.925377 6.718705 27 C 8.702531 9.609482 9.366231 8.152175 7.069798 28 C 10.082635 10.990902 10.725159 9.490155 8.430829 29 C 10.839174 11.846395 11.706894 10.527275 9.387421 30 C 10.316654 11.422775 11.445320 10.360641 9.133113 31 C 8.963123 10.092012 10.174026 9.140597 7.882430 32 H 7.931313 8.369805 8.092895 7.334907 6.839194 33 H 9.088231 10.046325 10.106810 9.216442 8.167968 34 H 5.105334 5.995993 5.839456 4.726922 3.539279 35 H 6.797054 8.065464 8.393867 7.543035 6.170823 36 H 2.929228 4.246290 5.260325 5.271262 4.275216 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263978 9.056683 8.681822 7.414856 6.433376 42 H 11.915892 12.912376 12.744496 11.544450 10.426046 43 H 11.040893 12.199096 12.305217 11.267219 10.007202 44 H 7.076905 8.229117 8.540051 7.772005 6.543500 45 H 5.409942 6.503143 6.798016 6.086259 4.904901 46 H 6.455328 7.445020 7.325347 6.172305 4.940653 47 H 6.782552 7.941417 8.097202 7.135623 5.821585 48 H 7.837354 8.942429 8.944963 7.838030 6.554890 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626623 5.613862 6.430948 7.190871 7.201789 33 H 3.165218 3.688030 4.092685 4.082482 3.605952 34 H 3.200441 3.617293 4.999642 5.880573 5.636136 35 H 2.762623 4.037349 4.989099 5.046183 4.094155 36 H 7.308994 8.318972 9.601097 10.029729 9.215613 37 H 8.331617 9.142688 10.508551 11.151169 10.504494 38 H 10.046257 10.630529 12.013697 12.839155 12.369051 39 H 8.149354 8.192204 9.477663 10.607359 10.582102 40 H 5.905088 6.139542 7.478524 8.484812 8.322946 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739800 3.987836 4.920190 4.975291 4.040020 45 H 3.460993 4.488565 5.708035 6.129145 5.423380 46 H 3.319646 3.649083 4.727907 5.433661 5.217474 47 H 4.007904 4.724302 5.633939 5.957155 5.405168 48 H 2.671985 3.194753 3.927418 4.236652 3.850512 31 32 33 34 35 31 C 0.000000 32 H 6.467245 0.000000 33 H 3.108964 4.161364 0.000000 34 H 4.434619 5.022927 4.980569 0.000000 35 H 2.827855 7.126655 4.780450 3.484034 0.000000 36 H 7.860839 8.794935 8.574614 5.230837 5.211450 37 H 9.129063 8.392449 9.261772 5.633132 6.806454 38 H 11.022867 9.122499 10.880928 7.018204 8.931571 39 H 9.437856 7.381436 9.493006 5.012909 8.081819 40 H 7.130824 6.478630 7.590235 2.756935 5.632915 41 H 3.363411 5.279519 4.251042 3.182696 4.521240 42 H 3.383811 7.969296 4.846831 6.933346 6.052366 43 H 2.132492 7.987602 4.103463 6.554138 4.562652 44 H 2.799893 5.158749 2.678207 3.644674 2.561442 45 H 4.098896 4.602188 3.784166 2.559220 3.028738 46 H 4.242276 7.414810 6.258669 2.653987 3.060111 47 H 4.428919 8.595979 6.840338 3.882240 2.514208 48 H 3.069605 7.888020 5.750228 3.754953 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316986 0.000000 38 H 4.708599 2.455996 0.000000 39 H 6.282679 4.951682 4.298159 0.000000 40 H 4.744357 4.292282 4.950941 2.470237 0.000000 41 H 8.221591 8.815408 10.100091 7.352254 5.457156 42 H 11.090998 12.233426 13.910324 11.583530 9.503183 43 H 9.723060 11.144914 13.113498 11.541516 9.239420 44 H 6.056382 7.087475 9.032981 8.286861 6.107773 45 H 4.864521 5.513157 7.318999 6.656124 4.598651 46 H 5.799087 6.885527 8.468999 6.399569 4.061882 47 H 5.351733 6.962988 8.869545 7.555314 5.164350 48 H 6.691927 8.110882 9.929660 8.105687 5.719895 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478596 5.974394 4.513727 0.000000 45 H 4.571397 7.186903 6.069420 1.770147 0.000000 46 H 3.490846 6.387394 6.050847 4.763306 4.411458 47 H 4.893553 6.870282 5.983381 4.909277 4.829056 48 H 3.557911 5.131728 4.545115 4.417892 4.744958 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724516 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4530359959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2414 2236. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000078 0.000000668 0.000000246 2 9 0.000000296 0.000001139 0.000000647 3 9 -0.000000363 0.000000416 -0.000000061 4 8 -0.000000137 -0.000000026 -0.000000134 5 7 0.000000664 -0.000000356 0.000000289 6 7 0.000000647 -0.000000370 0.000000412 7 7 0.000001219 -0.000000658 0.000000355 8 7 -0.000000185 0.000000057 -0.000000056 9 7 -0.000000566 -0.000002045 -0.000001203 10 6 0.000000912 -0.000000769 0.000000236 11 6 0.000000800 0.000000070 0.000000685 12 6 0.000000502 0.000000144 0.000000365 13 6 0.000000030 0.000000404 0.000000165 14 6 -0.000000173 0.000000616 0.000000112 15 6 -0.000000593 0.000000804 -0.000000074 16 6 -0.000000098 0.000000464 0.000000136 17 6 -0.000000057 0.000000218 0.000000045 18 6 -0.000000135 -0.000000059 -0.000000186 19 6 -0.000000114 -0.000001934 -0.000000688 20 6 -0.000000233 -0.000000523 -0.000000342 21 6 -0.000000110 -0.000000691 -0.000000418 22 6 -0.000000326 -0.000001068 -0.000000487 23 6 -0.000000459 -0.000001278 -0.000000802 24 6 -0.000000459 -0.000001102 -0.000000951 25 6 -0.000000504 -0.000000692 -0.000000557 26 6 0.000000065 0.000000527 0.000000247 27 6 -0.000000177 0.000000394 0.000000040 28 6 -0.000000206 0.000000592 0.000000114 29 6 -0.000000018 0.000000948 0.000000378 30 6 0.000000155 0.000001132 0.000000495 31 6 0.000000207 0.000000907 0.000000464 32 1 0.000000958 -0.000001134 0.000000170 33 1 0.000000902 0.000000216 0.000000642 34 1 -0.000000162 -0.000000145 -0.000000142 35 1 -0.000000021 0.000000926 0.000000358 36 1 -0.000000051 0.000000213 0.000000052 37 1 0.000000046 -0.000000550 -0.000000166 38 1 -0.000000063 -0.000001282 -0.000000504 39 1 -0.000000592 -0.000001320 -0.000000916 40 1 -0.000000508 -0.000000577 -0.000000562 41 1 -0.000000277 0.000000092 -0.000000138 42 1 -0.000000050 0.000001103 0.000000404 43 1 0.000000274 0.000001424 0.000000730 44 1 0.000000658 0.000000455 0.000000604 45 1 0.000000528 0.000000045 0.000000333 46 1 -0.000000762 0.000000559 -0.000000271 47 1 -0.000000754 0.000001035 -0.000000073 48 1 -0.000000631 0.000001010 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000616 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 0.000000079 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 60 DE= 2.05D-11 DEPred=-1.83D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00163 0.00237 0.00297 0.00418 0.00454 Eigenvalues --- 0.00841 0.00994 0.01231 0.01547 0.01648 Eigenvalues --- 0.01821 0.01909 0.02037 0.02118 0.02125 Eigenvalues --- 0.02176 0.02186 0.02220 0.02222 0.02233 Eigenvalues --- 0.02237 0.02239 0.02260 0.02264 0.02272 Eigenvalues --- 0.02291 0.02296 0.02299 0.02348 0.02473 Eigenvalues --- 0.02499 0.02567 0.02767 0.03220 0.04359 Eigenvalues --- 0.04663 0.04990 0.05179 0.05454 0.05527 Eigenvalues --- 0.05607 0.05982 0.06738 0.06870 0.07168 Eigenvalues --- 0.07567 0.08465 0.08551 0.09540 0.12676 Eigenvalues --- 0.14913 0.15542 0.15843 0.15962 0.15994 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16027 0.16091 0.16243 0.17328 0.17410 Eigenvalues --- 0.18804 0.19358 0.21149 0.21895 0.22025 Eigenvalues --- 0.22462 0.23038 0.23343 0.23370 0.23715 Eigenvalues --- 0.24108 0.24540 0.24862 0.24989 0.24995 Eigenvalues --- 0.25116 0.25678 0.25730 0.25903 0.26893 Eigenvalues --- 0.28184 0.29453 0.29575 0.30256 0.31245 Eigenvalues --- 0.32618 0.33148 0.33945 0.34542 0.34636 Eigenvalues --- 0.34715 0.34913 0.34954 0.35168 0.35495 Eigenvalues --- 0.35535 0.35570 0.35599 0.35603 0.35703 Eigenvalues --- 0.35855 0.35960 0.36040 0.36276 0.36504 Eigenvalues --- 0.38544 0.40492 0.40671 0.42420 0.42779 Eigenvalues --- 0.43374 0.43783 0.45808 0.46111 0.46727 Eigenvalues --- 0.47079 0.47288 0.47348 0.47569 0.48115 Eigenvalues --- 0.48354 0.48683 0.49740 0.51353 0.51989 Eigenvalues --- 0.52739 0.53416 0.54018 0.55885 0.60125 Eigenvalues --- 0.64954 0.66960 1.30604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.45507300D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59055 0.40945 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 -0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 -0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 -0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 0.00000 -0.00000 0.00000 0.00000 2.55584 R8 2.53900 0.00000 -0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 -0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 -0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 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0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D116 -3.14143 0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D117 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00061 -0.00000 -0.00000 0.00000 0.00000 0.00061 D121 3.13817 0.00000 -0.00000 0.00000 -0.00000 3.13817 D122 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 -0.00000 0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.783391D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978060 7.926397 6.673584 2 9 0 -1.989413 10.819171 2.821711 3 9 0 2.367567 9.376278 -0.054894 4 8 0 1.084481 8.418440 4.469834 5 7 0 1.125879 11.197407 5.089304 6 7 0 2.143108 10.918407 5.935853 7 7 0 2.702439 12.622696 4.566918 8 7 0 -0.492322 7.381537 6.489981 9 7 0 3.769273 4.254742 11.990186 10 6 0 3.060298 11.796358 5.583927 11 6 0 1.480559 12.212787 4.284064 12 6 0 -0.101827 10.427947 5.115860 13 6 0 -0.055092 9.191360 4.179647 14 6 0 -1.351173 8.339224 4.373846 15 6 0 -1.368886 7.117875 3.443962 16 6 0 -1.478314 7.879555 5.803320 17 6 0 -2.193850 7.228676 8.034131 18 6 0 -0.874525 7.012762 7.765487 19 6 0 2.985383 4.722558 11.278681 20 6 0 0.121029 6.429869 8.682282 21 6 0 -0.114499 6.371343 10.060183 22 6 0 0.818177 5.810036 10.914167 23 6 0 2.013893 5.301911 10.397293 24 6 0 2.264459 5.362012 9.023830 25 6 0 1.322533 5.922494 8.178022 26 6 0 0.069754 9.649394 2.729937 27 6 0 1.178919 9.295017 1.966152 28 6 0 1.283334 9.734471 0.658318 29 6 0 0.320489 10.524934 0.057867 30 6 0 -0.791307 10.885720 0.808377 31 6 0 -0.893042 10.445742 2.114685 32 1 0 4.018751 11.847709 6.081336 33 1 0 0.825722 12.618015 3.526312 34 1 0 0.912956 7.973630 5.322937 35 1 0 -2.207703 8.974705 4.140640 36 1 0 -2.744118 7.002877 8.934738 37 1 0 -1.027620 6.782067 10.475278 38 1 0 0.628812 5.770769 11.980410 39 1 0 3.191772 4.967887 8.624700 40 1 0 1.511338 5.963735 7.112584 41 1 0 1.953976 8.677617 2.398860 42 1 0 0.440834 10.847478 -0.969073 43 1 0 -1.579813 11.502656 0.394570 44 1 0 -0.929709 11.081084 4.841293 45 1 0 -0.240077 10.104671 6.146837 46 1 0 -0.486710 6.499202 3.616867 47 1 0 -2.259826 6.513980 3.627449 48 1 0 -1.377206 7.427809 2.397707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917569 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647887 4.234222 4.799680 0.000000 5 N 5.481949 3.871703 5.596524 2.847474 0.000000 6 N 5.976850 5.175468 6.190121 3.085407 1.352495 7 N 7.665594 5.320895 5.657961 4.505883 2.188579 8 N 2.551367 5.245456 7.415750 2.764502 4.375081 9 N 9.342045 12.661561 13.163543 9.005564 10.139541 10 C 7.254358 5.838177 6.175190 4.068831 2.084555 11 C 6.630402 4.015140 5.259195 3.819484 1.343580 12 C 4.117884 2.996524 5.825858 2.421320 1.449150 13 C 4.045194 2.869731 4.882091 1.407210 2.499279 14 C 2.847100 2.994430 5.875224 2.438831 3.849270 15 C 3.697784 3.804187 5.594949 2.960218 5.057033 16 C 1.734587 4.218123 7.165868 2.938792 4.277824 17 C 1.718397 6.332675 9.531582 4.986703 5.953439 18 C 2.540047 6.338190 8.789525 4.083499 5.354888 19 C 8.187439 11.551521 12.267385 7.977053 9.148214 20 C 3.984823 7.620120 9.490338 4.756824 6.053811 21 C 4.699705 8.700227 10.839976 6.072904 7.038399 22 C 6.072310 9.922794 11.637826 6.957307 7.940244 23 C 6.758219 10.190979 11.223804 6.761016 7.982492 24 C 6.291561 9.292056 9.927145 5.610079 7.129424 25 C 4.977355 7.977249 8.988973 4.476279 6.115845 26 C 5.273541 2.370014 3.620749 2.360542 3.013031 27 C 6.427559 3.618475 2.346085 2.654379 3.657319 28 C 7.590259 4.070346 1.346305 4.037218 4.668898 29 C 7.835850 3.614009 2.350033 4.948379 5.139673 30 C 6.923881 2.343800 3.605848 4.797115 4.700966 31 C 5.610522 1.356969 4.059852 3.683378 3.672791 32 H 8.042563 6.912387 6.818189 4.792366 3.126617 33 H 6.810679 3.414277 5.070620 4.312032 2.133346 34 H 4.119039 4.772523 5.744944 0.977273 3.239237 35 H 2.847491 2.277999 6.220681 3.355037 4.117418 36 H 2.453657 7.245880 10.610176 6.049574 6.881738 37 H 4.423413 8.706339 11.364055 6.572978 7.289821 38 H 6.768948 10.780688 12.683514 7.976626 8.785375 39 H 7.115228 9.734315 9.769779 5.797405 7.454788 40 H 4.919294 7.364924 7.984443 3.632067 5.624372 41 H 6.569823 4.507258 2.584588 2.261002 3.778039 42 H 8.867454 4.502993 2.590840 5.991345 6.107018 43 H 7.360078 2.554592 4.506142 5.763561 5.427198 44 H 4.183907 2.295709 6.144188 3.359258 2.073761 45 H 3.538204 3.824546 6.766966 2.722162 2.044085 46 H 4.193713 4.642469 5.468665 2.622912 5.180892 47 H 3.433616 4.388280 6.570020 3.939666 5.961082 48 H 4.592869 3.472162 4.882122 3.366743 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445447 6.432295 0.000000 9 N 9.148977 11.236802 7.628257 0.000000 10 C 1.317531 1.358383 5.738701 9.920624 0.000000 11 C 2.200636 1.319478 5.665625 11.311632 2.087733 12 C 2.439810 3.603078 3.364715 10.017496 3.477164 13 C 3.301369 4.419052 2.967199 10.000025 4.296938 14 C 4.615415 5.900609 2.476452 10.045426 5.733860 15 C 5.743489 6.938283 3.180583 10.374784 6.788617 16 C 4.729364 6.442420 1.300655 8.885592 5.999040 17 C 6.068450 8.067879 2.302816 7.749418 7.380602 18 C 5.263814 7.382200 1.381663 6.857085 6.566950 19 C 8.224584 10.370150 6.488163 1.157399 9.081547 20 C 5.637255 7.870896 2.467399 5.383595 6.858448 21 C 6.540847 8.785813 3.729556 4.825826 7.716670 22 C 7.254964 9.500018 4.874469 3.505100 8.323137 23 C 7.173992 9.384096 5.086556 2.591376 8.151153 24 C 6.357975 8.530734 4.254259 3.505678 7.339421 25 C 5.537130 7.735433 2.876107 4.827062 6.652175 26 C 4.023318 4.375620 4.426853 11.337589 4.658118 27 C 4.395860 4.489827 5.188399 11.515015 4.783784 28 C 5.476613 5.062890 6.534336 12.830376 5.627664 29 C 6.166643 5.514148 7.205116 13.913650 6.297651 30 C 5.907865 5.417561 6.682014 13.776851 6.202418 31 C 4.903360 4.866215 5.356598 12.553532 5.430349 32 H 2.098286 2.150987 6.361090 9.624443 1.081058 33 H 3.229561 2.145914 6.159649 12.257487 3.146780 34 H 3.249716 5.038614 1.920253 8.151128 4.392316 35 H 5.092183 6.131806 3.316643 10.936986 6.147897 36 H 6.943318 8.962432 3.345266 7.701446 8.239941 37 H 6.911526 9.106866 4.065526 5.629609 8.110456 38 H 8.082570 10.305761 5.830638 3.487252 9.117831 39 H 6.613492 8.677624 4.894414 3.488349 7.476069 40 H 5.131530 7.227787 2.532282 5.640029 6.225397 41 H 4.191328 4.563367 4.939784 10.716840 4.592945 42 H 7.112016 6.238064 8.277741 14.915933 7.120658 43 H 6.701292 6.082817 7.437762 14.683437 6.967519 44 H 3.265997 3.955294 4.073834 10.944682 4.121077 45 H 2.527104 4.182702 2.756235 9.189194 3.751153 46 H 5.641189 6.969250 3.005550 9.657301 6.671616 47 H 6.641802 7.926101 3.474307 10.554125 7.748228 48 H 6.090596 6.952397 4.187107 11.338882 6.994831 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390892 1.551717 0.000000 14 C 4.799089 2.544448 1.563226 0.000000 15 C 5.897731 3.918833 2.562542 1.535152 0.000000 16 C 5.462597 2.976847 2.526402 1.506936 2.481673 17 C 7.239174 4.809179 4.825294 3.916773 4.665029 18 C 6.686329 4.391022 4.275046 3.672863 4.350979 19 C 10.358219 8.947776 8.922498 8.919795 9.277932 20 C 7.391534 5.362243 5.284939 4.937168 5.489371 21 C 8.368406 6.395508 6.522019 6.142991 6.775335 22 C 9.240792 7.469395 7.586153 7.340209 7.892886 23 C 9.242089 7.658070 7.620213 7.538624 7.942904 24 C 8.367377 6.821674 6.596237 6.599920 6.886159 25 C 7.399707 5.630696 5.345123 5.240328 5.575302 26 C 3.313105 2.515594 1.525463 2.537325 2.998016 27 C 3.738595 3.583923 2.536354 3.621036 3.662674 28 C 4.396246 4.719032 3.806062 4.763664 4.651952 29 C 4.696313 5.076520 4.348396 5.118541 5.091923 30 C 4.359229 4.386268 3.844259 4.417088 4.634281 31 C 3.669146 3.103770 2.557283 3.122677 3.614983 32 H 3.131436 4.463971 5.221955 6.637852 7.638960 33 H 1.080374 2.860666 3.597867 4.874960 5.922383 34 H 4.401350 2.663895 1.930569 2.482078 3.077282 35 H 4.910094 2.738189 2.163838 1.091726 2.153322 36 H 8.162096 5.770323 5.884828 4.952560 5.661546 37 H 8.608996 6.547739 6.810688 6.305307 7.047598 38 H 10.072677 8.327376 8.545179 8.269046 8.869974 39 H 8.617305 7.278187 6.938181 7.076300 7.229253 40 H 6.859455 5.149601 4.633939 4.619264 4.804843 41 H 4.034296 3.830414 2.733403 3.865112 3.816601 42 H 5.526350 6.123471 5.431204 6.168420 6.054742 43 H 4.999833 5.062611 4.689741 5.088637 5.345053 44 H 2.720413 1.089663 2.184900 2.813172 4.225214 45 H 3.297675 1.089281 2.176739 2.737669 4.183382 46 H 6.079503 4.222577 2.784013 2.169331 1.091277 47 H 6.848213 4.710781 3.511999 2.171237 1.091848 48 H 5.883976 4.244499 2.834326 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473568 4.226196 0.000000 21 C 4.717581 3.027144 2.500937 3.716518 1.399110 22 C 5.973067 4.402210 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542387 4.933605 3.763194 2.452139 2.418940 25 C 4.161014 3.753900 2.487154 3.717392 1.398328 26 C 3.869694 6.254459 5.761966 10.288617 6.767450 27 C 4.877324 7.243322 6.561830 10.530617 7.377982 28 C 6.126864 8.530676 7.910494 11.866270 8.755304 29 C 6.576014 8.989328 8.553995 12.910302 9.549339 30 C 5.870133 8.219040 7.962921 12.723020 9.093148 31 C 4.531434 6.861593 6.611903 11.479366 7.764593 32 H 6.785372 7.984065 7.082178 8.879642 7.163111 33 H 5.739891 7.647432 7.230512 11.273935 8.085404 34 H 2.440858 4.190200 3.175596 7.094739 3.780945 35 H 2.120347 4.267093 4.331986 9.797986 5.703130 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820248 2.742034 2.723898 4.581619 2.158303 38 H 6.858819 5.066165 4.644152 2.672939 3.401457 39 H 6.184472 5.870678 4.631904 2.673275 3.401496 40 H 3.784515 4.022156 2.686835 4.590174 2.148067 41 H 4.899783 7.145640 6.290696 9.775353 6.920510 42 H 7.639176 10.054599 9.629525 13.928275 10.619143 43 H 6.510895 8.775355 8.659504 13.611563 9.864695 44 H 3.387662 5.160748 5.010509 9.858944 6.122993 45 H 2.569509 3.956066 3.547176 8.105958 4.479179 46 H 2.769338 4.791522 4.198237 8.597400 5.102214 47 H 2.685139 4.464750 4.392175 9.447897 5.588101 48 H 3.436931 5.698757 5.407219 10.257791 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031940 9.070966 9.025997 7.925369 6.718696 27 C 8.702536 9.609485 9.366228 8.152162 7.069786 28 C 10.082640 10.990905 10.725154 9.490142 8.430816 29 C 10.839182 11.846401 11.706892 10.527264 9.387410 30 C 10.316665 11.422784 11.445321 10.360634 9.133105 31 C 8.963135 10.092023 10.174028 9.140591 7.882424 32 H 7.931304 8.369793 8.092862 7.334854 6.839142 33 H 9.088256 10.046344 10.106805 9.216412 8.167939 34 H 5.105339 5.995997 5.839455 4.726915 3.539269 35 H 6.797057 8.065467 8.393867 7.543032 6.170820 36 H 2.929224 4.246288 5.260325 5.271264 4.275219 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263980 9.056684 8.681815 7.414841 6.433361 42 H 11.915899 12.912381 12.744493 11.544438 10.426035 43 H 11.040906 12.199107 12.305220 11.267213 10.007196 44 H 7.076937 8.229147 8.540068 7.772009 6.543501 45 H 5.409971 6.503170 6.798033 6.086264 4.904902 46 H 6.455324 7.445017 7.325346 6.172308 4.940657 47 H 6.782539 7.941404 8.097195 7.135623 5.821586 48 H 7.837351 8.942426 8.944963 7.838033 6.554892 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626637 5.613878 6.430972 7.190901 7.201818 33 H 3.165187 3.687976 4.092631 4.082446 3.605939 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762625 4.037352 4.989103 5.046188 4.094158 36 H 7.308999 8.318973 9.601098 10.029733 9.215621 37 H 8.331632 9.142700 10.508563 11.151184 10.504512 38 H 10.046270 10.630537 12.013705 12.839167 12.369066 39 H 8.149340 8.192185 9.477642 10.607341 10.582087 40 H 5.905069 6.139520 7.478501 8.484792 8.322928 41 H 2.145753 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407286 3.867059 3.375449 2.163437 1.083323 44 H 2.739796 3.987830 4.920183 4.975285 4.040016 45 H 3.460993 4.488565 5.708035 6.129145 5.423379 46 H 3.319640 3.649077 4.727899 5.433652 5.217465 47 H 4.007903 4.724303 5.633940 5.957155 5.405166 48 H 2.671986 3.194758 3.927421 4.236651 3.850506 31 32 33 34 35 31 C 0.000000 32 H 6.467266 0.000000 33 H 3.108956 4.161364 0.000000 34 H 4.434619 5.022910 4.980540 0.000000 35 H 2.827858 7.126653 4.780457 3.484034 0.000000 36 H 7.860847 8.794925 8.574648 5.230837 5.211450 37 H 9.129082 8.392456 9.261819 5.633141 6.806460 38 H 11.022883 9.122498 10.880962 7.018211 8.931574 39 H 9.437844 7.381366 9.492956 5.012897 8.081814 40 H 7.130808 6.478561 7.590181 2.756914 5.632909 41 H 3.363411 5.279527 4.250982 3.182695 4.521243 42 H 3.383811 7.969330 4.846796 6.933346 6.052371 43 H 2.132492 7.987634 4.103466 6.554138 4.562656 44 H 2.799891 5.158748 2.678221 3.644676 2.561447 45 H 4.098895 4.602184 3.784174 2.559225 3.028729 46 H 4.242268 7.414804 6.258638 2.653993 3.060110 47 H 4.428917 8.595973 6.840327 3.882242 2.514210 48 H 3.069599 7.888028 5.750206 3.754961 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316978 0.000000 38 H 4.708595 2.455995 0.000000 39 H 6.282682 4.951682 4.298160 0.000000 40 H 4.744361 4.292282 4.950941 2.470236 0.000000 41 H 8.221590 8.815416 10.100096 7.352232 5.457131 42 H 11.091002 12.233441 13.910335 11.583511 9.503162 43 H 9.723070 11.144934 13.113515 11.541503 9.239404 44 H 6.056413 7.087519 9.033019 8.286855 6.107760 45 H 4.864538 5.513195 7.319034 6.656121 4.598638 46 H 5.799080 6.885521 8.468994 6.399574 4.061891 47 H 5.351716 6.962971 8.869529 7.555319 5.164359 48 H 6.691919 8.110878 9.929657 8.105691 5.719900 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478591 5.974387 4.513724 0.000000 45 H 4.571398 7.186903 6.069418 1.770147 0.000000 46 H 3.490843 6.387385 6.050837 4.763309 4.411460 47 H 4.893555 6.870282 5.983379 4.909283 4.829053 48 H 3.557920 5.131726 4.545106 4.417893 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299189 0.0724517 0.0654870 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4531768642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1333 708. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000066 0.000000765 0.000000231 2 9 0.000000437 0.000001051 0.000000643 3 9 -0.000000320 0.000000404 -0.000000092 4 8 -0.000000140 -0.000000089 -0.000000019 5 7 0.000000882 0.000000153 0.000000254 6 7 0.000000798 -0.000000697 0.000000313 7 7 0.000000752 -0.000000416 0.000000413 8 7 -0.000000232 -0.000000017 0.000000025 9 7 -0.000000509 -0.000002075 -0.000001154 10 6 0.000000809 -0.000000952 0.000000362 11 6 0.000001077 -0.000000047 0.000000485 12 6 0.000000317 -0.000000086 0.000000405 13 6 0.000000158 0.000000478 0.000000080 14 6 -0.000000245 0.000000538 0.000000256 15 6 -0.000000509 0.000000940 -0.000000008 16 6 -0.000000312 0.000000464 -0.000000081 17 6 -0.000000147 0.000000237 -0.000000025 18 6 -0.000000095 -0.000000074 -0.000000199 19 6 -0.000000349 -0.000001797 -0.000000866 20 6 -0.000000218 -0.000000494 -0.000000252 21 6 -0.000000127 -0.000000695 -0.000000408 22 6 -0.000000055 -0.000001116 -0.000000527 23 6 -0.000000458 -0.000001283 -0.000000803 24 6 -0.000000481 -0.000001197 -0.000000722 25 6 -0.000000376 -0.000000762 -0.000000576 26 6 -0.000000169 0.000000570 0.000000284 27 6 -0.000000060 0.000000378 -0.000000051 28 6 -0.000000150 0.000000554 0.000000231 29 6 -0.000000082 0.000000991 0.000000283 30 6 0.000000196 0.000001132 0.000000550 31 6 0.000000093 0.000000976 0.000000560 32 1 0.000001013 -0.000001082 0.000000195 33 1 0.000000930 0.000000149 0.000000709 34 1 -0.000000168 -0.000000130 -0.000000209 35 1 -0.000000046 0.000000954 0.000000314 36 1 -0.000000012 0.000000260 0.000000058 37 1 0.000000082 -0.000000495 -0.000000161 38 1 -0.000000033 -0.000001211 -0.000000499 39 1 -0.000000658 -0.000001365 -0.000000917 40 1 -0.000000564 -0.000000631 -0.000000560 41 1 -0.000000281 0.000000089 -0.000000177 42 1 -0.000000061 0.000001104 0.000000404 43 1 0.000000290 0.000001406 0.000000733 44 1 0.000000604 0.000000475 0.000000536 45 1 0.000000525 0.000000093 0.000000383 46 1 -0.000000771 0.000000515 -0.000000291 47 1 -0.000000774 0.000001014 -0.000000088 48 1 -0.000000629 0.000001019 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000059 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 61 DE= -1.59D-11 DEPred=-2.78D-11 R= 5.72D-01 Trust test= 5.72D-01 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00231 0.00243 0.00299 0.00403 0.00479 Eigenvalues --- 0.00844 0.00993 0.01207 0.01536 0.01647 Eigenvalues --- 0.01822 0.01908 0.02054 0.02119 0.02125 Eigenvalues --- 0.02176 0.02186 0.02220 0.02221 0.02233 Eigenvalues --- 0.02237 0.02241 0.02260 0.02264 0.02271 Eigenvalues --- 0.02294 0.02295 0.02305 0.02347 0.02457 Eigenvalues --- 0.02506 0.02561 0.02770 0.03223 0.04340 Eigenvalues --- 0.04661 0.04961 0.05172 0.05433 0.05523 Eigenvalues --- 0.05609 0.05995 0.06728 0.06792 0.07148 Eigenvalues --- 0.07308 0.08431 0.08561 0.09545 0.12667 Eigenvalues --- 0.14786 0.15517 0.15842 0.15959 0.15986 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16015 Eigenvalues --- 0.16026 0.16096 0.16253 0.17298 0.17355 Eigenvalues --- 0.18796 0.19297 0.21232 0.21827 0.22023 Eigenvalues --- 0.22528 0.23045 0.23219 0.23421 0.23702 Eigenvalues --- 0.24110 0.24537 0.24844 0.24986 0.24993 Eigenvalues --- 0.25104 0.25544 0.25744 0.25905 0.26608 Eigenvalues --- 0.28204 0.29395 0.29537 0.30204 0.31159 Eigenvalues --- 0.32631 0.33159 0.34008 0.34538 0.34635 Eigenvalues --- 0.34710 0.34907 0.34946 0.35173 0.35493 Eigenvalues --- 0.35535 0.35568 0.35597 0.35602 0.35704 Eigenvalues --- 0.35859 0.35953 0.36035 0.36297 0.36490 Eigenvalues --- 0.38431 0.40406 0.40599 0.42451 0.42762 Eigenvalues --- 0.43302 0.43647 0.45711 0.46112 0.46717 Eigenvalues --- 0.47080 0.47285 0.47353 0.47567 0.48096 Eigenvalues --- 0.48330 0.48673 0.49755 0.51364 0.51998 Eigenvalues --- 0.52723 0.53406 0.54013 0.55796 0.60059 Eigenvalues --- 0.64675 0.66983 1.30559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-5.95244759D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31309393D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 -0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 -0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 -0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 -0.00000 0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 -0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 0.00000 0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.89735 -0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 -0.00000 0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 0.00000 0.00000 0.00000 0.00000 1.91525 A22 1.92452 0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 -0.00000 0.00000 0.00000 0.00000 1.86985 A24 1.91186 -0.00000 0.00000 -0.00000 -0.00000 1.91185 A25 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A26 1.92793 0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 0.00000 0.00000 -0.00000 -0.00000 1.94766 A28 1.93272 -0.00000 0.00000 -0.00000 -0.00000 1.93272 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90145 -0.00000 0.00000 -0.00000 -0.00000 1.90145 A32 1.89019 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92382 0.00000 0.00000 0.00000 0.00000 1.92382 A34 1.92587 0.00000 0.00000 0.00000 0.00000 1.92587 A35 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A37 1.89557 -0.00000 0.00000 -0.00000 -0.00000 1.89557 A38 1.88809 -0.00000 0.00000 -0.00000 -0.00000 1.88809 A39 1.98330 -0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14199 0.00000 0.00000 0.00000 0.00000 2.14199 A41 2.15752 0.00000 0.00000 -0.00000 -0.00000 2.15752 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10941 -0.00000 0.00000 0.00000 0.00000 2.10941 A44 2.24536 -0.00000 0.00000 -0.00000 -0.00000 2.24536 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A47 2.20649 0.00000 0.00000 -0.00000 -0.00000 2.20649 A48 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A49 2.09402 0.00000 0.00000 -0.00000 -0.00000 2.09402 A50 2.07672 -0.00000 0.00000 0.00000 0.00000 2.07672 A51 2.10757 0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09802 -0.00000 0.00000 -0.00000 -0.00000 2.09802 A53 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08948 0.00000 0.00000 -0.00000 -0.00000 2.08948 A55 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A56 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09440 0.00000 0.00000 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0.00061 D121 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.747454D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978049 7.926429 6.673592 2 9 0 -1.989415 10.819159 2.821707 3 9 0 2.367578 9.376289 -0.054890 4 8 0 1.084486 8.418444 4.469838 5 7 0 1.125864 11.197414 5.089306 6 7 0 2.143095 10.918421 5.935856 7 7 0 2.702409 12.622724 4.566930 8 7 0 -0.492322 7.381523 6.489974 9 7 0 3.769265 4.254713 11.990177 10 6 0 3.060275 11.796385 5.583936 11 6 0 1.480535 12.212802 4.284071 12 6 0 -0.101835 10.427944 5.115859 13 6 0 -0.055090 9.191358 4.179646 14 6 0 -1.351167 8.339214 4.373841 15 6 0 -1.368865 7.117862 3.443961 16 6 0 -1.478311 7.879552 5.803317 17 6 0 -2.193840 7.228707 8.034140 18 6 0 -0.874521 7.012767 7.765487 19 6 0 2.985377 4.722534 11.278674 20 6 0 0.121030 6.429867 8.682280 21 6 0 -0.114476 6.371383 10.060186 22 6 0 0.818198 5.810070 10.914169 23 6 0 2.013889 5.301895 10.397288 24 6 0 2.264434 5.361952 9.023819 25 6 0 1.322511 5.922442 8.178012 26 6 0 0.069757 9.649393 2.729937 27 6 0 1.178927 9.295021 1.966154 28 6 0 1.283342 9.734477 0.658321 29 6 0 0.320495 10.524936 0.057868 30 6 0 -0.791305 10.885716 0.808377 31 6 0 -0.893040 10.445737 2.114684 32 1 0 4.018727 11.847745 6.081347 33 1 0 0.825695 12.618026 3.526319 34 1 0 0.912958 7.973626 5.322936 35 1 0 -2.207700 8.974689 4.140628 36 1 0 -2.744104 7.002926 8.934753 37 1 0 -1.027576 6.782147 10.475286 38 1 0 0.628851 5.770836 11.980417 39 1 0 3.191727 4.967787 8.624683 40 1 0 1.511298 5.963651 7.112570 41 1 0 1.953986 8.677624 2.398863 42 1 0 0.440839 10.847481 -0.969071 43 1 0 -1.579813 11.502649 0.394567 44 1 0 -0.929723 11.081074 4.841290 45 1 0 -0.240084 10.104668 6.146836 46 1 0 -0.486689 6.499193 3.616875 47 1 0 -2.259805 6.513964 3.627442 48 1 0 -1.377178 7.427794 2.397706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917550 0.000000 3 F 8.714946 5.416648 0.000000 4 O 4.647881 4.234222 4.799682 0.000000 5 N 5.481917 3.871698 5.596526 2.847477 0.000000 6 N 5.976821 5.175462 6.190121 3.085408 1.352495 7 N 7.665560 5.320889 5.657974 4.505892 2.188579 8 N 2.551367 5.245456 7.415751 2.764504 4.375092 9 N 9.342045 12.661563 13.163544 9.005565 10.139561 10 C 7.254327 5.838171 6.175196 4.068837 2.084555 11 C 6.630368 4.015134 5.259205 3.819491 1.343580 12 C 4.117853 2.996521 5.825859 2.421320 1.449151 13 C 4.045182 2.869730 4.882091 1.407210 2.499279 14 C 2.847102 2.994430 5.875224 2.438832 3.849271 15 C 3.697805 3.804193 5.594950 2.960215 5.057033 16 C 1.734586 4.218118 7.165869 2.938792 4.277821 17 C 1.718398 6.332661 9.531582 4.986697 5.953413 18 C 2.540047 6.338183 8.789525 4.083496 5.354882 19 C 8.187440 11.551523 12.267387 7.977054 9.148232 20 C 3.984823 7.620117 9.490338 4.756822 6.053814 21 C 4.699706 8.700212 10.839964 6.072888 7.038372 22 C 6.072311 9.922782 11.637816 6.957294 7.940225 23 C 6.758219 10.190979 11.223805 6.761016 7.982506 24 C 6.291560 9.292068 9.927159 5.610095 7.129471 25 C 4.977354 7.977261 8.988988 4.476298 6.115890 26 C 5.273532 2.370014 3.620750 2.360543 3.013031 27 C 6.427555 3.618475 2.346085 2.654381 3.657321 28 C 7.590255 4.070346 1.346305 4.037220 4.668898 29 C 7.835843 3.614009 2.350033 4.948380 5.139671 30 C 6.923871 2.343800 3.605848 4.797116 4.700962 31 C 5.610509 1.356969 4.059853 3.683378 3.672788 32 H 8.042534 6.912381 6.818195 4.792372 3.126617 33 H 6.810644 3.414271 5.070633 4.312039 2.133346 34 H 4.119033 4.772522 5.744945 0.977272 3.239247 35 H 2.847489 2.277997 6.220677 3.355038 4.117420 36 H 2.453658 7.245862 10.610176 6.049567 6.881704 37 H 4.423415 8.706312 11.364034 6.572951 7.289766 38 H 6.768950 10.780670 12.683496 7.976605 8.785339 39 H 7.115227 9.734337 9.769805 5.797434 7.454860 40 H 4.919291 7.364948 7.984472 3.632109 5.624450 41 H 6.569822 4.507258 2.584588 2.261004 3.778043 42 H 8.867448 4.502992 2.590841 5.991346 6.107016 43 H 7.360066 2.554592 4.506142 5.763561 5.427193 44 H 4.183869 2.295705 6.144189 3.359258 2.073761 45 H 3.538170 3.824544 6.766967 2.722161 2.044085 46 H 4.193732 4.642477 5.468673 2.622912 5.180895 47 H 3.433651 4.388283 6.570019 3.939665 5.961083 48 H 4.592889 3.472171 4.882116 3.366736 5.264976 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445460 6.432308 0.000000 9 N 9.149002 11.236832 7.628257 0.000000 10 C 1.317531 1.358384 5.738715 9.920655 0.000000 11 C 2.200636 1.319478 5.665636 11.311655 2.087734 12 C 2.439810 3.603078 3.364721 10.017507 3.477164 13 C 3.301369 4.419057 2.967202 10.000027 4.296940 14 C 4.615416 5.900612 2.476450 10.045424 5.733863 15 C 5.743488 6.938287 3.180572 10.374768 6.788619 16 C 4.729363 6.442419 1.300655 8.885592 5.999039 17 C 6.068426 8.067851 2.302816 7.749418 7.380576 18 C 5.263810 7.382196 1.381662 6.857085 6.566946 19 C 8.224607 10.370177 6.488163 1.157399 9.081575 20 C 5.637261 7.870902 2.467399 5.383595 6.858455 21 C 6.540817 8.785782 3.729553 4.825827 7.716638 22 C 7.254944 9.499997 4.874467 3.505100 8.323116 23 C 7.174011 9.384118 5.086555 2.591377 8.151176 24 C 6.358033 8.530796 4.254261 3.505678 7.339487 25 C 5.537186 7.735490 2.876110 4.827062 6.652237 26 C 4.023316 4.375625 4.426855 11.337591 4.658120 27 C 4.395860 4.489837 5.188400 11.515016 4.783789 28 C 5.476612 5.062899 6.534337 12.830378 5.627667 29 C 6.166640 5.514152 7.205117 13.913652 6.297651 30 C 5.907860 5.417560 6.682014 13.776852 6.202415 31 C 4.903356 4.866214 5.356598 12.553534 5.430346 32 H 2.098287 2.150987 6.361107 9.624481 1.081058 33 H 3.229561 2.145914 6.159657 12.257508 3.146781 34 H 3.249727 5.038630 1.920254 8.151129 4.392331 35 H 5.092186 6.131807 3.316644 10.936988 6.147899 36 H 6.943285 8.962395 3.345265 7.701445 8.239905 37 H 6.911465 9.106800 4.065521 5.629610 8.110390 38 H 8.082529 10.305717 5.830635 3.487252 9.117786 39 H 6.613582 8.677721 4.894418 3.488348 7.476173 40 H 5.131625 7.227882 2.532288 5.640030 6.225499 41 H 4.191330 4.563382 4.939786 10.716841 4.592954 42 H 7.112012 6.238068 8.277742 14.915935 7.120658 43 H 6.701287 6.082812 7.437762 14.683439 6.967513 44 H 3.265997 3.955292 4.073838 10.944692 4.121077 45 H 2.527103 4.182700 2.756244 9.189205 3.751151 46 H 5.641189 6.969260 3.005534 9.657278 6.671621 47 H 6.641803 7.926106 3.474298 10.554110 7.748231 48 H 6.090592 6.952400 4.187096 11.338863 6.994830 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390896 1.551717 0.000000 14 C 4.799092 2.544447 1.563227 0.000000 15 C 5.897735 3.918832 2.562542 1.535151 0.000000 16 C 5.462594 2.976841 2.526401 1.506936 2.481674 17 C 7.239147 4.809154 4.825285 3.916773 4.665041 18 C 6.686323 4.391014 4.275042 3.672862 4.350978 19 C 10.358240 8.947785 8.922501 8.919792 9.277917 20 C 7.391538 5.362243 5.284938 4.937167 5.489364 21 C 8.368378 6.395484 6.522004 6.142986 6.775334 22 C 9.240772 7.469379 7.586141 7.340205 7.892881 23 C 9.242106 7.658077 7.620214 7.538621 7.942891 24 C 8.367428 6.821704 6.596252 6.599920 6.886138 25 C 7.399756 5.630727 5.345141 5.240330 5.575283 26 C 3.313109 2.515593 1.525463 2.537325 2.998018 27 C 3.738604 3.583924 2.536354 3.621036 3.662674 28 C 4.396254 4.719032 3.806062 4.763663 4.651953 29 C 4.696316 5.076520 4.348396 5.118541 5.091927 30 C 4.359228 4.386266 3.844258 4.417087 4.634286 31 C 3.669144 3.103768 2.557283 3.122677 3.614988 32 H 3.131435 4.463971 5.221958 6.637856 7.638962 33 H 1.080374 2.860666 3.597870 4.874962 5.922388 34 H 4.401363 2.663900 1.930569 2.482075 3.077271 35 H 4.910095 2.738191 2.163839 1.091726 2.153322 36 H 8.162060 5.770293 5.884817 4.952560 5.661562 37 H 8.608936 6.547693 6.810662 6.305299 7.047603 38 H 10.072637 8.327346 8.545160 8.269040 8.869973 39 H 8.617385 7.278235 6.938207 7.076303 7.229226 40 H 6.859537 5.149657 4.633973 4.619268 4.804814 41 H 4.034309 3.830416 2.733403 3.865113 3.816599 42 H 5.526353 6.123470 5.431204 6.168420 6.054745 43 H 4.999829 5.062609 4.689741 5.088637 5.345059 44 H 2.720412 1.089663 2.184899 2.813170 4.225213 45 H 3.297674 1.089281 2.176739 2.737671 4.183382 46 H 6.079511 4.222576 2.784016 2.169331 1.091277 47 H 6.848216 4.710781 3.511999 2.171237 1.091848 48 H 5.883979 4.244498 2.834323 2.176345 1.091228 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737623 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717579 3.027147 2.500937 3.716518 1.399110 22 C 5.973066 4.402212 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792218 24 C 5.542389 4.933603 3.763194 2.452139 2.418940 25 C 4.161017 3.753898 2.487154 3.717392 1.398328 26 C 3.869692 6.254451 5.761963 10.288618 6.767449 27 C 4.877324 7.243319 6.561829 10.530619 7.377981 28 C 6.126864 8.530673 7.910492 11.866271 8.755304 29 C 6.576013 8.989323 8.553993 12.910304 9.549339 30 C 5.870131 8.219032 7.962917 12.723021 9.093146 31 C 4.531430 6.861583 6.611898 11.479368 7.764591 32 H 6.785373 7.984041 7.082176 8.879676 7.163121 33 H 5.739887 7.647405 7.230505 11.273953 8.085406 34 H 2.440857 4.190194 3.175593 7.094740 3.780944 35 H 2.120347 4.267093 4.331987 9.797988 5.703132 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820244 2.742040 2.723898 4.581619 2.158302 38 H 6.858817 5.066169 4.644152 2.672938 3.401457 39 H 6.184475 5.870675 4.631904 2.673275 3.401496 40 H 3.784518 4.022151 2.686834 4.590175 2.148067 41 H 4.899784 7.145639 6.290696 9.775354 6.920511 42 H 7.639174 10.054594 9.629523 13.928277 10.619142 43 H 6.510892 8.775345 8.659500 13.611565 9.864693 44 H 3.387653 5.160719 5.010499 9.858953 6.122991 45 H 2.569504 3.956037 3.547167 8.105968 4.479179 46 H 2.769338 4.791532 4.198232 8.597378 5.102201 47 H 2.685143 4.464773 4.392179 9.447884 5.588098 48 H 3.436932 5.698769 5.407216 10.257773 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031926 9.070955 9.025998 7.925383 6.718711 27 C 8.702523 9.609474 9.366229 8.152177 7.069802 28 C 10.082627 10.990894 10.725155 9.490156 8.430831 29 C 10.839169 11.846390 11.706893 10.527278 9.387424 30 C 10.316651 11.422773 11.445322 10.360647 9.133118 31 C 8.963120 10.092011 10.174029 9.140605 7.882437 32 H 7.931272 8.369772 8.092890 7.334929 6.839211 33 H 9.088228 10.046325 10.106818 9.216456 8.167981 34 H 5.105325 5.995986 5.839456 4.726930 3.539287 35 H 6.797055 8.065466 8.393868 7.543037 6.170825 36 H 2.929230 4.246291 5.260324 5.271260 4.275214 37 H 1.083876 2.131768 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263967 9.056673 8.681816 7.414857 6.433378 42 H 11.915886 12.912370 12.744493 11.544452 10.426048 43 H 11.040892 12.199096 12.305221 11.267225 10.007208 44 H 7.076913 8.229130 8.540074 7.772036 6.543528 45 H 5.409945 6.503153 6.798041 6.086295 4.904936 46 H 6.455318 7.445006 7.325326 6.172279 4.940629 47 H 6.782549 7.941409 8.097184 7.135598 5.821562 48 H 7.837348 8.942419 8.944948 7.838011 6.554872 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374712 2.713581 2.389442 1.382162 32 H 5.626639 5.613883 6.430976 7.190900 7.201814 33 H 3.165193 3.687987 4.092641 4.082451 3.605939 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762623 4.037349 4.989099 5.046183 4.094154 36 H 7.308990 8.318969 9.601095 10.029726 9.215611 37 H 8.331607 9.142676 10.508540 11.151160 10.504487 38 H 10.046251 10.630519 12.013686 12.839148 12.369047 39 H 8.149365 8.192211 9.477668 10.607365 10.582111 40 H 5.905099 6.139552 7.478531 8.484819 8.322954 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739796 3.987831 4.920184 4.975285 4.040014 45 H 3.460993 4.488566 5.708036 6.129144 5.423378 46 H 3.319647 3.649084 4.727909 5.433663 5.217475 47 H 4.007903 4.724302 5.633939 5.957155 5.405168 48 H 2.671985 3.194753 3.927418 4.236652 3.850512 31 32 33 34 35 31 C 0.000000 32 H 6.467264 0.000000 33 H 3.108955 4.161364 0.000000 34 H 4.434618 5.022926 4.980551 0.000000 35 H 2.827854 7.126657 4.780456 3.484033 0.000000 36 H 7.860835 8.794890 8.574612 5.230830 5.211451 37 H 9.129056 8.392388 9.261762 5.633118 6.806455 38 H 11.022864 9.122451 10.880924 7.018194 8.931572 39 H 9.437867 7.381484 9.493027 5.012922 8.081821 40 H 7.130834 6.478672 7.590254 2.756955 5.632916 41 H 3.363411 5.279537 4.250995 3.182696 4.521241 42 H 3.383811 7.969329 4.846801 6.933346 6.052366 43 H 2.132492 7.987628 4.103463 6.554138 4.562652 44 H 2.799889 5.158748 2.678219 3.644679 2.561447 45 H 4.098894 4.602183 3.784173 2.559230 3.028735 46 H 4.242277 7.414810 6.258648 2.653980 3.060111 47 H 4.428918 8.595978 6.840329 3.882233 2.514208 48 H 3.069605 7.888027 5.750211 3.754947 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316992 0.000000 38 H 4.708602 2.455996 0.000000 39 H 6.282676 4.951682 4.298159 0.000000 40 H 4.744353 4.292281 4.950942 2.470238 0.000000 41 H 8.221588 8.815393 10.100078 7.352260 5.457166 42 H 11.090996 12.233417 13.910316 11.583535 9.503189 43 H 9.723058 11.144909 13.113496 11.541526 9.239428 44 H 6.056378 7.087473 9.032990 8.286899 6.107808 45 H 4.864504 5.513145 7.319003 6.656170 4.598696 46 H 5.799094 6.885523 8.468988 6.399538 4.061851 47 H 5.351746 6.962994 8.869541 7.555282 5.164318 48 H 6.691935 8.110881 9.929653 8.105663 5.719873 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478593 5.974387 4.513722 0.000000 45 H 4.571400 7.186902 6.069417 1.770147 0.000000 46 H 3.490847 6.387396 6.050848 4.763309 4.411458 47 H 4.893553 6.870282 5.983380 4.909281 4.829055 48 H 3.557911 5.131728 4.545115 4.417893 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724515 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4532252235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000001 0.000012 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2367 79. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000317 0.000000640 0.000000333 2 9 0.000000244 0.000001187 0.000000662 3 9 -0.000000299 0.000000391 -0.000000090 4 8 -0.000000119 0.000000036 -0.000000209 5 7 0.000000691 -0.000000445 0.000000599 6 7 0.000000304 -0.000000310 -0.000000005 7 7 0.000001577 -0.000000346 0.000000518 8 7 -0.000000310 0.000000200 -0.000000152 9 7 -0.000000347 -0.000002166 -0.000000989 10 6 0.000001023 -0.000000774 0.000000215 11 6 0.000000447 -0.000000516 0.000000705 12 6 0.000000803 0.000000499 0.000000361 13 6 -0.000000137 0.000000241 0.000000133 14 6 -0.000000167 0.000000769 -0.000000061 15 6 -0.000000653 0.000000755 -0.000000085 16 6 0.000000434 0.000000258 0.000000331 17 6 -0.000000071 0.000000164 0.000000085 18 6 -0.000000101 0.000000018 -0.000000317 19 6 -0.000000740 -0.000001560 -0.000001284 20 6 -0.000000263 -0.000000542 -0.000000415 21 6 -0.000000095 -0.000000711 -0.000000311 22 6 -0.000000113 -0.000001190 -0.000000551 23 6 -0.000000193 -0.000001424 -0.000000621 24 6 -0.000000439 -0.000001131 -0.000000602 25 6 -0.000000540 -0.000000654 -0.000000553 26 6 0.000000141 0.000000566 0.000000220 27 6 -0.000000278 0.000000421 0.000000128 28 6 -0.000000318 0.000000641 0.000000100 29 6 0.000000026 0.000000920 0.000000421 30 6 0.000000109 0.000001134 0.000000511 31 6 0.000000351 0.000000819 0.000000390 32 1 0.000000977 -0.000001143 0.000000183 33 1 0.000000876 0.000000293 0.000000597 34 1 -0.000000162 -0.000000192 -0.000000062 35 1 0.000000015 0.000000906 0.000000398 36 1 -0.000000109 0.000000208 0.000000061 37 1 0.000000016 -0.000000576 -0.000000170 38 1 -0.000000106 -0.000001284 -0.000000568 39 1 -0.000000638 -0.000001254 -0.000000933 40 1 -0.000000489 -0.000000551 -0.000000586 41 1 -0.000000274 0.000000076 -0.000000138 42 1 -0.000000042 0.000001107 0.000000390 43 1 0.000000278 0.000001433 0.000000729 44 1 0.000000654 0.000000425 0.000000634 45 1 0.000000488 0.000000026 0.000000289 46 1 -0.000000744 0.000000572 -0.000000250 47 1 -0.000000751 0.000001046 -0.000000063 48 1 -0.000000640 0.000001020 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002166 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000597 RMS 0.000000135 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 62 DE= 2.05D-11 DEPred=-1.75D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00137 0.00263 0.00307 0.00413 0.00787 Eigenvalues --- 0.00878 0.00972 0.01322 0.01632 0.01751 Eigenvalues --- 0.01828 0.01899 0.01996 0.02118 0.02125 Eigenvalues --- 0.02175 0.02189 0.02220 0.02222 0.02224 Eigenvalues --- 0.02234 0.02240 0.02256 0.02264 0.02275 Eigenvalues --- 0.02296 0.02298 0.02329 0.02365 0.02466 Eigenvalues --- 0.02510 0.02673 0.02888 0.03239 0.04346 Eigenvalues --- 0.04671 0.05091 0.05186 0.05386 0.05534 Eigenvalues --- 0.05608 0.05989 0.06736 0.06935 0.07628 Eigenvalues --- 0.07939 0.08274 0.08555 0.09540 0.12705 Eigenvalues --- 0.14865 0.15367 0.15841 0.15964 0.15987 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16015 Eigenvalues --- 0.16017 0.16100 0.16209 0.17325 0.17486 Eigenvalues --- 0.18733 0.19340 0.21345 0.22010 0.22042 Eigenvalues --- 0.22984 0.23161 0.23188 0.23679 0.23728 Eigenvalues --- 0.24089 0.24529 0.24836 0.24972 0.24998 Eigenvalues --- 0.25149 0.25557 0.25808 0.26030 0.26774 Eigenvalues --- 0.28661 0.29442 0.29899 0.30335 0.30938 Eigenvalues --- 0.32762 0.33145 0.34013 0.34516 0.34638 Eigenvalues --- 0.34712 0.34830 0.34969 0.35127 0.35493 Eigenvalues --- 0.35528 0.35565 0.35591 0.35601 0.35712 Eigenvalues --- 0.35859 0.36002 0.36036 0.36303 0.36507 Eigenvalues --- 0.38405 0.40438 0.40764 0.42475 0.42789 Eigenvalues --- 0.43383 0.43741 0.45859 0.46115 0.46374 Eigenvalues --- 0.46992 0.47244 0.47324 0.47678 0.47961 Eigenvalues --- 0.48396 0.48659 0.49343 0.51392 0.52319 Eigenvalues --- 0.52747 0.53450 0.54037 0.55888 0.60075 Eigenvalues --- 0.64912 0.67049 1.30763 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.79236633D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36755271D-03 Quartic linear search produced a step of -0.61341. Iteration 1 RMS(Cart)= 0.00001829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 -0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 -0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 -0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 -0.00000 -0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 -0.00000 0.00000 2.48977 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 -0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 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-0.00000 -0.00000 2.64246 R35 2.61455 0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04823 0.00000 -0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 -0.00000 0.00000 -0.00000 0.00000 2.64230 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 -0.00000 -0.00000 0.00000 -0.00000 2.63154 R44 2.63187 0.00000 0.00000 -0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 -0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 -0.00000 -0.00000 -0.00000 1.56249 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.298694D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978053 7.926419 6.673590 2 9 0 -1.989413 10.819167 2.821710 3 9 0 2.367570 9.376280 -0.054893 4 8 0 1.084484 8.418444 4.469836 5 7 0 1.125873 11.197412 5.089302 6 7 0 2.143105 10.918415 5.935849 7 7 0 2.702422 12.622714 4.566919 8 7 0 -0.492322 7.381530 6.489979 9 7 0 3.769266 4.254722 11.990182 10 6 0 3.060288 11.796374 5.583924 11 6 0 1.480544 12.212798 4.284066 12 6 0 -0.101830 10.427947 5.115860 13 6 0 -0.055091 9.191360 4.179647 14 6 0 -1.351169 8.339219 4.373845 15 6 0 -1.368872 7.117868 3.443965 16 6 0 -1.478311 7.879555 5.803320 17 6 0 -2.193844 7.228695 8.034137 18 6 0 -0.874523 7.012765 7.765489 19 6 0 2.985378 4.722542 11.278678 20 6 0 0.121028 6.429867 8.682282 21 6 0 -0.114492 6.371354 10.060185 22 6 0 0.818183 5.810043 10.914168 23 6 0 2.013889 5.301900 10.397291 24 6 0 2.264449 5.361987 9.023826 25 6 0 1.322524 5.922474 8.178019 26 6 0 0.069756 9.649394 2.729937 27 6 0 1.178922 9.295018 1.966152 28 6 0 1.283336 9.734472 0.658319 29 6 0 0.320491 10.524933 0.057867 30 6 0 -0.791306 10.885718 0.808377 31 6 0 -0.893041 10.445741 2.114685 32 1 0 4.018743 11.847729 6.081331 33 1 0 0.825704 12.618024 3.526316 34 1 0 0.912957 7.973628 5.322936 35 1 0 -2.207701 8.974696 4.140633 36 1 0 -2.744111 7.002907 8.934747 37 1 0 -1.027605 6.782092 10.475282 38 1 0 0.628823 5.770786 11.980413 39 1 0 3.191754 4.967848 8.624694 40 1 0 1.511323 5.963705 7.112580 41 1 0 1.953980 8.677619 2.398861 42 1 0 0.440835 10.847477 -0.969073 43 1 0 -1.579813 11.502653 0.394568 44 1 0 -0.929715 11.081080 4.841292 45 1 0 -0.240078 10.104671 6.146837 46 1 0 -0.486698 6.499195 3.616878 47 1 0 -2.259814 6.513973 3.627447 48 1 0 -1.377185 7.427799 2.397709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917559 0.000000 3 F 8.714946 5.416648 0.000000 4 O 4.647884 4.234222 4.799681 0.000000 5 N 5.481931 3.871699 5.596525 2.847476 0.000000 6 N 5.976835 5.175463 6.190118 3.085406 1.352495 7 N 7.665575 5.320889 5.657968 4.505889 2.188579 8 N 2.551367 5.245457 7.415751 2.764504 4.375089 9 N 9.342046 12.661564 13.163546 9.005566 10.139557 10 C 7.254342 5.838171 6.175190 4.068833 2.084555 11 C 6.630382 4.015134 5.259203 3.819489 1.343580 12 C 4.117866 2.996522 5.825859 2.421320 1.449150 13 C 4.045187 2.869730 4.882091 1.407210 2.499279 14 C 2.847101 2.994432 5.875222 2.438831 3.849270 15 C 3.697797 3.804194 5.594947 2.960214 5.057032 16 C 1.734587 4.218121 7.165868 2.938792 4.277823 17 C 1.718397 6.332668 9.531581 4.986701 5.953427 18 C 2.540047 6.338188 8.789525 4.083499 5.354888 19 C 8.187440 11.551524 12.267388 7.977055 9.148228 20 C 3.984823 7.620120 9.490339 4.756825 6.053817 21 C 4.699705 8.700223 10.839973 6.072900 7.038396 22 C 6.072310 9.922792 11.637824 6.957304 7.940245 23 C 6.758219 10.190981 11.223806 6.761018 7.982505 24 C 6.291561 9.292061 9.927151 5.610086 7.129447 25 C 4.977355 7.977254 8.988979 4.476288 6.115867 26 C 5.273535 2.370014 3.620750 2.360542 3.013030 27 C 6.427556 3.618475 2.346085 2.654380 3.657320 28 C 7.590256 4.070346 1.346305 4.037219 4.668898 29 C 7.835845 3.614009 2.350033 4.948380 5.139671 30 C 6.923875 2.343800 3.605848 4.797116 4.700963 31 C 5.610515 1.356969 4.059852 3.683378 3.672788 32 H 8.042548 6.912381 6.818188 4.792368 3.126616 33 H 6.810657 3.414270 5.070634 4.312038 2.133346 34 H 4.119036 4.772523 5.744944 0.977273 3.239245 35 H 2.847490 2.277999 6.220677 3.355037 4.117421 36 H 2.453657 7.245870 10.610175 6.049571 6.881722 37 H 4.423414 8.706332 11.364049 6.572971 7.289808 38 H 6.768949 10.780684 12.683510 7.976621 8.785370 39 H 7.115228 9.734324 9.769789 5.797417 7.454820 40 H 4.919294 7.364932 7.984453 3.632083 5.624404 41 H 6.569822 4.507258 2.584588 2.261003 3.778042 42 H 8.867450 4.502992 2.590840 5.991345 6.107016 43 H 7.360071 2.554592 4.506142 5.763561 5.427194 44 H 4.183884 2.295707 6.144190 3.359258 2.073761 45 H 3.538185 3.824545 6.766967 2.722161 2.044085 46 H 4.193722 4.642478 5.468672 2.622911 5.180894 47 H 3.433637 4.388283 6.570016 3.939665 5.961082 48 H 4.592882 3.472172 4.882113 3.366735 5.264975 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445457 6.432306 0.000000 9 N 9.148997 11.236826 7.628257 0.000000 10 C 1.317531 1.358383 5.738712 9.920650 0.000000 11 C 2.200636 1.319478 5.665633 11.311651 2.087733 12 C 2.439810 3.603078 3.364720 10.017504 3.477164 13 C 3.301368 4.419055 2.967202 10.000028 4.296938 14 C 4.615415 5.900610 2.476451 10.045425 5.733861 15 C 5.743486 6.938285 3.180575 10.374772 6.788616 16 C 4.729364 6.442420 1.300655 8.885592 5.999040 17 C 6.068441 8.067866 2.302816 7.749419 7.380592 18 C 5.263816 7.382202 1.381662 6.857085 6.566953 19 C 8.224603 10.370173 6.488163 1.157399 9.081571 20 C 5.637265 7.870906 2.467399 5.383595 6.858459 21 C 6.540845 8.785811 3.729555 4.825826 7.716669 22 C 7.254967 9.500022 4.874469 3.505099 8.323142 23 C 7.174009 9.384116 5.086556 2.591376 8.151174 24 C 6.358005 8.530767 4.254259 3.505678 7.339456 25 C 5.537158 7.735463 2.876107 4.827062 6.652207 26 C 4.023314 4.375622 4.426855 11.337592 4.658116 27 C 4.395857 4.489833 5.188400 11.515017 4.783785 28 C 5.476609 5.062894 6.534337 12.830379 5.627663 29 C 6.166638 5.514148 7.205117 13.913653 6.297647 30 C 5.907860 5.417558 6.682015 13.776853 6.202413 31 C 4.903355 4.866212 5.356599 12.553535 5.430344 32 H 2.098286 2.150987 6.361103 9.624474 1.081058 33 H 3.229561 2.145914 6.159655 12.257504 3.146780 34 H 3.249723 5.038626 1.920255 8.151131 4.392326 35 H 5.092186 6.131808 3.316644 10.936988 6.147899 36 H 6.943304 8.962415 3.345266 7.701447 8.239926 37 H 6.911514 9.106850 4.065525 5.629609 8.110442 38 H 8.082567 10.305757 5.830637 3.487252 9.117828 39 H 6.613532 8.677670 4.894414 3.488349 7.476117 40 H 5.131569 7.227828 2.532282 5.640029 6.225440 41 H 4.191327 4.563378 4.939786 10.716843 4.592949 42 H 7.112011 6.238064 8.277742 14.915936 7.120654 43 H 6.701286 6.082810 7.437763 14.683439 6.967512 44 H 3.265997 3.955293 4.073837 10.944689 4.121077 45 H 2.527104 4.182701 2.756242 9.189202 3.751152 46 H 5.641187 6.969257 3.005537 9.657282 6.671617 47 H 6.641801 7.926103 3.474302 10.554116 7.748229 48 H 6.090589 6.952396 4.187098 11.338867 6.994825 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390894 1.551717 0.000000 14 C 4.799091 2.544448 1.563226 0.000000 15 C 5.897733 3.918833 2.562542 1.535152 0.000000 16 C 5.462596 2.976844 2.526401 1.506936 2.481674 17 C 7.239161 4.809166 4.825290 3.916773 4.665034 18 C 6.686328 4.391019 4.275045 3.672862 4.350976 19 C 10.358236 8.947783 8.922501 8.919793 9.277921 20 C 7.391541 5.362245 5.284940 4.937168 5.489364 21 C 8.368402 6.395503 6.522016 6.142990 6.775331 22 C 9.240793 7.469393 7.586151 7.340208 7.892880 23 C 9.242104 7.658077 7.620215 7.538622 7.942894 24 C 8.367404 6.821688 6.596244 6.599919 6.886145 25 C 7.399731 5.630710 5.345131 5.240328 5.575289 26 C 3.313107 2.515594 1.525463 2.537324 2.998018 27 C 3.738601 3.583924 2.536354 3.621035 3.662672 28 C 4.396252 4.719032 3.806062 4.763663 4.651951 29 C 4.696315 5.076520 4.348396 5.118541 5.091926 30 C 4.359227 4.386267 3.844259 4.417088 4.634286 31 C 3.669143 3.103769 2.557283 3.122678 3.614988 32 H 3.131435 4.463971 5.221955 6.637854 7.638958 33 H 1.080374 2.860665 3.597870 4.874962 5.922387 34 H 4.401360 2.663898 1.930569 2.482075 3.077272 35 H 4.910095 2.738192 2.163839 1.091726 2.153322 36 H 8.162078 5.770307 5.884823 4.952560 5.661554 37 H 8.608980 6.547726 6.810681 6.305305 7.047597 38 H 10.072671 8.327370 8.545175 8.269044 8.869969 39 H 8.617343 7.278207 6.938191 7.076299 7.229236 40 H 6.859490 5.149622 4.633951 4.619264 4.804826 41 H 4.034307 3.830416 2.733403 3.865111 3.816597 42 H 5.526352 6.123471 5.431204 6.168420 6.054744 43 H 4.999828 5.062610 4.689741 5.088637 5.345059 44 H 2.720412 1.089663 2.184899 2.813171 4.225214 45 H 3.297674 1.089281 2.176740 2.737671 4.183383 46 H 6.079509 4.222577 2.784016 2.169331 1.091277 47 H 6.848214 4.710781 3.511998 2.171237 1.091848 48 H 5.883976 4.244498 2.834322 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717581 3.027145 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933605 3.763194 2.452139 2.418940 25 C 4.161015 3.753900 2.487154 3.717392 1.398328 26 C 3.869693 6.254455 5.761966 10.288619 6.767451 27 C 4.877323 7.243320 6.561830 10.530620 7.377983 28 C 6.126863 8.530674 7.910494 11.866272 8.755305 29 C 6.576013 8.989325 8.553994 12.910305 9.549340 30 C 5.870132 8.219036 7.962920 12.723022 9.093148 31 C 4.531432 6.861588 6.611902 11.479368 7.764593 32 H 6.785373 7.984057 7.082183 8.879670 7.163124 33 H 5.739888 7.647417 7.230510 11.273950 8.085409 34 H 2.440857 4.190197 3.175596 7.094741 3.780947 35 H 2.120347 4.267093 4.331987 9.797988 5.703132 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820248 2.742035 2.723899 4.581619 2.158303 38 H 6.858819 5.066166 4.644152 2.672938 3.401457 39 H 6.184473 5.870678 4.631904 2.673275 3.401496 40 H 3.784515 4.022155 2.686835 4.590174 2.148067 41 H 4.899783 7.145640 6.290696 9.775355 6.920512 42 H 7.639175 10.054596 9.629524 13.928278 10.619143 43 H 6.510894 8.775350 8.659503 13.611565 9.864696 44 H 3.387656 5.160732 5.010505 9.858950 6.122994 45 H 2.569507 3.956052 3.547173 8.105966 4.479181 46 H 2.769336 4.791523 4.198229 8.597382 5.102201 47 H 2.685142 4.464763 4.392177 9.447889 5.588099 48 H 3.436932 5.698763 5.407215 10.257776 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410198 2.784513 2.405881 1.384470 0.000000 26 C 8.031937 9.070964 9.026000 7.925375 6.718702 27 C 8.702534 9.609483 9.366230 8.152169 7.069793 28 C 10.082637 10.990903 10.725157 9.490149 8.430822 29 C 10.839179 11.846399 11.706894 10.527270 9.387416 30 C 10.316662 11.422782 11.445323 10.360640 9.133110 31 C 8.963131 10.092021 10.174031 9.140597 7.882429 32 H 7.931304 8.369800 8.092887 7.334894 6.839177 33 H 9.088250 10.046344 10.106817 9.216435 8.167960 34 H 5.105336 5.995995 5.839457 4.726922 3.539277 35 H 6.797058 8.065468 8.393868 7.543034 6.170822 36 H 2.929225 4.246289 5.260325 5.271264 4.275219 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868129 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263977 9.056682 8.681818 7.414848 6.433369 42 H 11.915896 12.912380 12.744495 11.544444 10.426041 43 H 11.040903 12.199105 12.305222 11.267219 10.007201 44 H 7.076931 8.229144 8.540073 7.772020 6.543512 45 H 5.409965 6.503168 6.798039 6.086278 4.904916 46 H 6.455314 7.445004 7.325329 6.172288 4.940637 47 H 6.782541 7.941404 8.097188 7.135610 5.821574 48 H 7.837346 8.942418 8.944951 7.838017 6.554877 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626635 5.613877 6.430969 7.190896 7.201811 33 H 3.165193 3.687987 4.092641 4.082452 3.605940 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762624 4.037350 4.989100 5.046184 4.094156 36 H 7.308995 8.318971 9.601096 10.029729 9.215615 37 H 8.331625 9.142694 10.508557 11.151178 10.504506 38 H 10.046265 10.630533 12.013701 12.839162 12.369061 39 H 8.149350 8.192196 9.477652 10.607350 10.582097 40 H 5.905080 6.139532 7.478512 8.484802 8.322937 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739797 3.987832 4.920185 4.975287 4.040016 45 H 3.460993 4.488566 5.708036 6.129145 5.423379 46 H 3.319647 3.649083 4.727908 5.433662 5.217475 47 H 4.007902 4.724300 5.633937 5.957154 5.405167 48 H 2.671984 3.194750 3.927415 4.236651 3.850511 31 32 33 34 35 31 C 0.000000 32 H 6.467261 0.000000 33 H 3.108955 4.161364 0.000000 34 H 4.434619 5.022920 4.980550 0.000000 35 H 2.827856 7.126656 4.780457 3.484033 0.000000 36 H 7.860840 8.794912 8.574628 5.230834 5.211450 37 H 9.129075 8.392443 9.261802 5.633135 6.806461 38 H 11.022878 9.122497 10.880955 7.018208 8.931576 39 H 9.437853 7.381421 9.492990 5.012907 8.081816 40 H 7.130817 6.478608 7.590212 2.756929 5.632910 41 H 3.363411 5.279530 4.250995 3.182695 4.521240 42 H 3.383811 7.969324 4.846802 6.933345 6.052367 43 H 2.132492 7.987626 4.103463 6.554138 4.562654 44 H 2.799891 5.158748 2.678219 3.644679 2.561449 45 H 4.098895 4.602184 3.784172 2.559228 3.028735 46 H 4.242277 7.414805 6.258647 2.653981 3.060111 47 H 4.428918 8.595974 6.840328 3.882235 2.514207 48 H 3.069604 7.888022 5.750210 3.754947 2.473951 36 37 38 39 40 36 H 0.000000 37 H 2.316980 0.000000 38 H 4.708597 2.455995 0.000000 39 H 6.282682 4.951682 4.298159 0.000000 40 H 4.744360 4.292281 4.950941 2.470237 0.000000 41 H 8.221589 8.815410 10.100092 7.352244 5.457144 42 H 11.090998 12.233435 13.910331 11.583521 9.503172 43 H 9.723063 11.144928 13.113510 11.541512 9.239412 44 H 6.056393 7.087504 9.033012 8.286872 6.107777 45 H 4.864521 5.513181 7.319027 6.656140 4.598659 46 H 5.799083 6.885515 8.468983 6.399551 4.061867 47 H 5.351733 6.962979 8.869532 7.555301 5.164341 48 H 6.691927 8.110877 9.929651 8.105671 5.719882 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478593 5.974389 4.513724 0.000000 45 H 4.571399 7.186903 6.069418 1.770147 0.000000 46 H 3.490845 6.387395 6.050849 4.763310 4.411459 47 H 4.893551 6.870280 5.983380 4.909282 4.829055 48 H 3.557908 5.131726 4.545115 4.417894 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724516 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4531400745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40162.chk" B after Tr= 0.000013 -0.000017 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2557. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3472 3343. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3316 1967. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000051 0.000000642 0.000000214 2 9 0.000000391 0.000001085 0.000000649 3 9 -0.000000343 0.000000416 -0.000000078 4 8 -0.000000130 -0.000000120 -0.000000045 5 7 0.000000653 -0.000000056 0.000000317 6 7 0.000000815 -0.000000577 0.000000373 7 7 0.000000954 -0.000000568 0.000000434 8 7 -0.000000204 0.000000051 -0.000000148 9 7 -0.000000486 -0.000002097 -0.000001131 10 6 0.000000917 -0.000000783 0.000000301 11 6 0.000000963 0.000000000 0.000000483 12 6 0.000000362 0.000000011 0.000000338 13 6 0.000000061 0.000000416 0.000000141 14 6 -0.000000144 0.000000593 0.000000205 15 6 -0.000000638 0.000000834 -0.000000063 16 6 -0.000000273 0.000000486 -0.000000036 17 6 -0.000000070 0.000000309 0.000000045 18 6 -0.000000225 -0.000000123 -0.000000001 19 6 -0.000000421 -0.000001752 -0.000000941 20 6 -0.000000217 -0.000000493 -0.000000372 21 6 -0.000000107 -0.000000715 -0.000000327 22 6 -0.000000102 -0.000001091 -0.000000543 23 6 -0.000000393 -0.000001318 -0.000000748 24 6 -0.000000527 -0.000001172 -0.000000752 25 6 -0.000000364 -0.000000749 -0.000000546 26 6 -0.000000017 0.000000562 0.000000236 27 6 -0.000000124 0.000000379 0.000000027 28 6 -0.000000185 0.000000571 0.000000151 29 6 -0.000000026 0.000000975 0.000000315 30 6 0.000000169 0.000001117 0.000000544 31 6 0.000000113 0.000000924 0.000000508 32 1 0.000000972 -0.000001106 0.000000191 33 1 0.000000934 0.000000185 0.000000687 34 1 -0.000000118 -0.000000086 -0.000000186 35 1 0.000000004 0.000000987 0.000000375 36 1 -0.000000026 0.000000243 0.000000064 37 1 0.000000059 -0.000000482 -0.000000155 38 1 -0.000000051 -0.000001205 -0.000000520 39 1 -0.000000654 -0.000001372 -0.000000939 40 1 -0.000000542 -0.000000643 -0.000000591 41 1 -0.000000280 0.000000111 -0.000000151 42 1 -0.000000052 0.000001107 0.000000404 43 1 0.000000271 0.000001416 0.000000729 44 1 0.000000653 0.000000474 0.000000581 45 1 0.000000518 0.000000034 0.000000347 46 1 -0.000000761 0.000000553 -0.000000295 47 1 -0.000000747 0.000001026 -0.000000069 48 1 -0.000000633 0.000000998 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002097 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000046 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 63 DE= -1.96D-11 DEPred=-3.30D-11 R= 5.93D-01 Trust test= 5.93D-01 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00218 0.00284 0.00294 0.00405 0.00425 Eigenvalues --- 0.00848 0.00977 0.01325 0.01465 0.01640 Eigenvalues --- 0.01817 0.01855 0.02000 0.02119 0.02125 Eigenvalues --- 0.02176 0.02187 0.02215 0.02221 0.02228 Eigenvalues --- 0.02233 0.02238 0.02256 0.02264 0.02269 Eigenvalues --- 0.02295 0.02298 0.02310 0.02354 0.02402 Eigenvalues --- 0.02509 0.02520 0.02775 0.03186 0.04348 Eigenvalues --- 0.04626 0.04962 0.05174 0.05394 0.05530 Eigenvalues --- 0.05611 0.05966 0.06652 0.06777 0.07120 Eigenvalues --- 0.07377 0.08199 0.08574 0.09541 0.12674 Eigenvalues --- 0.15044 0.15381 0.15859 0.15957 0.15986 Eigenvalues --- 0.15999 0.16000 0.16003 0.16005 0.16015 Eigenvalues --- 0.16021 0.16082 0.16251 0.17318 0.17446 Eigenvalues --- 0.18783 0.19358 0.21148 0.22008 0.22032 Eigenvalues --- 0.22483 0.23038 0.23323 0.23376 0.23710 Eigenvalues --- 0.24100 0.24419 0.24735 0.24936 0.24990 Eigenvalues --- 0.25005 0.25485 0.25757 0.25912 0.27200 Eigenvalues --- 0.28815 0.29448 0.29787 0.30097 0.30493 Eigenvalues --- 0.32209 0.33112 0.34023 0.34526 0.34583 Eigenvalues --- 0.34713 0.34736 0.34972 0.35069 0.35496 Eigenvalues --- 0.35531 0.35570 0.35594 0.35607 0.35715 Eigenvalues --- 0.35806 0.35969 0.36041 0.36295 0.36544 Eigenvalues --- 0.38535 0.40495 0.40620 0.42459 0.42757 Eigenvalues --- 0.43351 0.43726 0.45848 0.46117 0.46643 Eigenvalues --- 0.46970 0.47184 0.47347 0.47631 0.47878 Eigenvalues --- 0.48456 0.48641 0.49548 0.51364 0.52037 Eigenvalues --- 0.52824 0.53460 0.54021 0.56070 0.60066 Eigenvalues --- 0.64679 0.66961 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.19246415D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.81442 0.18558 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 -0.00000 0.00000 -0.00000 2.54415 R5 2.65924 0.00000 -0.00000 0.00000 0.00000 2.65924 R6 1.84678 -0.00000 -0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 0.00000 -0.00000 2.49345 R13 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0.00000 3.14143 D97 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13392 0.00000 -0.00000 0.00000 0.00000 -3.13392 D99 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D100 0.00427 0.00000 -0.00000 -0.00000 -0.00000 0.00427 D101 -3.12672 0.00000 0.00000 0.00000 0.00000 -3.12672 D102 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D103 0.00018 0.00000 -0.00000 -0.00000 -0.00000 0.00018 D104 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D105 -0.01164 -0.00000 -0.00000 -0.00000 -0.00000 -0.01164 D106 3.12677 -0.00000 -0.00000 -0.00000 -0.00000 3.12677 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D110 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 D111 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D112 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 -0.00000 0.00000 0.00000 0.00049 D115 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D116 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D117 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D120 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 -0.00000 -0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 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 0.000009 0.000004 NO Predicted change in Energy=-5.972671D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978054 7.926416 6.673590 2 9 0 -1.989418 10.819162 2.821706 3 9 0 2.367575 9.376286 -0.054890 4 8 0 1.084483 8.418447 4.469838 5 7 0 1.125869 11.197412 5.089307 6 7 0 2.143091 10.918419 5.935867 7 7 0 2.702430 12.622701 4.566925 8 7 0 -0.492322 7.381531 6.489977 9 7 0 3.769271 4.254724 11.990177 10 6 0 3.060282 11.796370 5.583943 11 6 0 1.480554 12.212787 4.284063 12 6 0 -0.101835 10.427948 5.115858 13 6 0 -0.055093 9.191361 4.179646 14 6 0 -1.351171 8.339219 4.373844 15 6 0 -1.368874 7.117868 3.443963 16 6 0 -1.478312 7.879554 5.803319 17 6 0 -2.193844 7.228694 8.034137 18 6 0 -0.874522 7.012766 7.765488 19 6 0 2.985382 4.722544 11.278674 20 6 0 0.121030 6.429869 8.682281 21 6 0 -0.114485 6.371365 10.060184 22 6 0 0.818191 5.810055 10.914167 23 6 0 2.013892 5.301902 10.397288 24 6 0 2.264446 5.361980 9.023822 25 6 0 1.322521 5.922466 8.178015 26 6 0 0.069754 9.649394 2.729937 27 6 0 1.178923 9.295021 1.966153 28 6 0 1.283338 9.734475 0.658320 29 6 0 0.320492 10.524934 0.057866 30 6 0 -0.791308 10.885716 0.808375 31 6 0 -0.893043 10.445738 2.114683 32 1 0 4.018731 11.847727 6.081360 33 1 0 0.825723 12.618009 3.526303 34 1 0 0.912956 7.973632 5.322938 35 1 0 -2.207703 8.974696 4.140634 36 1 0 -2.744109 7.002906 8.934747 37 1 0 -1.027594 6.782111 10.475283 38 1 0 0.628836 5.770805 11.980413 39 1 0 3.191748 4.967832 8.624688 40 1 0 1.511316 5.963690 7.112575 41 1 0 1.953982 8.677625 2.398864 42 1 0 0.440837 10.847478 -0.969073 43 1 0 -1.579815 11.502648 0.394565 44 1 0 -0.929718 11.081083 4.841286 45 1 0 -0.240089 10.104674 6.146835 46 1 0 -0.486698 6.499197 3.616873 47 1 0 -2.259814 6.513971 3.627446 48 1 0 -1.377190 7.427800 2.397707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917559 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647883 4.234222 4.799681 0.000000 5 N 5.481929 3.871705 5.596525 2.847473 0.000000 6 N 5.976826 5.175469 6.190132 3.085410 1.352495 7 N 7.665574 5.320900 5.657960 4.505877 2.188579 8 N 2.551367 5.245457 7.415750 2.764502 4.375085 9 N 9.342045 12.661564 13.163540 9.005564 10.139551 10 C 7.254335 5.838181 6.175200 4.068830 2.084555 11 C 6.630384 4.015144 5.259189 3.819477 1.343580 12 C 4.117866 2.996523 5.825857 2.421320 1.449150 13 C 4.045187 2.869730 4.882091 1.407210 2.499279 14 C 2.847101 2.994430 5.875224 2.438832 3.849270 15 C 3.697796 3.804189 5.594950 2.960217 5.057032 16 C 1.734587 4.218121 7.165868 2.938792 4.277821 17 C 1.718397 6.332668 9.531581 4.986699 5.953422 18 C 2.540047 6.338188 8.789524 4.083497 5.354883 19 C 8.187439 11.551524 12.267383 7.977053 9.148222 20 C 3.984823 7.620120 9.490337 4.756822 6.053811 21 C 4.699705 8.700221 10.839968 6.072894 7.038382 22 C 6.072311 9.922790 11.637818 6.957299 7.940232 23 C 6.758219 10.190981 11.223802 6.761015 7.982499 24 C 6.291560 9.292064 9.927150 5.610087 7.129449 25 C 4.977354 7.977257 8.988979 4.476289 6.115868 26 C 5.273536 2.370014 3.620750 2.360542 3.013033 27 C 6.427557 3.618475 2.346085 2.654380 3.657320 28 C 7.590257 4.070346 1.346305 4.037219 4.668900 29 C 7.835847 3.614009 2.350033 4.948380 5.139675 30 C 6.923876 2.343800 3.605848 4.797116 4.700968 31 C 5.610516 1.356969 4.059853 3.683378 3.672793 32 H 8.042538 6.912391 6.818204 4.792367 3.126617 33 H 6.810666 3.414282 5.070603 4.312022 2.133346 34 H 4.119035 4.772523 5.744944 0.977272 3.239240 35 H 2.847490 2.277998 6.220680 3.355038 4.117420 36 H 2.453658 7.245871 10.610176 6.049570 6.881717 37 H 4.423415 8.706327 11.364042 6.572963 7.289789 38 H 6.768950 10.780681 12.683502 7.976613 8.785354 39 H 7.115227 9.734328 9.769790 5.797421 7.454826 40 H 4.919292 7.364937 7.984456 3.632090 5.624413 41 H 6.569823 4.507258 2.584588 2.261003 3.778040 42 H 8.867452 4.502992 2.590840 5.991345 6.107020 43 H 7.360072 2.554592 4.506142 5.763561 5.427200 44 H 4.183890 2.295707 6.144185 3.359258 2.073761 45 H 3.538182 3.824543 6.766967 2.722163 2.044084 46 H 4.193724 4.642473 5.468670 2.622914 5.180893 47 H 3.433636 4.388280 6.570021 3.939666 5.961082 48 H 4.592880 3.472165 4.882120 3.366740 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445450 6.432296 0.000000 9 N 9.148987 11.236808 7.628256 0.000000 10 C 1.317531 1.358383 5.738702 9.920632 0.000000 11 C 2.200636 1.319478 5.665628 11.311640 2.087734 12 C 2.439810 3.603078 3.364720 10.017506 3.477164 13 C 3.301372 4.419051 2.967201 10.000027 4.296939 14 C 4.615415 5.900608 2.476451 10.045424 5.733860 15 C 5.743490 6.938281 3.180576 10.374773 6.788617 16 C 4.729359 6.442416 1.300655 8.885591 5.999034 17 C 6.068428 8.067860 2.302816 7.749418 7.380579 18 C 5.263804 7.382192 1.381662 6.857085 6.566939 19 C 8.224592 10.370155 6.488163 1.157399 9.081553 20 C 5.637252 7.870892 2.467399 5.383595 6.858443 21 C 6.540822 8.785790 3.729554 4.825826 7.716642 22 C 7.254945 9.500000 4.874468 3.505099 8.323115 23 C 7.173998 9.384099 5.086555 2.591376 8.151156 24 C 6.358004 8.530758 4.254260 3.505677 7.339449 25 C 5.537158 7.735455 2.876109 4.827062 6.652201 26 C 4.023325 4.375621 4.426854 11.337590 4.658124 27 C 4.395869 4.489826 5.188399 11.515014 4.783792 28 C 5.476623 5.062891 6.534336 12.830375 5.627673 29 C 6.166652 5.514152 7.205116 13.913650 6.297660 30 C 5.907871 5.417566 6.682014 13.776852 6.202426 31 C 4.903365 4.866219 5.356598 12.553534 5.430355 32 H 2.098287 2.150987 6.361091 9.624451 1.081058 33 H 3.229561 2.145914 6.159652 12.257495 3.146781 34 H 3.249721 5.038613 1.920253 8.151128 4.392318 35 H 5.092184 6.131808 3.316643 10.936987 6.147898 36 H 6.943289 8.962408 3.345266 7.701446 8.239912 37 H 6.911482 9.106825 4.065524 5.629609 8.110409 38 H 8.082539 10.305730 5.830636 3.487252 9.117795 39 H 6.613541 8.677666 4.894415 3.488348 7.476119 40 H 5.131581 7.227829 2.532284 5.640029 6.225445 41 H 4.191338 4.563364 4.939785 10.716838 4.592952 42 H 7.112025 6.238068 8.277741 14.915932 7.120668 43 H 6.701297 6.082823 7.437762 14.683438 6.967526 44 H 3.265996 3.955296 4.073841 10.944694 4.121077 45 H 2.527100 4.182701 2.756243 9.189207 3.751150 46 H 5.641192 6.969249 3.005540 9.657285 6.671617 47 H 6.641803 7.926100 3.474301 10.554114 7.748228 48 H 6.090597 6.952395 4.187100 11.338869 6.994831 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390889 1.551717 0.000000 14 C 4.799089 2.544448 1.563226 0.000000 15 C 5.897729 3.918833 2.562542 1.535152 0.000000 16 C 5.462594 2.976845 2.526402 1.506936 2.481674 17 C 7.239160 4.809166 4.825289 3.916773 4.665036 18 C 6.686323 4.391020 4.275044 3.672862 4.350978 19 C 10.358226 8.947785 8.922500 8.919793 9.277922 20 C 7.391533 5.362246 5.284939 4.937167 5.489366 21 C 8.368389 6.395498 6.522011 6.142988 6.775334 22 C 9.240779 7.469390 7.586147 7.340207 7.892882 23 C 9.242094 7.658078 7.620214 7.538622 7.942895 24 C 8.367399 6.821694 6.596246 6.599919 6.886145 25 C 7.399728 5.630717 5.345133 5.240329 5.575289 26 C 3.313103 2.515593 1.525463 2.537325 2.998017 27 C 3.738589 3.583923 2.536354 3.621036 3.662674 28 C 4.396242 4.719031 3.806062 4.763664 4.651953 29 C 4.696311 5.076519 4.348396 5.118542 5.091925 30 C 4.359230 4.386267 3.844258 4.417088 4.634283 31 C 3.669147 3.103769 2.557283 3.122677 3.614985 32 H 3.131436 4.463971 5.221958 6.637853 7.638961 33 H 1.080374 2.860666 3.597861 4.874960 5.922379 34 H 4.401348 2.663898 1.930570 2.482076 3.077276 35 H 4.910096 2.738190 2.163839 1.091726 2.153322 36 H 8.162077 5.770307 5.884822 4.952560 5.661555 37 H 8.608963 6.547717 6.810674 6.305303 7.047600 38 H 10.072654 8.327363 8.545169 8.269043 8.869972 39 H 8.617342 7.278217 6.938196 7.076301 7.229235 40 H 6.859493 5.149635 4.633958 4.619265 4.804824 41 H 4.034289 3.830415 2.733403 3.865113 3.816601 42 H 5.526348 6.123470 5.431204 6.168421 6.054744 43 H 4.999836 5.062609 4.689741 5.088637 5.345056 44 H 2.720416 1.089663 2.184900 2.813173 4.225215 45 H 3.297676 1.089281 2.176740 2.737669 4.183382 46 H 6.079501 4.222577 2.784015 2.169331 1.091277 47 H 6.848212 4.710781 3.511999 2.171237 1.091848 48 H 5.883973 4.244498 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451991 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933604 3.763194 2.452139 2.418940 25 C 4.161015 3.753899 2.487154 3.717392 1.398328 26 C 3.869693 6.254455 5.761965 10.288617 6.767449 27 C 4.877323 7.243320 6.561829 10.530616 7.377981 28 C 6.126864 8.530674 7.910493 11.866268 8.755303 29 C 6.576014 8.989326 8.553994 12.910302 9.549339 30 C 5.870132 8.219036 7.962919 12.723020 9.093147 31 C 4.531432 6.861588 6.611901 11.479367 7.764592 32 H 6.785366 7.984040 7.082166 8.879647 7.163104 33 H 5.739889 7.647422 7.230509 11.273941 8.085405 34 H 2.440857 4.190196 3.175593 7.094739 3.780944 35 H 2.120347 4.267093 4.331986 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820246 2.742037 2.723899 4.581619 2.158302 38 H 6.858818 5.066167 4.644152 2.672938 3.401457 39 H 6.184473 5.870676 4.631904 2.673274 3.401496 40 H 3.784516 4.022153 2.686834 4.590174 2.148067 41 H 4.899783 7.145639 6.290695 9.775351 6.920509 42 H 7.639175 10.054597 9.629524 13.928275 10.619142 43 H 6.510894 8.775351 8.659503 13.611564 9.864695 44 H 3.387661 5.160737 5.010509 9.858955 6.122998 45 H 2.569506 3.956050 3.547173 8.105971 4.479184 46 H 2.769337 4.791527 4.198233 8.597385 5.102205 47 H 2.685141 4.464763 4.392177 9.447888 5.588099 48 H 3.436932 5.698764 5.407217 10.257779 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031933 9.070960 9.025998 7.925376 6.718704 27 C 8.702528 9.609478 9.366227 8.152169 7.069793 28 C 10.082632 10.990898 10.725153 9.490148 8.430822 29 C 10.839175 11.846395 11.706892 10.527270 9.387417 30 C 10.316658 11.422779 11.445322 10.360640 9.133112 31 C 8.963128 10.092017 10.174029 9.140599 7.882431 32 H 7.931271 8.369766 8.092864 7.334884 6.839169 33 H 9.088242 10.046334 10.106810 9.216431 8.167957 34 H 5.105331 5.995990 5.839455 4.726923 3.539279 35 H 6.797056 8.065467 8.393867 7.543035 6.170822 36 H 2.929228 4.246290 5.260324 5.271262 4.275216 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263971 9.056676 8.681814 7.414847 6.433369 42 H 11.915892 12.912375 12.744492 11.544444 10.426041 43 H 11.040899 12.199102 12.305221 11.267220 10.007202 44 H 7.076931 8.229144 8.540078 7.772029 6.543522 45 H 5.409961 6.503166 6.798044 6.086288 4.904927 46 H 6.455319 7.445009 7.325332 6.172289 4.940639 47 H 6.782543 7.941405 8.097187 7.135607 5.821571 48 H 7.837349 8.942421 8.944953 7.838018 6.554879 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626644 5.613889 6.430985 7.190913 7.201827 33 H 3.165179 3.687962 4.092616 4.082435 3.605934 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762625 4.037352 4.989102 5.046186 4.094157 36 H 7.308995 8.318971 9.601096 10.029730 9.215616 37 H 8.331619 9.142686 10.508550 11.151172 10.504500 38 H 10.046259 10.630526 12.013694 12.839156 12.369056 39 H 8.149353 8.192198 9.477654 10.607352 10.582100 40 H 5.905085 6.139536 7.478516 8.484805 8.322941 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739794 3.987828 4.920180 4.975282 4.040012 45 H 3.460993 4.488566 5.708035 6.129144 5.423378 46 H 3.319644 3.649082 4.727905 5.433658 5.217470 47 H 4.007903 4.724303 5.633940 5.957155 5.405167 48 H 2.671985 3.194756 3.927420 4.236652 3.850508 31 32 33 34 35 31 C 0.000000 32 H 6.467274 0.000000 33 H 3.108953 4.161364 0.000000 34 H 4.434619 5.022913 4.980536 0.000000 35 H 2.827857 7.126655 4.780460 3.484033 0.000000 36 H 7.860841 8.794892 8.574634 5.230832 5.211450 37 H 9.129069 8.392403 9.261793 5.633127 6.806458 38 H 11.022874 9.122456 10.880943 7.018201 8.931574 39 H 9.437857 7.381421 9.492987 5.012911 8.081817 40 H 7.130822 6.478614 7.590213 2.756937 5.632912 41 H 3.363411 5.279538 4.250966 3.182695 4.521243 42 H 3.383811 7.969343 4.846785 6.933346 6.052369 43 H 2.132492 7.987643 4.103465 6.554138 4.562655 44 H 2.799888 5.158748 2.678226 3.644680 2.561450 45 H 4.098893 4.602181 3.784176 2.559230 3.028729 46 H 4.242272 7.414807 6.258634 2.653987 3.060111 47 H 4.428917 8.595974 6.840324 3.882238 2.514208 48 H 3.069601 7.888030 5.750201 3.754953 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316986 0.000000 38 H 4.708599 2.455996 0.000000 39 H 6.282679 4.951682 4.298159 0.000000 40 H 4.744357 4.292282 4.950941 2.470237 0.000000 41 H 8.221588 8.815402 10.100084 7.352245 5.457148 42 H 11.090999 12.233429 13.910324 11.583522 9.503175 43 H 9.723065 11.144923 13.113506 11.541515 9.239416 44 H 6.056399 7.087500 9.033010 8.286884 6.107791 45 H 4.864519 5.513171 7.319022 6.656155 4.598676 46 H 5.799087 6.885521 8.468989 6.399551 4.061866 47 H 5.351733 6.962983 8.869535 7.555296 5.164334 48 H 6.691928 8.110879 9.929654 8.105672 5.719883 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478590 5.974384 4.513720 0.000000 45 H 4.571400 7.186902 6.069416 1.770147 0.000000 46 H 3.490847 6.387391 6.050843 4.763311 4.411460 47 H 4.893555 6.870282 5.983379 4.909284 4.829053 48 H 3.557916 5.131727 4.545110 4.417893 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724516 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4533635497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000010 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3137 1666. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2788 367. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000081 0.000000720 0.000000274 2 9 0.000000344 0.000001107 0.000000658 3 9 -0.000000347 0.000000402 -0.000000070 4 8 -0.000000139 -0.000000006 -0.000000155 5 7 0.000000716 -0.000000153 0.000000460 6 7 0.000000762 -0.000000745 0.000000123 7 7 0.000000989 -0.000000390 0.000000584 8 7 -0.000000212 0.000000011 -0.000000071 9 7 -0.000000521 -0.000002067 -0.000001154 10 6 0.000000877 -0.000000747 0.000000209 11 6 0.000000915 -0.000000113 0.000000495 12 6 0.000000479 0.000000229 0.000000387 13 6 0.000000076 0.000000253 0.000000187 14 6 -0.000000189 0.000000657 0.000000107 15 6 -0.000000608 0.000000834 -0.000000074 16 6 -0.000000062 0.000000437 0.000000115 17 6 -0.000000046 0.000000228 0.000000025 18 6 -0.000000148 -0.000000073 -0.000000149 19 6 -0.000000241 -0.000001863 -0.000000794 20 6 -0.000000238 -0.000000509 -0.000000356 21 6 -0.000000112 -0.000000690 -0.000000375 22 6 -0.000000306 -0.000001055 -0.000000480 23 6 -0.000000391 -0.000001314 -0.000000798 24 6 -0.000000448 -0.000001144 -0.000000882 25 6 -0.000000484 -0.000000699 -0.000000568 26 6 0.000000026 0.000000565 0.000000232 27 6 -0.000000158 0.000000381 0.000000030 28 6 -0.000000194 0.000000601 0.000000108 29 6 -0.000000030 0.000000945 0.000000372 30 6 0.000000155 0.000001137 0.000000522 31 6 0.000000176 0.000000949 0.000000461 32 1 0.000000975 -0.000001144 0.000000184 33 1 0.000000895 0.000000221 0.000000694 34 1 -0.000000210 -0.000000141 -0.000000145 35 1 -0.000000003 0.000000943 0.000000344 36 1 -0.000000059 0.000000246 0.000000054 37 1 0.000000067 -0.000000539 -0.000000163 38 1 -0.000000060 -0.000001254 -0.000000502 39 1 -0.000000615 -0.000001330 -0.000000922 40 1 -0.000000514 -0.000000602 -0.000000554 41 1 -0.000000288 0.000000079 -0.000000148 42 1 -0.000000048 0.000001102 0.000000396 43 1 0.000000284 0.000001422 0.000000734 44 1 0.000000631 0.000000448 0.000000590 45 1 0.000000497 0.000000050 0.000000355 46 1 -0.000000739 0.000000549 -0.000000256 47 1 -0.000000744 0.000001044 -0.000000075 48 1 -0.000000633 0.000001020 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002067 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000052 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 64 DE= 8.19D-12 DEPred=-5.97D-12 R=-1.37D+00 Trust test=-1.37D+00 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00176 0.00251 0.00283 0.00403 0.00447 Eigenvalues --- 0.00845 0.00984 0.01265 0.01467 0.01650 Eigenvalues --- 0.01820 0.01875 0.02027 0.02120 0.02126 Eigenvalues --- 0.02176 0.02183 0.02210 0.02221 0.02233 Eigenvalues --- 0.02234 0.02237 0.02257 0.02263 0.02269 Eigenvalues --- 0.02295 0.02295 0.02301 0.02354 0.02398 Eigenvalues --- 0.02511 0.02523 0.02771 0.03193 0.04320 Eigenvalues --- 0.04623 0.04978 0.05189 0.05405 0.05532 Eigenvalues --- 0.05613 0.05975 0.06692 0.06748 0.07190 Eigenvalues --- 0.07461 0.08302 0.08555 0.09555 0.12661 Eigenvalues --- 0.15098 0.15374 0.15866 0.15960 0.15982 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16019 0.16080 0.16287 0.17335 0.17563 Eigenvalues --- 0.18790 0.19362 0.21079 0.21831 0.22024 Eigenvalues --- 0.22432 0.23036 0.23324 0.23371 0.23723 Eigenvalues --- 0.24101 0.24417 0.24753 0.24909 0.24992 Eigenvalues --- 0.25004 0.25478 0.25755 0.25901 0.27118 Eigenvalues --- 0.28560 0.29475 0.29749 0.30013 0.30522 Eigenvalues --- 0.32450 0.33132 0.34016 0.34514 0.34587 Eigenvalues --- 0.34709 0.34735 0.34964 0.35084 0.35502 Eigenvalues --- 0.35532 0.35570 0.35595 0.35608 0.35711 Eigenvalues --- 0.35801 0.35983 0.36045 0.36304 0.36552 Eigenvalues --- 0.38490 0.40421 0.40631 0.42413 0.42764 Eigenvalues --- 0.43345 0.43730 0.45841 0.46123 0.46796 Eigenvalues --- 0.46981 0.47172 0.47391 0.47643 0.47912 Eigenvalues --- 0.48483 0.48667 0.49841 0.51365 0.51971 Eigenvalues --- 0.52833 0.53410 0.54018 0.55982 0.60066 Eigenvalues --- 0.64502 0.66907 1.30466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-6.81392232D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32537 0.67463 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 -0.00000 -0.00000 0.00000 -0.00000 3.24730 R3 2.56430 0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 -0.00000 0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 -0.00000 -0.00000 0.00000 0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 -0.00000 0.00000 0.00000 2.73850 R10 2.48977 0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 -0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 -0.00000 0.00000 0.00000 2.45788 R14 2.61096 0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 0.00000 2.04290 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 -0.00000 -0.00000 0.00000 0.00000 2.95407 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 0.00000 0.00000 2.78464 R32 2.70982 0.00000 -0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 -0.00000 0.00000 0.00000 2.64246 R35 2.61455 -0.00000 -0.00000 0.00000 0.00000 2.61455 R36 2.04823 -0.00000 -0.00000 0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R40 2.61627 0.00000 0.00000 -0.00000 0.00000 2.61627 R41 2.04802 0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63154 0.00000 -0.00000 0.00000 0.00000 2.63154 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 -0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 -0.00000 0.00000 0.00000 1.56249 A2 1.86281 -0.00000 -0.00000 0.00000 -0.00000 1.86281 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 0.00000 0.00000 -0.00000 0.00000 2.11318 A5 2.25997 -0.00000 -0.00000 0.00000 -0.00000 2.25997 A6 1.79151 -0.00000 -0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 -0.00000 -0.00000 0.00000 -0.00000 1.78797 A8 1.96045 -0.00000 -0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 -0.00000 -0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 -0.00000 -0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89735 -0.00000 -0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 0.00000 -0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 -0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89647 -0.00000 -0.00000 0.00000 0.00000 1.89647 A21 1.91525 -0.00000 0.00000 0.00000 0.00000 1.91525 A22 1.92452 0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 -0.00000 0.00000 0.00000 0.00000 1.86985 A24 1.91186 -0.00000 0.00000 -0.00000 -0.00000 1.91186 A25 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A26 1.92793 -0.00000 -0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 -0.00000 -0.00000 -0.00000 -0.00000 1.94766 A28 1.93272 0.00000 0.00000 -0.00000 -0.00000 1.93272 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 0.00000 -0.00000 0.00000 0.00000 1.90809 A31 1.90145 0.00000 -0.00000 -0.00000 -0.00000 1.90145 A32 1.89020 -0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92382 -0.00000 -0.00000 0.00000 0.00000 1.92382 A34 1.92587 -0.00000 -0.00000 0.00000 -0.00000 1.92587 A35 1.93359 -0.00000 -0.00000 -0.00000 -0.00000 1.93359 A36 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A37 1.89557 0.00000 0.00000 -0.00000 -0.00000 1.89557 A38 1.88809 0.00000 0.00000 -0.00000 -0.00000 1.88809 A39 1.98330 0.00000 0.00000 -0.00000 -0.00000 1.98330 A40 2.14199 -0.00000 -0.00000 0.00000 0.00000 2.14199 A41 2.15752 0.00000 0.00000 -0.00000 -0.00000 2.15752 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10941 -0.00000 -0.00000 0.00000 0.00000 2.10941 A44 2.24536 0.00000 0.00000 -0.00000 -0.00000 2.24536 A45 1.99024 0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A47 2.20649 -0.00000 -0.00000 -0.00000 -0.00000 2.20649 A48 2.11244 -0.00000 0.00000 -0.00000 -0.00000 2.11244 A49 2.09402 0.00000 0.00000 -0.00000 0.00000 2.09402 A50 2.07672 0.00000 -0.00000 0.00000 0.00000 2.07672 A51 2.10757 0.00000 0.00000 -0.00000 0.00000 2.10757 A52 2.09802 -0.00000 0.00000 -0.00000 -0.00000 2.09802 A53 2.07746 -0.00000 -0.00000 0.00000 0.00000 2.07746 A54 2.08948 -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=-8.208943D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978050 7.926426 6.673591 2 9 0 -1.989413 10.819162 2.821710 3 9 0 2.367575 9.376286 -0.054892 4 8 0 1.084486 8.418443 4.469837 5 7 0 1.125868 11.197414 5.089304 6 7 0 2.143102 10.918418 5.935849 7 7 0 2.702412 12.622723 4.566925 8 7 0 -0.492322 7.381525 6.489976 9 7 0 3.769264 4.254716 11.990180 10 6 0 3.060281 11.796381 5.583927 11 6 0 1.480536 12.212803 4.284071 12 6 0 -0.101832 10.427943 5.115860 13 6 0 -0.055089 9.191358 4.179646 14 6 0 -1.351167 8.339215 4.373843 15 6 0 -1.368868 7.117865 3.443962 16 6 0 -1.478311 7.879552 5.803318 17 6 0 -2.193841 7.228703 8.034139 18 6 0 -0.874522 7.012766 7.765488 19 6 0 2.985377 4.722537 11.278677 20 6 0 0.121029 6.429867 8.682281 21 6 0 -0.114484 6.371370 10.060186 22 6 0 0.818191 5.810058 10.914169 23 6 0 2.013888 5.301897 10.397290 24 6 0 2.264440 5.361967 9.023823 25 6 0 1.322517 5.922455 8.178016 26 6 0 0.069757 9.649393 2.729937 27 6 0 1.178925 9.295019 1.966153 28 6 0 1.283340 9.734475 0.658320 29 6 0 0.320493 10.524935 0.057867 30 6 0 -0.791306 10.885717 0.808378 31 6 0 -0.893040 10.445738 2.114685 32 1 0 4.018736 11.847739 6.081334 33 1 0 0.825693 12.618029 3.526323 34 1 0 0.912959 7.973626 5.322935 35 1 0 -2.207699 8.974692 4.140630 36 1 0 -2.744106 7.002921 8.934751 37 1 0 -1.027589 6.782124 10.475284 38 1 0 0.628838 5.770815 11.980415 39 1 0 3.191738 4.967812 8.624689 40 1 0 1.511309 5.963674 7.112575 41 1 0 1.953984 8.677622 2.398861 42 1 0 0.440837 10.847479 -0.969072 43 1 0 -1.579813 11.502651 0.394569 44 1 0 -0.929719 11.081075 4.841292 45 1 0 -0.240079 10.104667 6.146837 46 1 0 -0.486694 6.499193 3.616875 47 1 0 -2.259809 6.513968 3.627442 48 1 0 -1.377181 7.427796 2.397706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917552 0.000000 3 F 8.714946 5.416648 0.000000 4 O 4.647882 4.234222 4.799682 0.000000 5 N 5.481922 3.871696 5.596525 2.847478 0.000000 6 N 5.976828 5.175461 6.190116 3.085407 1.352495 7 N 7.665566 5.320886 5.657974 4.505894 2.188579 8 N 2.551367 5.245456 7.415752 2.764504 4.375092 9 N 9.342045 12.661563 13.163548 9.005566 10.139561 10 C 7.254334 5.838169 6.175192 4.068837 2.084555 11 C 6.630372 4.015132 5.259208 3.819495 1.343580 12 C 4.117857 2.996521 5.825859 2.421320 1.449151 13 C 4.045184 2.869730 4.882091 1.407210 2.499279 14 C 2.847101 2.994430 5.875223 2.438831 3.849271 15 C 3.697802 3.804192 5.594949 2.960215 5.057033 16 C 1.734586 4.218118 7.165868 2.938793 4.277823 17 C 1.718397 6.332662 9.531582 4.986698 5.953418 18 C 2.540047 6.338184 8.789525 4.083498 5.354885 19 C 8.187440 11.551522 12.267389 7.977055 9.148231 20 C 3.984823 7.620117 9.490340 4.756824 6.053816 21 C 4.699705 8.700215 10.839969 6.072893 7.038383 22 C 6.072311 9.922785 11.637821 6.957299 7.940234 23 C 6.758219 10.190979 11.223807 6.761017 7.982507 24 C 6.291561 9.292064 9.927158 5.610092 7.129462 25 C 4.977355 7.977257 8.988986 4.476294 6.115881 26 C 5.273533 2.370014 3.620750 2.360543 3.013030 27 C 6.427555 3.618475 2.346085 2.654381 3.657320 28 C 7.590255 4.070346 1.346305 4.037220 4.668898 29 C 7.835843 3.614009 2.350033 4.948380 5.139670 30 C 6.923871 2.343800 3.605848 4.797116 4.700961 31 C 5.610510 1.356969 4.059853 3.683378 3.672786 32 H 8.042541 6.912378 6.818188 4.792371 3.126617 33 H 6.810647 3.414268 5.070641 4.312044 2.133346 34 H 4.119034 4.772522 5.744945 0.977272 3.239247 35 H 2.847489 2.277997 6.220677 3.355038 4.117420 36 H 2.453658 7.245863 10.610176 6.049569 6.881710 37 H 4.423414 8.706319 11.364041 6.572960 7.289784 38 H 6.768950 10.780674 12.683503 7.976612 8.785353 39 H 7.115227 9.734331 9.769801 5.797427 7.454844 40 H 4.919293 7.364940 7.984466 3.632098 5.624431 41 H 6.569823 4.507258 2.584588 2.261004 3.778043 42 H 8.867448 4.502992 2.590841 5.991346 6.107015 43 H 7.360066 2.554592 4.506142 5.763561 5.427192 44 H 4.183873 2.295705 6.144190 3.359258 2.073761 45 H 3.538176 3.824545 6.766967 2.722160 2.044085 46 H 4.193729 4.642477 5.468673 2.622912 5.180896 47 H 3.433646 4.388281 6.570018 3.939665 5.961083 48 H 4.592886 3.472171 4.882114 3.366735 5.264975 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445461 6.432310 0.000000 9 N 9.149003 11.236834 7.628257 0.000000 10 C 1.317531 1.358384 5.738717 9.920658 0.000000 11 C 2.200636 1.319478 5.665637 11.311656 2.087733 12 C 2.439810 3.603078 3.364720 10.017505 3.477164 13 C 3.301367 4.419057 2.967202 10.000028 4.296939 14 C 4.615416 5.900612 2.476450 10.045425 5.733862 15 C 5.743487 6.938288 3.180574 10.374771 6.788618 16 C 4.729365 6.442420 1.300655 8.885592 5.999041 17 C 6.068434 8.067857 2.302816 7.749419 7.380584 18 C 5.263814 7.382200 1.381662 6.857085 6.566951 19 C 8.224608 10.370180 6.488163 1.157399 9.081578 20 C 5.637265 7.870906 2.467399 5.383595 6.858460 21 C 6.540832 8.785797 3.729554 4.825826 7.716655 22 C 7.254957 9.500011 4.874468 3.505099 8.323131 23 C 7.174013 9.384121 5.086556 2.591376 8.151179 24 C 6.358023 8.530788 4.254261 3.505678 7.339478 25 C 5.537176 7.735482 2.876109 4.827062 6.652227 26 C 4.023313 4.375624 4.426855 11.337592 4.658117 27 C 4.395856 4.489837 5.188401 11.515018 4.783786 28 C 5.476607 5.062898 6.534337 12.830380 5.627663 29 C 6.166636 5.514150 7.205117 13.913654 6.297647 30 C 5.907857 5.417558 6.682014 13.776853 6.202411 31 C 4.903353 4.866212 5.356598 12.553535 5.430343 32 H 2.098287 2.150987 6.361108 9.624484 1.081058 33 H 3.229561 2.145914 6.159658 12.257508 3.146781 34 H 3.249725 5.038631 1.920255 8.151130 4.392331 35 H 5.092185 6.131807 3.316644 10.936988 6.147899 36 H 6.943294 8.962402 3.345265 7.701446 8.239915 37 H 6.911489 9.106823 4.065523 5.629609 8.110415 38 H 8.082549 10.305736 5.830636 3.487252 9.117808 39 H 6.613562 8.677704 4.894416 3.488349 7.476153 40 H 5.131601 7.227863 2.532285 5.640030 6.225476 41 H 4.191326 4.563383 4.939787 10.716844 4.592951 42 H 7.112009 6.238066 8.277742 14.915937 7.120653 43 H 6.701284 6.082809 7.437761 14.683439 6.967510 44 H 3.265998 3.955292 4.073836 10.944689 4.121077 45 H 2.527105 4.182700 2.756243 9.189202 3.751152 46 H 5.641189 6.969262 3.005536 9.657282 6.671621 47 H 6.641803 7.926106 3.474300 10.554115 7.748231 48 H 6.090589 6.952399 4.187097 11.338866 6.994827 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390897 1.551717 0.000000 14 C 4.799092 2.544447 1.563227 0.000000 15 C 5.897736 3.918832 2.562542 1.535151 0.000000 16 C 5.462596 2.976842 2.526401 1.506936 2.481674 17 C 7.239152 4.809157 4.825286 3.916773 4.665039 18 C 6.686326 4.391015 4.275043 3.672862 4.350978 19 C 10.358241 8.947784 8.922501 8.919793 9.277920 20 C 7.391540 5.362243 5.284938 4.937167 5.489365 21 C 8.368389 6.395491 6.522009 6.142988 6.775334 22 C 9.240782 7.469384 7.586146 7.340206 7.892882 23 C 9.242107 7.658076 7.620215 7.538622 7.942893 24 C 8.367420 6.821696 6.596249 6.599920 6.886143 25 C 7.399747 5.630719 5.345136 5.240329 5.575287 26 C 3.313110 2.515593 1.525463 2.537324 2.998018 27 C 3.738606 3.583924 2.536354 3.621036 3.662673 28 C 4.396256 4.719032 3.806062 4.763663 4.651952 29 C 4.696317 5.076520 4.348396 5.118541 5.091925 30 C 4.359228 4.386267 3.844258 4.417087 4.634285 31 C 3.669144 3.103768 2.557283 3.122677 3.614987 32 H 3.131435 4.463971 5.221956 6.637855 7.638961 33 H 1.080374 2.860666 3.597873 4.874963 5.922390 34 H 4.401365 2.663899 1.930569 2.482075 3.077272 35 H 4.910094 2.738191 2.163839 1.091726 2.153321 36 H 8.162065 5.770297 5.884819 4.952560 5.661560 37 H 8.608955 6.547706 6.810670 6.305302 7.047602 38 H 10.072653 8.327355 8.545166 8.269042 8.869973 39 H 8.617371 7.278222 6.938201 7.076302 7.229232 40 H 6.859519 5.149641 4.633963 4.619266 4.804820 41 H 4.034312 3.830416 2.733403 3.865112 3.816599 42 H 5.526354 6.123470 5.431204 6.168419 6.054744 43 H 4.999827 5.062609 4.689740 5.088636 5.345058 44 H 2.720411 1.089663 2.184899 2.813169 4.225212 45 H 3.297674 1.089281 2.176739 2.737672 4.183383 46 H 6.079514 4.222577 2.784016 2.169331 1.091277 47 H 6.848216 4.710781 3.511999 2.171237 1.091848 48 H 5.883979 4.244497 2.834323 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737623 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451991 2.418992 23 C 6.320154 5.196350 4.265720 1.433977 2.792219 24 C 5.542389 4.933604 3.763194 2.452139 2.418940 25 C 4.161016 3.753899 2.487154 3.717392 1.398328 26 C 3.869692 6.254452 5.761964 10.288619 6.767450 27 C 4.877324 7.243319 6.561830 10.530621 7.377983 28 C 6.126863 8.530673 7.910493 11.866273 8.755305 29 C 6.576013 8.989323 8.553993 12.910306 9.549339 30 C 5.870130 8.219032 7.962917 12.723022 9.093147 31 C 4.531430 6.861584 6.611899 11.479368 7.764591 32 H 6.785376 7.984050 7.082182 8.879679 7.163126 33 H 5.739888 7.647407 7.230507 11.273954 8.085408 34 H 2.440858 4.190196 3.175594 7.094741 3.780945 35 H 2.120347 4.267093 4.331987 9.797988 5.703132 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820246 2.742037 2.723899 4.581619 2.158302 38 H 6.858818 5.066167 4.644152 2.672938 3.401457 39 H 6.184474 5.870677 4.631904 2.673275 3.401496 40 H 3.784517 4.022153 2.686834 4.590175 2.148067 41 H 4.899784 7.145640 6.290697 9.775357 6.920513 42 H 7.639174 10.054594 9.629523 13.928279 10.619143 43 H 6.510891 8.775345 8.659500 13.611565 9.864693 44 H 3.387653 5.160721 5.010499 9.858950 6.122990 45 H 2.569506 3.956042 3.547168 8.105965 4.479178 46 H 2.769337 4.791530 4.198232 8.597382 5.102203 47 H 2.685143 4.464770 4.392179 9.447888 5.588100 48 H 3.436932 5.698767 5.407217 10.257776 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031931 9.070959 9.025999 7.925380 6.718707 27 C 8.702528 9.609479 9.366230 8.152175 7.069799 28 C 10.082632 10.990899 10.725157 9.490155 8.430828 29 C 10.839173 11.846394 11.706894 10.527276 9.387422 30 C 10.316655 11.422776 11.445322 10.360644 9.133115 31 C 8.963124 10.092014 10.174029 9.140601 7.882433 32 H 7.931291 8.369789 8.092894 7.334919 6.839200 33 H 9.088237 10.046333 10.106819 9.216450 8.167974 34 H 5.105330 5.995990 5.839457 4.726926 3.539283 35 H 6.797056 8.065467 8.393868 7.543036 6.170824 36 H 2.929227 4.246290 5.260324 5.271261 4.275216 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263973 9.056678 8.681819 7.414855 6.433376 42 H 11.915891 12.912375 12.744495 11.544450 10.426046 43 H 11.040895 12.199099 12.305221 11.267222 10.007205 44 H 7.076918 8.229134 8.540072 7.772028 6.543520 45 H 5.409952 6.503158 6.798038 6.086286 4.904925 46 H 6.455318 7.445007 7.325330 6.172285 4.940635 47 H 6.782547 7.941408 8.097188 7.135605 5.821569 48 H 7.837348 8.942420 8.944950 7.838015 6.554876 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374712 2.713581 2.389442 1.382162 32 H 5.626635 5.613878 6.430969 7.190895 7.201809 33 H 3.165197 3.687994 4.092648 4.082457 3.605942 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762623 4.037349 4.989099 5.046183 4.094154 36 H 7.308991 8.318970 9.601095 10.029727 9.215611 37 H 8.331614 9.142684 10.508547 11.151168 10.504494 38 H 10.046257 10.630526 12.013693 12.839154 12.369053 39 H 8.149359 8.192206 9.477663 10.607360 10.582106 40 H 5.905091 6.139544 7.478524 8.484812 8.322947 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739797 3.987832 4.920185 4.975286 4.040015 45 H 3.460993 4.488566 5.708036 6.129145 5.423379 46 H 3.319647 3.649085 4.727908 5.433662 5.217475 47 H 4.007902 4.724301 5.633938 5.957153 5.405166 48 H 2.671984 3.194751 3.927416 4.236650 3.850510 31 32 33 34 35 31 C 0.000000 32 H 6.467260 0.000000 33 H 3.108957 4.161364 0.000000 34 H 4.434618 5.022925 4.980554 0.000000 35 H 2.827854 7.126656 4.780455 3.484033 0.000000 36 H 7.860836 8.794901 8.574615 5.230832 5.211450 37 H 9.129063 8.392416 9.261778 5.633125 6.806457 38 H 11.022869 9.122476 10.880937 7.018201 8.931574 39 H 9.437862 7.381461 9.493015 5.012916 8.081819 40 H 7.130827 6.478648 7.590239 2.756944 5.632913 41 H 3.363411 5.279531 4.251002 3.182696 4.521241 42 H 3.383811 7.969323 4.846806 6.933346 6.052365 43 H 2.132492 7.987624 4.103463 6.554138 4.562651 44 H 2.799890 5.158748 2.678217 3.644679 2.561447 45 H 4.098894 4.602184 3.784172 2.559228 3.028736 46 H 4.242277 7.414810 6.258652 2.653982 3.060111 47 H 4.428917 8.595977 6.840330 3.882235 2.514207 48 H 3.069603 7.888024 5.750213 3.754948 2.473951 36 37 38 39 40 36 H 0.000000 37 H 2.316986 0.000000 38 H 4.708599 2.455996 0.000000 39 H 6.282679 4.951682 4.298159 0.000000 40 H 4.744356 4.292281 4.950941 2.470237 0.000000 41 H 8.221590 8.815402 10.100085 7.352255 5.457158 42 H 11.090996 12.233424 13.910323 11.583531 9.503182 43 H 9.723058 11.144916 13.113501 11.541520 9.239421 44 H 6.056381 7.087484 9.032997 8.286886 6.107793 45 H 4.864509 5.513159 7.319012 6.656155 4.598678 46 H 5.799091 6.885521 8.468988 6.399546 4.061860 47 H 5.351742 6.962989 8.869539 7.555292 5.164330 48 H 6.691933 8.110880 9.929653 8.105668 5.719879 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478593 5.974388 4.513723 0.000000 45 H 4.571400 7.186903 6.069417 1.770147 0.000000 46 H 3.490848 6.387395 6.050848 4.763309 4.411459 47 H 4.893553 6.870280 5.983378 4.909280 4.829056 48 H 3.557910 5.131726 4.545113 4.417893 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299191 0.0724515 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4531678306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000003 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2426. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1441 986. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3042. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3124 1509. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000152 0.000000629 0.000000289 2 9 0.000000283 0.000001150 0.000000623 3 9 -0.000000327 0.000000407 -0.000000065 4 8 -0.000000103 0.000000046 -0.000000225 5 7 0.000000628 -0.000000279 0.000000451 6 7 0.000000592 -0.000000412 0.000000384 7 7 0.000001204 -0.000000590 0.000000429 8 7 -0.000000159 0.000000140 -0.000000230 9 7 -0.000000383 -0.000002141 -0.000001042 10 6 0.000000940 -0.000000658 0.000000210 11 6 0.000000813 -0.000000228 0.000000445 12 6 0.000000600 0.000000388 0.000000371 13 6 -0.000000088 0.000000119 0.000000209 14 6 -0.000000167 0.000000743 0.000000026 15 6 -0.000000693 0.000000739 -0.000000119 16 6 0.000000087 0.000000444 0.000000210 17 6 -0.000000033 0.000000215 0.000000022 18 6 -0.000000235 -0.000000062 -0.000000013 19 6 -0.000000607 -0.000001653 -0.000001134 20 6 -0.000000260 -0.000000516 -0.000000445 21 6 -0.000000085 -0.000000690 -0.000000262 22 6 -0.000000222 -0.000001088 -0.000000519 23 6 -0.000000241 -0.000001388 -0.000000704 24 6 -0.000000454 -0.000001162 -0.000000736 25 6 -0.000000460 -0.000000727 -0.000000545 26 6 0.000000167 0.000000563 0.000000202 27 6 -0.000000232 0.000000400 0.000000123 28 6 -0.000000237 0.000000628 0.000000056 29 6 0.000000006 0.000000930 0.000000417 30 6 0.000000094 0.000001134 0.000000527 31 6 0.000000232 0.000000907 0.000000396 32 1 0.000000961 -0.000001151 0.000000222 33 1 0.000000931 0.000000202 0.000000653 34 1 -0.000000178 -0.000000164 -0.000000088 35 1 0.000000030 0.000000902 0.000000407 36 1 -0.000000091 0.000000217 0.000000050 37 1 0.000000053 -0.000000535 -0.000000159 38 1 -0.000000086 -0.000001237 -0.000000540 39 1 -0.000000642 -0.000001314 -0.000000945 40 1 -0.000000494 -0.000000608 -0.000000592 41 1 -0.000000279 0.000000084 -0.000000126 42 1 -0.000000040 0.000001107 0.000000386 43 1 0.000000275 0.000001421 0.000000729 44 1 0.000000644 0.000000438 0.000000638 45 1 0.000000488 0.000000019 0.000000317 46 1 -0.000000721 0.000000568 -0.000000244 47 1 -0.000000720 0.000001057 -0.000000069 48 1 -0.000000641 0.000001008 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002141 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000077 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 65 DE= 2.55D-11 DEPred=-8.21D-12 R=-3.10D+00 Trust test=-3.10D+00 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00187 0.00290 0.00314 0.00402 0.00588 Eigenvalues --- 0.00865 0.00994 0.01277 0.01612 0.01680 Eigenvalues --- 0.01823 0.01930 0.02056 0.02118 0.02125 Eigenvalues --- 0.02176 0.02187 0.02216 0.02221 0.02232 Eigenvalues --- 0.02237 0.02244 0.02260 0.02264 0.02278 Eigenvalues --- 0.02294 0.02298 0.02319 0.02357 0.02424 Eigenvalues --- 0.02509 0.02720 0.02795 0.03271 0.04300 Eigenvalues --- 0.04711 0.04915 0.05202 0.05389 0.05523 Eigenvalues --- 0.05612 0.05966 0.06662 0.06742 0.07159 Eigenvalues --- 0.07546 0.08419 0.08556 0.09495 0.12600 Eigenvalues --- 0.14953 0.15401 0.15854 0.15959 0.15991 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16095 0.16278 0.17321 0.17389 Eigenvalues --- 0.18670 0.19260 0.20767 0.21987 0.22054 Eigenvalues --- 0.22858 0.23057 0.23167 0.23566 0.23749 Eigenvalues --- 0.24097 0.24444 0.24799 0.24967 0.24994 Eigenvalues --- 0.25018 0.25452 0.25792 0.26035 0.26737 Eigenvalues --- 0.28741 0.29459 0.29732 0.30324 0.31036 Eigenvalues --- 0.32650 0.33264 0.33993 0.34527 0.34624 Eigenvalues --- 0.34712 0.34839 0.34951 0.35079 0.35496 Eigenvalues --- 0.35530 0.35558 0.35592 0.35606 0.35697 Eigenvalues --- 0.35860 0.35987 0.36027 0.36286 0.36473 Eigenvalues --- 0.38445 0.40468 0.40727 0.42448 0.42765 Eigenvalues --- 0.43061 0.43552 0.45701 0.46114 0.46667 Eigenvalues --- 0.47044 0.47245 0.47375 0.47725 0.48004 Eigenvalues --- 0.48452 0.48690 0.49857 0.51410 0.52020 Eigenvalues --- 0.52796 0.53396 0.54020 0.55761 0.60019 Eigenvalues --- 0.64342 0.66932 1.30694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.03653237D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86728936D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 -0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53900 0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 -0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 -0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 -0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 -0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 -0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 -0.00000 0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 0.00000 0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 -0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 -0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 -0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 0.00000 0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 0.00000 0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 -0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 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 0.000032 0.000004 NO Predicted change in Energy=-3.128600D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978061 7.926383 6.673575 2 9 0 -1.989420 10.819169 2.821714 3 9 0 2.367562 9.376296 -0.054900 4 8 0 1.084478 8.418442 4.469830 5 7 0 1.125873 11.197396 5.089319 6 7 0 2.143076 10.918402 5.935903 7 7 0 2.702467 12.622651 4.566941 8 7 0 -0.492322 7.381533 6.489974 9 7 0 3.769286 4.254771 11.990189 10 6 0 3.060287 11.796332 5.583980 11 6 0 1.480589 12.212750 4.284063 12 6 0 -0.101839 10.427943 5.115856 13 6 0 -0.055097 9.191359 4.179641 14 6 0 -1.351176 8.339219 4.373839 15 6 0 -1.368887 7.117875 3.443950 16 6 0 -1.478315 7.879544 5.803311 17 6 0 -2.193849 7.228667 8.034124 18 6 0 -0.874523 7.012758 7.765481 19 6 0 2.985394 4.722581 11.278683 20 6 0 0.121033 6.429873 8.682278 21 6 0 -0.114484 6.371373 10.060181 22 6 0 0.818196 5.810074 10.914168 23 6 0 2.013901 5.301928 10.397293 24 6 0 2.264456 5.362001 9.023827 25 6 0 1.322528 5.922477 8.178016 26 6 0 0.069748 9.649396 2.729934 27 6 0 1.178914 9.295024 1.966146 28 6 0 1.283327 9.734484 0.658315 29 6 0 0.320482 10.524948 0.057866 30 6 0 -0.791315 10.885729 0.808380 31 6 0 -0.893049 10.445746 2.114686 32 1 0 4.018727 11.847685 6.081414 33 1 0 0.825779 12.617969 3.526283 34 1 0 0.912953 7.973630 5.322932 35 1 0 -2.207707 8.974700 4.140636 36 1 0 -2.744115 7.002869 8.934731 37 1 0 -1.027596 6.782115 10.475276 38 1 0 0.628840 5.770828 11.980413 39 1 0 3.191761 4.967858 8.624696 40 1 0 1.511323 5.963698 7.112576 41 1 0 1.953973 8.677624 2.398850 42 1 0 0.440824 10.847497 -0.969071 43 1 0 -1.579822 11.502666 0.394574 44 1 0 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6.332670 9.531583 4.986700 5.953423 18 C 2.540047 6.338185 8.789527 4.083497 5.354869 19 C 8.187440 11.551515 12.267391 7.977051 9.148185 20 C 3.984823 7.620114 9.490341 4.756821 6.053787 21 C 4.699705 8.700211 10.839971 6.072892 7.038356 22 C 6.072311 9.922779 11.637823 6.957297 7.940200 23 C 6.758219 10.190973 11.223809 6.761013 7.982464 24 C 6.291560 9.292058 9.927159 5.610086 7.129415 25 C 4.977354 7.977253 8.988986 4.476288 6.115840 26 C 5.273539 2.370013 3.620750 2.360543 3.013039 27 C 6.427558 3.618474 2.346085 2.654383 3.657328 28 C 7.590258 4.070345 1.346305 4.037222 4.668908 29 C 7.835848 3.614009 2.350033 4.948382 5.139684 30 C 6.923879 2.343800 3.605848 4.797117 4.700977 31 C 5.610519 1.356968 4.059853 3.683378 3.672801 32 H 8.042531 6.912404 6.818245 4.792362 3.126617 33 H 6.810699 3.414300 5.070543 4.311987 2.133345 34 H 4.119036 4.772521 5.744949 0.977272 3.239225 35 H 2.847489 2.277997 6.220682 3.355037 4.117419 36 H 2.453658 7.245874 10.610177 6.049571 6.881720 37 H 4.423415 8.706316 11.364044 6.572960 7.289766 38 H 6.768950 10.780668 12.683506 7.976611 8.785321 39 H 7.115226 9.734324 9.769801 5.797420 7.454792 40 H 4.919291 7.364937 7.984465 3.632089 5.624388 41 H 6.569824 4.507258 2.584587 2.261008 3.778045 42 H 8.867453 4.502992 2.590841 5.991348 6.107030 43 H 7.360076 2.554593 4.506142 5.763562 5.427209 44 H 4.183920 2.295695 6.144175 3.359258 2.073762 45 H 3.538192 3.824530 6.766972 2.722169 2.044083 46 H 4.193711 4.642470 5.468671 2.622920 5.180894 47 H 3.433618 4.388274 6.570020 3.939670 5.961081 48 H 4.592869 3.472159 4.882119 3.366743 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445420 6.432266 0.000000 9 N 9.148930 11.236731 7.628257 0.000000 10 C 1.317530 1.358384 5.738667 9.920552 0.000000 11 C 2.200636 1.319478 5.665605 11.311585 2.087734 12 C 2.439809 3.603079 3.364713 10.017491 3.477163 13 C 3.301378 4.419041 2.967199 10.000023 4.296937 14 C 4.615412 5.900601 2.476452 10.045428 5.733853 15 C 5.743494 6.938270 3.180588 10.374796 6.788614 16 C 4.729345 6.442407 1.300655 8.885592 5.999020 17 C 6.068409 8.067857 2.302816 7.749418 7.380563 18 C 5.263774 7.382168 1.381662 6.857085 6.566906 19 C 8.224537 10.370084 6.488164 1.157399 9.081476 20 C 5.637209 7.870851 2.467399 5.383595 6.858392 21 C 6.540773 8.785748 3.729553 4.825827 7.716587 22 C 7.254891 9.499946 4.874468 3.505099 8.323050 23 C 7.173944 9.384035 5.086556 2.591377 8.151085 24 C 6.357956 8.530693 4.254262 3.505678 7.339381 25 C 5.537115 7.735401 2.876111 4.827062 6.652143 26 C 4.023345 4.375620 4.426853 11.337588 4.658137 27 C 4.395900 4.489816 5.188400 11.515017 4.783810 28 C 5.476657 5.062887 6.534336 12.830379 5.627698 29 C 6.166682 5.514160 7.205117 13.913652 6.297689 30 C 5.907894 5.417582 6.682013 13.776849 6.202451 31 C 4.903382 4.866231 5.356596 12.553529 5.430373 32 H 2.098287 2.150986 6.361053 9.624354 1.081058 33 H 3.229561 2.145914 6.159635 12.257447 3.146781 34 H 3.249711 5.038579 1.920250 8.151127 4.392293 35 H 5.092178 6.131810 3.316643 10.936986 6.147895 36 H 6.943270 8.962410 3.345265 7.701445 8.239897 37 H 6.911436 9.106792 4.065521 5.629610 8.110360 38 H 8.082483 10.305677 5.830635 3.487252 9.117729 39 H 6.613495 8.677594 4.894418 3.488348 7.476048 40 H 5.131546 7.227775 2.532288 5.640030 6.225393 41 H 4.191371 4.563343 4.939787 10.716845 4.592965 42 H 7.112057 6.238079 8.277742 14.915935 7.120699 43 H 6.701317 6.082845 7.437761 14.683433 6.967552 44 H 3.265992 3.955303 4.073843 10.944684 4.121078 45 H 2.527091 4.182703 2.756234 9.189196 3.751145 46 H 5.641201 6.969234 3.005555 9.657315 6.671614 47 H 6.641803 7.926091 3.474317 10.554145 7.748223 48 H 6.090606 6.952386 4.187110 11.338892 6.994832 11 12 13 14 15 11 C 0.000000 12 C 2.526162 0.000000 13 C 3.390877 1.551716 0.000000 14 C 4.799083 2.544445 1.563226 0.000000 15 C 5.897717 3.918831 2.562542 1.535151 0.000000 16 C 5.462591 2.976847 2.526403 1.506936 2.481673 17 C 7.239167 4.809174 4.825293 3.916772 4.665033 18 C 6.686310 4.391018 4.275044 3.672863 4.350985 19 C 10.358175 8.947771 8.922497 8.919797 9.277944 20 C 7.391506 5.362238 5.284937 4.937169 5.489379 21 C 8.368362 6.395488 6.522008 6.142988 6.775345 22 C 9.240743 7.469377 7.586144 7.340207 7.892897 23 C 9.242049 7.658065 7.620211 7.538625 7.942915 24 C 8.367352 6.821683 6.596245 6.599925 6.886167 25 C 7.399689 5.630708 5.345133 5.240334 5.575310 26 C 3.313092 2.515592 1.525463 2.537324 2.998014 27 C 3.738566 3.583924 2.536354 3.621036 3.662673 28 C 4.396222 4.719030 3.806062 4.763664 4.651951 29 C 4.696303 5.076517 4.348396 5.118542 5.091923 30 C 4.359233 4.386263 3.844257 4.417088 4.634280 31 C 3.669150 3.103764 2.557281 3.122677 3.614981 32 H 3.131435 4.463971 5.221959 6.637847 7.638960 33 H 1.080374 2.860669 3.597843 4.874955 5.922362 34 H 4.401318 2.663895 1.930570 2.482078 3.077285 35 H 4.910099 2.738184 2.163837 1.091727 2.153321 36 H 8.162090 5.770318 5.884827 4.952560 5.661551 37 H 8.608944 6.547708 6.810671 6.305300 7.047607 38 H 10.072619 8.327350 8.545165 8.269042 8.869986 39 H 8.617289 7.278206 6.938196 7.076307 7.229260 40 H 6.859453 5.149628 4.633959 4.619272 4.804847 41 H 4.034259 3.830418 2.733405 3.865114 3.816602 42 H 5.526342 6.123467 5.431203 6.168421 6.054741 43 H 4.999846 5.062604 4.689739 5.088637 5.345052 44 H 2.720425 1.089663 2.184899 2.813177 4.225215 45 H 3.297680 1.089281 2.176740 2.737663 4.183379 46 H 6.079485 4.222579 2.784018 2.169331 1.091277 47 H 6.848202 4.710779 3.511999 2.171237 1.091848 48 H 5.883960 4.244493 2.834323 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737623 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717579 3.027147 2.500937 3.716518 1.399110 22 C 5.973066 4.402212 3.771734 2.451991 2.418991 23 C 6.320154 5.196350 4.265720 1.433977 2.792219 24 C 5.542389 4.933603 3.763194 2.452139 2.418940 25 C 4.161017 3.753898 2.487154 3.717392 1.398328 26 C 3.869693 6.254457 5.761965 10.288616 6.767449 27 C 4.877324 7.243322 6.561831 10.530620 7.377983 28 C 6.126864 8.530676 7.910494 11.866273 8.755305 29 C 6.576015 8.989327 8.553995 12.910304 9.549340 30 C 5.870133 8.219038 7.962919 12.723018 9.093146 31 C 4.531433 6.861590 6.611900 11.479363 7.764590 32 H 6.785348 7.984015 7.082125 8.879555 7.163044 33 H 5.739893 7.647441 7.230505 11.273899 8.085387 34 H 2.440856 4.190196 3.175593 7.094738 3.780942 35 H 2.120347 4.267092 4.331985 9.797987 5.703130 36 H 3.489499 1.079292 2.205134 6.597052 2.932768 37 H 4.820244 2.742040 2.723898 4.581619 2.158302 38 H 6.858817 5.066169 4.644152 2.672938 3.401456 39 H 6.184475 5.870675 4.631904 2.673274 3.401496 40 H 3.784518 4.022151 2.686834 4.590175 2.148067 41 H 4.899784 7.145643 6.290699 9.775358 6.920514 42 H 7.639176 10.054598 9.629525 13.928278 10.619143 43 H 6.510895 8.775352 8.659502 13.611560 9.864693 44 H 3.387675 5.160759 5.010518 9.858947 6.123000 45 H 2.569504 3.956056 3.547171 8.105960 4.479177 46 H 2.769337 4.791524 4.198243 8.597414 5.102223 47 H 2.685141 4.464759 4.392187 9.447917 5.588117 48 H 3.436931 5.698761 5.407223 10.257800 6.537320 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421947 1.397425 0.000000 25 C 2.410198 2.784513 2.405881 1.384470 0.000000 26 C 8.031930 9.070957 9.025996 7.925377 6.718705 27 C 8.702529 9.609479 9.366230 8.152173 7.069797 28 C 10.082633 10.990899 10.725157 9.490154 8.430827 29 C 10.839173 11.846394 11.706893 10.527275 9.387421 30 C 10.316654 11.422774 11.445319 10.360641 9.133113 31 C 8.963122 10.092011 10.174025 9.140598 7.882431 32 H 7.931205 8.369687 8.092779 7.334805 6.839102 33 H 9.088227 10.046309 10.106773 9.216390 8.167925 34 H 5.105329 5.995988 5.839453 4.726922 3.539278 35 H 6.797052 8.065463 8.393866 7.543036 6.170824 36 H 2.929229 4.246291 5.260323 5.271259 4.275214 37 H 1.083876 2.131769 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403496 3.868129 39 H 3.868039 3.403648 2.154311 1.083766 2.145891 40 H 3.390844 3.867315 3.388199 2.140591 1.082823 41 H 8.263976 9.056681 8.681820 7.414855 6.433375 42 H 11.915891 12.912374 12.744495 11.544450 10.426046 43 H 11.040893 12.199096 12.305217 11.267220 10.007203 44 H 7.076930 8.229140 8.540072 7.772025 6.543521 45 H 5.409952 6.503156 6.798034 6.086280 4.904921 46 H 6.455336 7.445030 7.325359 6.172318 4.940665 47 H 6.782559 7.941426 8.097214 7.135636 5.821597 48 H 7.837359 8.942435 8.944972 7.838040 6.554898 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383636 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374712 2.713581 2.389443 1.382162 32 H 5.626663 5.613916 6.431022 7.190951 7.201858 33 H 3.165151 3.687912 4.092563 4.082398 3.605918 34 H 3.200442 3.617296 4.999644 5.880575 5.636137 35 H 2.762625 4.037353 4.989103 5.046188 4.094158 36 H 7.308997 8.318973 9.601098 10.029732 9.215618 37 H 8.331615 9.142686 10.508548 11.151168 10.504493 38 H 10.046255 10.630526 12.013694 12.839154 12.369050 39 H 8.149355 8.192204 9.477662 10.607359 10.582103 40 H 5.905088 6.139542 7.478522 8.484812 8.322946 41 H 2.145755 1.081264 2.143871 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375448 2.163437 1.083323 44 H 2.739787 3.987821 4.920169 4.975269 4.039998 45 H 3.460993 4.488570 5.708037 6.129142 5.423372 46 H 3.319642 3.649082 4.727904 5.433657 5.217468 47 H 4.007900 4.724302 5.633938 5.957152 5.405162 48 H 2.671980 3.194753 3.927417 4.236648 3.850503 31 32 33 34 35 31 C 0.000000 32 H 6.467296 0.000000 33 H 3.108943 4.161364 0.000000 34 H 4.434618 5.022891 4.980505 0.000000 35 H 2.827857 7.126651 4.780468 3.484033 0.000000 36 H 7.860844 8.794867 8.574660 5.230833 5.211449 37 H 9.129062 8.392342 9.261787 5.633125 6.806450 38 H 11.022866 9.122375 10.880921 7.018199 8.931568 39 H 9.437857 7.381340 9.492938 5.012911 8.081821 40 H 7.130825 6.478555 7.590177 2.756937 5.632917 41 H 3.363412 5.279562 4.250911 3.182701 4.521245 42 H 3.383812 7.969386 4.846748 6.933349 6.052371 43 H 2.132492 7.987674 4.103464 6.554138 4.562655 44 H 2.799876 5.158748 2.678241 3.644680 2.561450 45 H 4.098886 4.602175 3.784185 2.559232 3.028716 46 H 4.242270 7.414808 6.258610 2.654001 3.060111 47 H 4.428912 8.595971 6.840313 3.882248 2.514207 48 H 3.069595 7.888036 5.750178 3.754961 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316991 0.000000 38 H 4.708601 2.455996 0.000000 39 H 6.282675 4.951682 4.298158 0.000000 40 H 4.744353 4.292281 4.950941 2.470238 0.000000 41 H 8.221592 8.815405 10.100089 7.352254 5.457155 42 H 11.091001 12.233425 13.910322 11.583530 9.503183 43 H 9.723067 11.144914 13.113497 11.541517 9.239420 44 H 6.056423 7.087501 9.033005 8.286879 6.107791 45 H 4.864527 5.513161 7.319010 6.656148 4.598672 46 H 5.799083 6.885532 8.469009 6.399583 4.061894 47 H 5.351727 6.962994 8.869554 7.555328 5.164362 48 H 6.691924 8.110884 9.929666 8.105698 5.719905 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524240 0.000000 44 H 4.478586 5.974370 4.513706 0.000000 45 H 4.571409 7.186899 6.069407 1.770148 0.000000 46 H 3.490849 6.387389 6.050840 4.763314 4.411464 47 H 4.893556 6.870279 5.983373 4.909285 4.829049 48 H 3.557916 5.131724 4.545104 4.417888 4.744951 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299191 0.0724519 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4541806879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000030 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1283 220. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000137 0.000000618 0.000000278 2 9 -0.000000066 0.000001218 0.000000641 3 9 -0.000000663 0.000000492 0.000000152 4 8 -0.000000378 0.000000464 -0.000000517 5 7 0.000000707 -0.000001166 0.000000627 6 7 0.000000580 -0.000000660 -0.000000112 7 7 0.000000898 -0.000000659 0.000000529 8 7 0.000000121 -0.000000379 -0.000000267 9 7 -0.000000282 -0.000002245 -0.000000924 10 6 0.000001082 -0.000000297 0.000000267 11 6 0.000000887 0.000000397 0.000000471 12 6 0.000000800 0.000001290 0.000000509 13 6 0.000000346 -0.000000589 0.000000761 14 6 -0.000000257 0.000000710 -0.000000182 15 6 -0.000000811 0.000000510 -0.000000274 16 6 -0.000000526 0.000001030 0.000000387 17 6 0.000000172 0.000000329 0.000000135 18 6 -0.000000308 0.000000022 -0.000000079 19 6 -0.000000756 -0.000001504 -0.000001307 20 6 -0.000000347 -0.000000495 -0.000000557 21 6 -0.000000074 -0.000000678 -0.000000034 22 6 -0.000000583 -0.000000930 -0.000000377 23 6 0.000000005 -0.000001528 -0.000000669 24 6 -0.000000451 -0.000001173 -0.000000953 25 6 -0.000000327 -0.000000795 -0.000000623 26 6 0.000000419 0.000000568 0.000000124 27 6 -0.000000461 0.000000403 0.000000287 28 6 0.000000292 0.000000574 -0.000000488 29 6 -0.000000141 0.000000885 0.000000650 30 6 -0.000000025 0.000001194 0.000000575 31 6 0.000000535 0.000000939 -0.000000023 32 1 0.000000964 -0.000001260 0.000000236 33 1 0.000000942 0.000000131 0.000000704 34 1 -0.000000205 -0.000000164 -0.000000105 35 1 0.000000056 0.000000740 0.000000475 36 1 -0.000000130 0.000000204 0.000000009 37 1 0.000000099 -0.000000529 -0.000000153 38 1 -0.000000095 -0.000001217 -0.000000525 39 1 -0.000000601 -0.000001343 -0.000000975 40 1 -0.000000472 -0.000000640 -0.000000539 41 1 -0.000000264 0.000000028 0.000000002 42 1 0.000000020 0.000001088 0.000000357 43 1 0.000000279 0.000001420 0.000000758 44 1 0.000000688 0.000000230 0.000000806 45 1 0.000000390 0.000000067 0.000000268 46 1 -0.000000668 0.000000596 -0.000000222 47 1 -0.000000622 0.000001114 -0.000000092 48 1 -0.000000630 0.000000990 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002245 RMS 0.000000664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000681 RMS 0.000000136 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 66 DE= 8.64D-12 DEPred=-3.13D-11 R=-2.76D-01 Trust test=-2.76D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00242 0.00281 0.00305 0.00401 0.00537 Eigenvalues --- 0.00839 0.00991 0.01293 0.01573 0.01651 Eigenvalues --- 0.01822 0.01919 0.01995 0.02118 0.02125 Eigenvalues --- 0.02176 0.02188 0.02219 0.02221 0.02232 Eigenvalues --- 0.02235 0.02239 0.02258 0.02264 0.02276 Eigenvalues --- 0.02294 0.02299 0.02309 0.02357 0.02436 Eigenvalues --- 0.02508 0.02569 0.02768 0.03249 0.04345 Eigenvalues --- 0.04671 0.04951 0.05172 0.05439 0.05540 Eigenvalues --- 0.05613 0.05987 0.06739 0.06791 0.07323 Eigenvalues --- 0.07402 0.08360 0.08512 0.09535 0.12728 Eigenvalues --- 0.15110 0.15491 0.15852 0.15962 0.15993 Eigenvalues --- 0.15999 0.16001 0.16003 0.16010 0.16015 Eigenvalues --- 0.16021 0.16079 0.16272 0.17307 0.17527 Eigenvalues --- 0.18840 0.19371 0.21020 0.22021 0.22104 Eigenvalues --- 0.22649 0.23050 0.23234 0.23433 0.23685 Eigenvalues --- 0.24097 0.24501 0.24826 0.24980 0.24997 Eigenvalues --- 0.25105 0.25458 0.25713 0.25948 0.26610 Eigenvalues --- 0.28440 0.29456 0.29736 0.30214 0.31191 Eigenvalues --- 0.32820 0.33087 0.33934 0.34553 0.34649 Eigenvalues --- 0.34714 0.34911 0.34974 0.35101 0.35501 Eigenvalues --- 0.35532 0.35564 0.35593 0.35611 0.35675 Eigenvalues --- 0.35891 0.35976 0.36002 0.36263 0.36408 Eigenvalues --- 0.38479 0.40554 0.40649 0.42434 0.42783 Eigenvalues --- 0.43152 0.43550 0.45942 0.46110 0.46646 Eigenvalues --- 0.47031 0.47259 0.47406 0.47703 0.48022 Eigenvalues --- 0.48491 0.48723 0.50030 0.51319 0.51985 Eigenvalues --- 0.52799 0.53327 0.54040 0.55806 0.60065 Eigenvalues --- 0.64287 0.66901 1.30801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.88455560D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53579 0.46421 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 -0.00000 0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 -0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 -0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 -0.00000 0.00000 0.00000 1.84678 R7 2.55585 -0.00000 -0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 -0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 0.00000 -0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 -0.00000 0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 -0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 -0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 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0.00000 0.00000 -0.00028 D98 -3.13392 -0.00000 -0.00000 0.00000 -0.00000 -3.13392 D99 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D100 0.00427 0.00000 0.00000 0.00000 0.00000 0.00427 D101 -3.12672 -0.00000 -0.00000 0.00000 -0.00000 -3.12672 D102 0.01492 -0.00000 -0.00000 -0.00000 -0.00000 0.01492 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D105 -0.01164 -0.00000 0.00000 -0.00000 0.00000 -0.01164 D106 3.12677 0.00000 0.00000 -0.00000 0.00000 3.12677 D107 -3.13827 -0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D110 -0.00036 -0.00000 -0.00000 -0.00000 -0.00000 -0.00036 D111 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D112 3.14118 -0.00000 -0.00000 0.00000 -0.00000 3.14118 D113 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D115 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D116 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D117 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D120 0.00061 0.00000 -0.00000 0.00000 0.00000 0.00061 D121 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 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 0.000023 0.000004 NO Predicted change in Energy=-2.994157D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978053 7.926420 6.673593 2 9 0 -1.989423 10.819157 2.821698 3 9 0 2.367580 9.376287 -0.054885 4 8 0 1.084481 8.418453 4.469841 5 7 0 1.125865 11.197415 5.089308 6 7 0 2.143079 10.918429 5.935881 7 7 0 2.702437 12.622691 4.566923 8 7 0 -0.492322 7.381534 6.489979 9 7 0 3.769273 4.254715 11.990169 10 6 0 3.060276 11.796372 5.583955 11 6 0 1.480562 12.212779 4.284055 12 6 0 -0.101841 10.427954 5.115856 13 6 0 -0.055096 9.191365 4.179647 14 6 0 -1.351172 8.339221 4.373846 15 6 0 -1.368874 7.117869 3.443966 16 6 0 -1.478313 7.879558 5.803321 17 6 0 -2.193842 7.228698 8.034140 18 6 0 -0.874521 7.012769 7.765489 19 6 0 2.985384 4.722537 11.278668 20 6 0 0.121032 6.429870 8.682281 21 6 0 -0.114482 6.371365 10.060184 22 6 0 0.818194 5.810052 10.914165 23 6 0 2.013894 5.301898 10.397284 24 6 0 2.264447 5.361977 9.023818 25 6 0 1.322521 5.922466 8.178013 26 6 0 0.069752 9.649395 2.729936 27 6 0 1.178924 9.295023 1.966156 28 6 0 1.283341 9.734475 0.658322 29 6 0 0.320494 10.524930 0.057865 30 6 0 -0.791309 10.885711 0.808370 31 6 0 -0.893046 10.445735 2.114679 32 1 0 4.018720 11.847732 6.081381 33 1 0 0.825740 12.617992 3.526283 34 1 0 0.912954 7.973638 5.322941 35 1 0 -2.207706 8.974697 4.140635 36 1 0 -2.744107 7.002909 8.934750 37 1 0 -1.027589 6.782112 10.475285 38 1 0 0.628841 5.770802 11.980411 39 1 0 3.191747 4.967829 8.624682 40 1 0 1.511314 5.963691 7.112572 41 1 0 1.953983 8.677629 2.398869 42 1 0 0.440840 10.847472 -0.969075 43 1 0 -1.579817 11.502640 0.394557 44 1 0 -0.929722 11.081089 4.841279 45 1 0 -0.240098 10.104683 6.146833 46 1 0 -0.486696 6.499201 3.616876 47 1 0 -2.259812 6.513970 3.627452 48 1 0 -1.377193 7.427800 2.397710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917562 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647882 4.234222 4.799680 0.000000 5 N 5.481926 3.871712 5.596524 2.847469 0.000000 6 N 5.976816 5.175477 6.190144 3.085414 1.352495 7 N 7.665572 5.320911 5.657948 4.505865 2.188579 8 N 2.551367 5.245460 7.415748 2.764501 4.375084 9 N 9.342045 12.661570 13.163532 9.005563 10.139555 10 C 7.254327 5.838190 6.175205 4.068827 2.084555 11 C 6.630385 4.015154 5.259171 3.819463 1.343579 12 C 4.117866 2.996525 5.825856 2.421320 1.449150 13 C 4.045186 2.869731 4.882091 1.407210 2.499278 14 C 2.847101 2.994430 5.875226 2.438832 3.849269 15 C 3.697797 3.804186 5.594953 2.960218 5.057032 16 C 1.734587 4.218122 7.165868 2.938791 4.277819 17 C 1.718398 6.332672 9.531581 4.986697 5.953420 18 C 2.540047 6.338191 8.789522 4.083496 5.354881 19 C 8.187439 11.551529 12.267375 7.977052 9.148225 20 C 3.984823 7.620124 9.490333 4.756821 6.053811 21 C 4.699706 8.700226 10.839964 6.072892 7.038382 22 C 6.072311 9.922796 11.637813 6.957297 7.940233 23 C 6.758219 10.190986 11.223795 6.761014 7.982501 24 C 6.291560 9.292067 9.927143 5.610086 7.129451 25 C 4.977354 7.977259 8.988973 4.476288 6.115869 26 C 5.273537 2.370014 3.620750 2.360542 3.013034 27 C 6.427557 3.618475 2.346085 2.654380 3.657320 28 C 7.590259 4.070346 1.346305 4.037218 4.668900 29 C 7.835849 3.614009 2.350033 4.948379 5.139677 30 C 6.923879 2.343800 3.605848 4.797115 4.700973 31 C 5.610517 1.356969 4.059853 3.683378 3.672798 32 H 8.042527 6.912400 6.818215 4.792366 3.126617 33 H 6.810672 3.414292 5.070570 4.312004 2.133346 34 H 4.119032 4.772524 5.744943 0.977273 3.239236 35 H 2.847490 2.277998 6.220683 3.355038 4.117420 36 H 2.453657 7.245875 10.610175 6.049568 6.881714 37 H 4.423416 8.706333 11.364039 6.572960 7.289788 38 H 6.768950 10.780687 12.683497 7.976612 8.785355 39 H 7.115226 9.734330 9.769782 5.797420 7.454829 40 H 4.919291 7.364938 7.984450 3.632089 5.624414 41 H 6.569822 4.507258 2.584588 2.261002 3.778036 42 H 8.867455 4.502992 2.590840 5.991345 6.107022 43 H 7.360075 2.554592 4.506142 5.763561 5.427206 44 H 4.183895 2.295709 6.144182 3.359257 2.073762 45 H 3.538178 3.824543 6.766967 2.722165 2.044084 46 H 4.193726 4.642469 5.468669 2.622914 5.180890 47 H 3.433637 4.388278 6.570024 3.939667 5.961081 48 H 4.592881 3.472160 4.882126 3.366743 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445446 6.432290 0.000000 9 N 9.148989 11.236803 7.628256 0.000000 10 C 1.317531 1.358383 5.738696 9.920628 0.000000 11 C 2.200636 1.319478 5.665624 11.311639 2.087734 12 C 2.439809 3.603078 3.364724 10.017515 3.477163 13 C 3.301376 4.419047 2.967202 10.000029 4.296939 14 C 4.615415 5.900605 2.476450 10.045424 5.733858 15 C 5.743493 6.938276 3.180575 10.374768 6.788617 16 C 4.729354 6.442411 1.300655 8.885591 5.999028 17 C 6.068417 8.067856 2.302816 7.749419 7.380570 18 C 5.263797 7.382187 1.381662 6.857085 6.566931 19 C 8.224593 10.370150 6.488162 1.157399 9.081548 20 C 5.637246 7.870887 2.467399 5.383595 6.858434 21 C 6.540814 8.785786 3.729554 4.825827 7.716632 22 C 7.254939 9.499995 4.874468 3.505100 8.323106 23 C 7.173996 9.384094 5.086555 2.591376 8.151150 24 C 6.358006 8.530751 4.254260 3.505678 7.339444 25 C 5.537158 7.735448 2.876108 4.827062 6.652195 26 C 4.023333 4.375619 4.426854 11.337589 4.658129 27 C 4.395880 4.489817 5.188398 11.515010 4.783796 28 C 5.476634 5.062884 6.534334 12.830370 5.627680 29 C 6.166663 5.514151 7.205116 13.913647 6.297670 30 C 5.907882 5.417572 6.682015 13.776852 6.202437 31 C 4.903374 4.866224 5.356599 12.553536 5.430364 32 H 2.098286 2.150987 6.361084 9.624444 1.081058 33 H 3.229561 2.145914 6.159649 12.257495 3.146780 34 H 3.249722 5.038602 1.920251 8.151128 4.392313 35 H 5.092183 6.131809 3.316644 10.936987 6.147898 36 H 6.943277 8.962405 3.345266 7.701446 8.239902 37 H 6.911471 9.106821 4.065524 5.629609 8.110398 38 H 8.082532 10.305726 5.830636 3.487253 9.117786 39 H 6.613547 8.677658 4.894415 3.488348 7.476116 40 H 5.131584 7.227821 2.532284 5.640029 6.225442 41 H 4.191348 4.563349 4.939782 10.716832 4.592953 42 H 7.112037 6.238068 8.277741 14.915928 7.120678 43 H 6.701308 6.082833 7.437763 14.683440 6.967538 44 H 3.265994 3.955299 4.073848 10.944705 4.121077 45 H 2.527096 4.182702 2.756248 9.189220 3.751148 46 H 5.641195 6.969239 3.005539 9.657279 6.671614 47 H 6.641803 7.926096 3.474298 10.554106 7.748227 48 H 6.090604 6.952393 4.187099 11.338865 6.994835 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390883 1.551717 0.000000 14 C 4.799086 2.544448 1.563226 0.000000 15 C 5.897723 3.918833 2.562542 1.535152 0.000000 16 C 5.462592 2.976846 2.526401 1.506936 2.481674 17 C 7.239160 4.809168 4.825289 3.916773 4.665035 18 C 6.686322 4.391023 4.275044 3.672862 4.350976 19 C 10.358225 8.947793 8.922502 8.919792 9.277917 20 C 7.391532 5.362251 5.284939 4.937167 5.489363 21 C 8.368390 6.395503 6.522012 6.142989 6.775331 22 C 9.240779 7.469396 7.586149 7.340206 7.892879 23 C 9.242093 7.658085 7.620215 7.538621 7.942890 24 C 8.367396 6.821701 6.596247 6.599918 6.886140 25 C 7.399724 5.630723 5.345134 5.240328 5.575285 26 C 3.313096 2.515593 1.525463 2.537325 2.998017 27 C 3.738574 3.583922 2.536354 3.621037 3.662676 28 C 4.396228 4.719030 3.806062 4.763665 4.651955 29 C 4.696304 5.076519 4.348396 5.118543 5.091926 30 C 4.359230 4.386267 3.844259 4.417089 4.634283 31 C 3.669148 3.103769 2.557283 3.122678 3.614984 32 H 3.131436 4.463970 5.221959 6.637851 7.638962 33 H 1.080374 2.860667 3.597851 4.874956 5.922370 34 H 4.401338 2.663900 1.930570 2.482076 3.077276 35 H 4.910098 2.738189 2.163838 1.091726 2.153322 36 H 8.162079 5.770309 5.884822 4.952560 5.661554 37 H 8.608966 6.547721 6.810675 6.305304 7.047599 38 H 10.072656 8.327370 8.545171 8.269043 8.869969 39 H 8.617337 7.278225 6.938197 7.076299 7.229229 40 H 6.859486 5.149640 4.633958 4.619264 4.804819 41 H 4.034270 3.830413 2.733403 3.865114 3.816603 42 H 5.526342 6.123469 5.431204 6.168422 6.054745 43 H 4.999840 5.062610 4.689741 5.088638 5.345054 44 H 2.720420 1.089663 2.184900 2.813175 4.225216 45 H 3.297678 1.089281 2.176740 2.737667 4.183381 46 H 6.079490 4.222577 2.784014 2.169331 1.091277 47 H 6.848207 4.710781 3.511999 2.171237 1.091848 48 H 5.883968 4.244498 2.834325 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699689 0.000000 20 C 3.598320 2.533151 1.473568 4.226195 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402212 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542387 4.933604 3.763193 2.452139 2.418940 25 C 4.161014 3.753899 2.487154 3.717392 1.398328 26 C 3.869693 6.254455 5.761965 10.288617 6.767449 27 C 4.877323 7.243319 6.561828 10.530613 7.377978 28 C 6.126864 8.530674 7.910491 11.866264 8.755300 29 C 6.576015 8.989327 8.553994 12.910299 9.549338 30 C 5.870134 8.219038 7.962921 12.723021 9.093148 31 C 4.531433 6.861590 6.611903 11.479369 7.764594 32 H 6.785359 7.984026 7.082154 8.879639 7.163092 33 H 5.739889 7.647427 7.230511 11.273942 8.085406 34 H 2.440855 4.190193 3.175591 7.094738 3.780942 35 H 2.120347 4.267093 4.331987 9.797988 5.703131 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820247 2.742038 2.723899 4.581619 2.158302 38 H 6.858818 5.066168 4.644152 2.672939 3.401456 39 H 6.184472 5.870676 4.631904 2.673274 3.401496 40 H 3.784515 4.022153 2.686834 4.590174 2.148067 41 H 4.899782 7.145637 6.290692 9.775345 6.920505 42 H 7.639176 10.054598 9.629524 13.928271 10.619141 43 H 6.510895 8.775354 8.659505 13.611566 9.864697 44 H 3.387666 5.160744 5.010517 9.858966 6.123007 45 H 2.569505 3.956050 3.547178 8.105983 4.479192 46 H 2.769338 4.791527 4.198232 8.597380 5.102202 47 H 2.685140 4.464761 4.392173 9.447879 5.588093 48 H 3.436932 5.698763 5.407216 10.257775 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031933 9.070960 9.025998 7.925375 6.718703 27 C 8.702526 9.609475 9.366223 8.152165 7.069790 28 C 10.082630 10.990895 10.725149 9.490143 8.430818 29 C 10.839175 11.846394 11.706889 10.527267 9.387414 30 C 10.316660 11.422780 11.445322 10.360640 9.133111 31 C 8.963131 10.092020 10.174031 9.140599 7.882431 32 H 7.931257 8.369752 8.092854 7.334878 6.839162 33 H 9.088247 10.046339 10.106810 9.216427 8.167953 34 H 5.105328 5.995988 5.839454 4.726922 3.539278 35 H 6.797057 8.065467 8.393868 7.543034 6.170822 36 H 2.929228 4.246291 5.260325 5.271262 4.275216 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263967 9.056671 8.681808 7.414842 6.433364 42 H 11.915892 12.912374 12.744489 11.544440 10.426038 43 H 11.040903 12.199105 12.305223 11.267220 10.007202 44 H 7.076941 8.229155 8.540089 7.772039 6.543530 45 H 5.409969 6.503176 6.798055 6.086300 4.904937 46 H 6.455316 7.445005 7.325328 6.172284 4.940634 47 H 6.782538 7.941399 8.097179 7.135599 5.821563 48 H 7.837347 8.942418 8.944949 7.838014 6.554875 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626652 5.613897 6.430997 7.190927 7.201840 33 H 3.165163 3.687935 4.092587 4.082414 3.605925 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762626 4.037354 4.989105 5.046189 4.094160 36 H 7.308995 8.318970 9.601096 10.029731 9.215619 37 H 8.331620 9.142685 10.508549 11.151173 10.504503 38 H 10.046260 10.630523 12.013691 12.839156 12.369059 39 H 8.149352 8.192193 9.477648 10.607348 10.582097 40 H 5.905083 6.139532 7.478511 8.484801 8.322939 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739793 3.987825 4.920177 4.975279 4.040011 45 H 3.460993 4.488566 5.708035 6.129143 5.423377 46 H 3.319641 3.649080 4.727903 5.433655 5.217467 47 H 4.007904 4.724305 5.633943 5.957158 5.405168 48 H 2.671986 3.194760 3.927424 4.236654 3.850508 31 32 33 34 35 31 C 0.000000 32 H 6.467284 0.000000 33 H 3.108947 4.161364 0.000000 34 H 4.434619 5.022909 4.980523 0.000000 35 H 2.827858 7.126655 4.780462 3.484033 0.000000 36 H 7.860843 8.794877 8.574642 5.230830 5.211451 37 H 9.129073 8.392386 9.261801 5.633124 6.806459 38 H 11.022877 9.122441 10.880950 7.018199 8.931575 39 H 9.437856 7.381418 9.492980 5.012911 8.081816 40 H 7.130821 6.478610 7.590205 2.756937 5.632910 41 H 3.363411 5.279544 4.250936 3.182694 4.521244 42 H 3.383811 7.969358 4.846765 6.933345 6.052373 43 H 2.132492 7.987657 4.103464 6.554138 4.562657 44 H 2.799887 5.158747 2.678233 3.644682 2.561451 45 H 4.098893 4.602178 3.784180 2.559234 3.028725 46 H 4.242269 7.414806 6.258618 2.653987 3.060111 47 H 4.428917 8.595973 6.840318 3.882236 2.514210 48 H 3.069599 7.888036 5.750190 3.754955 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316987 0.000000 38 H 4.708600 2.455996 0.000000 39 H 6.282679 4.951682 4.298159 0.000000 40 H 4.744357 4.292282 4.950941 2.470237 0.000000 41 H 8.221586 8.815398 10.100079 7.352239 5.457143 42 H 11.091001 12.233430 13.910324 11.583517 9.503171 43 H 9.723068 11.144927 13.113510 11.541513 9.239414 44 H 6.056406 7.087510 9.033022 8.286893 6.107798 45 H 4.864519 5.513176 7.319031 6.656168 4.598686 46 H 5.799087 6.885519 8.468985 6.399544 4.061860 47 H 5.351731 6.962980 8.869529 7.555287 5.164326 48 H 6.691927 8.110878 9.929651 8.105668 5.719879 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478587 5.974381 4.513719 0.000000 45 H 4.571400 7.186901 6.069415 1.770147 0.000000 46 H 3.490846 6.387388 6.050839 4.763311 4.411461 47 H 4.893558 6.870285 5.983380 4.909287 4.829052 48 H 3.557922 5.131729 4.545108 4.417894 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299189 0.0724516 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4534962705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000031 0.000008 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1367. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3043 2478. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000046 0.000000641 0.000000213 2 9 0.000000431 0.000001088 0.000000693 3 9 -0.000000353 0.000000395 -0.000000097 4 8 -0.000000152 -0.000000058 -0.000000070 5 7 0.000000771 -0.000000174 0.000000446 6 7 0.000000620 -0.000000517 0.000000151 7 7 0.000001134 -0.000000497 0.000000418 8 7 -0.000000217 0.000000192 0.000000035 9 7 -0.000000528 -0.000001998 -0.000001154 10 6 0.000000894 -0.000000835 0.000000342 11 6 0.000000846 -0.000000132 0.000000589 12 6 0.000000472 0.000000182 0.000000408 13 6 0.000000112 0.000000372 0.000000109 14 6 -0.000000157 0.000000679 0.000000192 15 6 -0.000000565 0.000000874 -0.000000027 16 6 -0.000000173 0.000000344 0.000000021 17 6 -0.000000094 0.000000166 0.000000020 18 6 -0.000000133 -0.000000089 -0.000000209 19 6 -0.000000232 -0.000001911 -0.000000771 20 6 -0.000000237 -0.000000505 -0.000000292 21 6 -0.000000129 -0.000000703 -0.000000397 22 6 -0.000000222 -0.000001047 -0.000000479 23 6 -0.000000425 -0.000001269 -0.000000815 24 6 -0.000000464 -0.000001143 -0.000000861 25 6 -0.000000446 -0.000000740 -0.000000584 26 6 -0.000000072 0.000000566 0.000000224 27 6 -0.000000151 0.000000364 -0.000000004 28 6 -0.000000163 0.000000555 0.000000165 29 6 -0.000000035 0.000000977 0.000000316 30 6 0.000000188 0.000001168 0.000000538 31 6 0.000000122 0.000000915 0.000000539 32 1 0.000000988 -0.000001107 0.000000181 33 1 0.000000903 0.000000197 0.000000618 34 1 -0.000000180 -0.000000147 -0.000000167 35 1 -0.000000029 0.000000950 0.000000319 36 1 -0.000000044 0.000000230 0.000000055 37 1 0.000000066 -0.000000527 -0.000000163 38 1 -0.000000040 -0.000001226 -0.000000490 39 1 -0.000000619 -0.000001342 -0.000000919 40 1 -0.000000540 -0.000000631 -0.000000553 41 1 -0.000000303 0.000000071 -0.000000177 42 1 -0.000000048 0.000001113 0.000000399 43 1 0.000000294 0.000001442 0.000000737 44 1 0.000000624 0.000000457 0.000000548 45 1 0.000000490 0.000000060 0.000000336 46 1 -0.000000769 0.000000538 -0.000000277 47 1 -0.000000762 0.000001031 -0.000000085 48 1 -0.000000628 0.000001031 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001998 RMS 0.000000614 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 0.000000072 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 67 DE= -3.23D-11 DEPred=-2.99D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00155 0.00293 0.00306 0.00422 0.00542 Eigenvalues --- 0.00847 0.00990 0.01318 0.01547 0.01659 Eigenvalues --- 0.01825 0.01924 0.02044 0.02124 0.02127 Eigenvalues --- 0.02177 0.02187 0.02218 0.02221 0.02234 Eigenvalues --- 0.02237 0.02240 0.02259 0.02264 0.02278 Eigenvalues --- 0.02294 0.02299 0.02305 0.02355 0.02434 Eigenvalues --- 0.02511 0.02600 0.02778 0.03239 0.04347 Eigenvalues --- 0.04689 0.04969 0.05173 0.05453 0.05540 Eigenvalues --- 0.05617 0.05981 0.06730 0.06859 0.07241 Eigenvalues --- 0.07626 0.08346 0.08541 0.09568 0.12793 Eigenvalues --- 0.15126 0.15514 0.15860 0.15963 0.15992 Eigenvalues --- 0.15999 0.16001 0.16004 0.16009 0.16013 Eigenvalues --- 0.16020 0.16075 0.16291 0.17333 0.17649 Eigenvalues --- 0.18870 0.19390 0.21242 0.22021 0.22124 Eigenvalues --- 0.22516 0.23047 0.23329 0.23364 0.23688 Eigenvalues --- 0.24106 0.24513 0.24859 0.24987 0.24997 Eigenvalues --- 0.25092 0.25478 0.25703 0.25914 0.27017 Eigenvalues --- 0.28612 0.29487 0.29860 0.30225 0.31172 Eigenvalues --- 0.32803 0.33182 0.34036 0.34566 0.34658 Eigenvalues --- 0.34719 0.34835 0.34969 0.35125 0.35501 Eigenvalues --- 0.35533 0.35571 0.35597 0.35611 0.35681 Eigenvalues --- 0.35865 0.35986 0.36021 0.36302 0.36436 Eigenvalues --- 0.38524 0.40591 0.40802 0.42393 0.42790 Eigenvalues --- 0.43329 0.43732 0.46017 0.46123 0.46747 Eigenvalues --- 0.47055 0.47224 0.47407 0.47740 0.48085 Eigenvalues --- 0.48524 0.48796 0.50190 0.51369 0.51914 Eigenvalues --- 0.52858 0.53389 0.54025 0.55935 0.60130 Eigenvalues --- 0.64391 0.66892 1.30662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.18692941D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38075 0.61925 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 0.00000 3.27789 R2 3.24730 0.00000 -0.00000 0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 -0.00000 0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 0.00000 2.65924 R6 1.84678 0.00000 -0.00000 0.00000 -0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 0.00000 -0.00000 2.53900 R9 2.73850 -0.00000 0.00000 -0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 0.00000 0.00000 2.48977 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 -0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 0.00000 0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 0.00000 0.00000 2.18717 R16 2.04290 0.00000 0.00000 -0.00000 0.00000 2.04290 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 -0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84770 0.00000 -0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 -0.00000 0.00000 2.78464 R32 2.70982 0.00000 0.00000 -0.00000 0.00000 2.70982 R33 2.64393 -0.00000 -0.00000 0.00000 0.00000 2.64393 R34 2.64246 0.00000 -0.00000 0.00000 -0.00000 2.64246 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 -0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 0.00000 0.00000 -0.00000 0.00000 2.63154 R44 2.63187 -0.00000 -0.00000 0.00000 -0.00000 2.63187 R45 2.61469 0.00000 -0.00000 0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 0.00000 2.61332 R48 2.62497 0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 0.00000 -0.00000 0.00000 1.56249 A2 1.86281 -0.00000 -0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 -0.00000 -0.00000 0.00000 0.00000 2.11318 A5 2.25997 0.00000 0.00000 -0.00000 -0.00000 2.25997 A6 1.79151 0.00000 -0.00000 0.00000 -0.00000 1.79151 A7 1.78797 -0.00000 -0.00000 0.00000 -0.00000 1.78797 A8 1.96045 0.00000 0.00000 -0.00000 0.00000 1.96045 A9 2.00639 -0.00000 0.00000 -0.00000 0.00000 2.00639 A10 2.12462 0.00000 0.00000 -0.00000 0.00000 2.12462 A11 2.15215 -0.00000 -0.00000 0.00000 -0.00000 2.15215 A12 1.92917 -0.00000 0.00000 -0.00000 0.00000 1.92917 A13 2.14576 0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96770 -0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.89735 0.00000 -0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 0.00000 -0.00000 0.00000 0.00000 1.85714 A18 1.92679 0.00000 -0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 0.00000 0.00000 -0.00000 0.00000 1.91597 A20 1.89647 -0.00000 0.00000 -0.00000 0.00000 1.89647 A21 1.91525 0.00000 0.00000 0.00000 0.00000 1.91525 A22 1.92452 -0.00000 -0.00000 0.00000 -0.00000 1.92452 A23 1.86985 0.00000 0.00000 -0.00000 0.00000 1.86985 A24 1.91186 0.00000 -0.00000 0.00000 0.00000 1.91186 A25 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A26 1.92793 0.00000 -0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 -0.00000 0.00000 -0.00000 -0.00000 1.94766 A28 1.93272 0.00000 0.00000 -0.00000 0.00000 1.93272 A29 1.88246 0.00000 -0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 -0.00000 0.00000 0.00000 1.90809 A31 1.90145 -0.00000 -0.00000 0.00000 -0.00000 1.90145 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89019 A33 1.92382 0.00000 0.00000 -0.00000 0.00000 1.92382 A34 1.92587 0.00000 -0.00000 0.00000 -0.00000 1.92587 A35 1.93359 -0.00000 -0.00000 -0.00000 -0.00000 1.93359 A36 1.89594 -0.00000 -0.00000 0.00000 0.00000 1.89594 A37 1.89557 0.00000 -0.00000 0.00000 0.00000 1.89557 A38 1.88809 0.00000 -0.00000 0.00000 -0.00000 1.88809 A39 1.98331 -0.00000 -0.00000 0.00000 -0.00000 1.98330 A40 2.14199 0.00000 -0.00000 0.00000 -0.00000 2.14199 A41 2.15752 -0.00000 0.00000 -0.00000 0.00000 2.15752 A42 1.92821 0.00000 -0.00000 0.00000 0.00000 1.92821 A43 2.10941 0.00000 0.00000 -0.00000 -0.00000 2.10941 A44 2.24536 -0.00000 -0.00000 0.00000 0.00000 2.24536 A45 1.99024 -0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08638 -0.00000 0.00000 -0.00000 0.00000 2.08638 A47 2.20649 0.00000 -0.00000 0.00000 -0.00000 2.20649 A48 2.11244 -0.00000 -0.00000 -0.00000 -0.00000 2.11244 A49 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A50 2.07672 0.00000 -0.00000 -0.00000 -0.00000 2.07672 A51 2.10757 0.00000 -0.00000 0.00000 0.00000 2.10757 A52 2.09802 -0.00000 -0.00000 0.00000 -0.00000 2.09802 A53 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08948 -0.00000 0.00000 -0.00000 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D116 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 D121 3.13817 -0.00000 -0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 -0.00000 0.00000 0.00000 -0.00386 D124 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 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 0.000025 0.000004 NO Predicted change in Energy=-2.314003D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978065 7.926383 6.673575 2 9 0 -1.989413 10.819176 2.821716 3 9 0 2.367563 9.376286 -0.054897 4 8 0 1.084476 8.418433 4.469828 5 7 0 1.125879 11.197391 5.089315 6 7 0 2.143097 10.918389 5.935876 7 7 0 2.702451 12.622671 4.566941 8 7 0 -0.492326 7.381529 6.489972 9 7 0 3.769289 4.254784 11.990190 10 6 0 3.060295 11.796335 5.583957 11 6 0 1.480573 12.212766 4.284075 12 6 0 -0.101831 10.427937 5.115861 13 6 0 -0.055097 9.191354 4.179643 14 6 0 -1.351178 8.339217 4.373839 15 6 0 -1.368890 7.117873 3.443950 16 6 0 -1.478319 7.879544 5.803312 17 6 0 -2.193853 7.228665 8.034123 18 6 0 -0.874528 7.012755 7.765480 19 6 0 2.985396 4.722590 11.278683 20 6 0 0.121029 6.429870 8.682277 21 6 0 -0.114490 6.371367 10.060180 22 6 0 0.818191 5.810071 10.914167 23 6 0 2.013900 5.301932 10.397292 24 6 0 2.264457 5.362009 9.023827 25 6 0 1.322527 5.922481 8.178016 26 6 0 0.069750 9.649394 2.729936 27 6 0 1.178914 9.295017 1.966148 28 6 0 1.283331 9.734479 0.658318 29 6 0 0.320489 10.524950 0.057871 30 6 0 -0.791306 10.885735 0.808384 31 6 0 -0.893042 10.445749 2.114689 32 1 0 4.018743 11.847683 6.081376 33 1 0 0.825746 12.617994 3.526314 34 1 0 0.912950 7.973619 5.322929 35 1 0 -2.207708 8.974700 4.140635 36 1 0 -2.744120 7.002867 8.934730 37 1 0 -1.027605 6.782103 10.475275 38 1 0 0.628834 5.770822 11.980412 39 1 0 3.191765 4.967872 8.624696 40 1 0 1.511324 5.963705 7.112576 41 1 0 1.953969 8.677612 2.398853 42 1 0 0.440835 10.847499 -0.969066 43 1 0 -1.579810 11.502677 0.394579 44 1 0 -0.929709 11.081079 4.841292 45 1 0 -0.240088 10.104659 6.146837 46 1 0 -0.486717 6.499196 3.616854 47 1 0 -2.259833 6.513979 3.627432 48 1 0 -1.377208 7.427812 2.397697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917571 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647887 4.234222 4.799681 0.000000 5 N 5.481946 3.871705 5.596528 2.847471 0.000000 6 N 5.976839 5.175469 6.190140 3.085411 1.352495 7 N 7.665591 5.320902 5.657963 4.505873 2.188579 8 N 2.551367 5.245454 7.415749 2.764499 4.375070 9 N 9.342046 12.661549 13.163538 9.005556 10.139502 10 C 7.254349 5.838182 6.175208 4.068829 2.084555 11 C 6.630403 4.015145 5.259188 3.819472 1.343579 12 C 4.117883 2.996521 5.825858 2.421320 1.449150 13 C 4.045194 2.869730 4.882091 1.407210 2.499278 14 C 2.847100 2.994432 5.875223 2.438831 3.849269 15 C 3.697785 3.804191 5.594948 2.960217 5.057032 16 C 1.734587 4.218124 7.165867 2.938792 4.277821 17 C 1.718397 6.332673 9.531581 4.986701 5.953428 18 C 2.540047 6.338187 8.789524 4.083497 5.354873 19 C 8.187440 11.551510 12.267381 7.977046 9.148176 20 C 3.984823 7.620114 9.490336 4.756820 6.053789 21 C 4.699705 8.700213 10.839968 6.072893 7.038361 22 C 6.072311 9.922779 11.637818 6.957296 7.940201 23 C 6.758220 10.190969 11.223801 6.761009 7.982459 24 C 6.291561 9.292054 9.927148 5.610079 7.129406 25 C 4.977355 7.977250 8.988978 4.476282 6.115834 26 C 5.273541 2.370014 3.620750 2.360542 3.013033 27 C 6.427558 3.618475 2.346085 2.654380 3.657323 28 C 7.590259 4.070346 1.346305 4.037219 4.668901 29 C 7.835851 3.614009 2.350033 4.948379 5.139675 30 C 6.923883 2.343800 3.605848 4.797115 4.700968 31 C 5.610523 1.356969 4.059853 3.683378 3.672793 32 H 8.042551 6.912392 6.818215 4.792366 3.126616 33 H 6.810686 3.414283 5.070596 4.312015 2.133346 34 H 4.119038 4.772523 5.744944 0.977273 3.239232 35 H 2.847491 2.278001 6.220680 3.355037 4.117420 36 H 2.453657 7.245877 10.610175 6.049572 6.881725 37 H 4.423414 8.706319 11.364043 6.572964 7.289776 38 H 6.768950 10.780668 12.683501 7.976611 8.785324 39 H 7.115227 9.734318 9.769788 5.797410 7.454778 40 H 4.919293 7.364933 7.984455 3.632080 5.624378 41 H 6.569822 4.507258 2.584588 2.261002 3.778043 42 H 8.867456 4.502992 2.590841 5.991345 6.107020 43 H 7.360080 2.554592 4.506142 5.763560 5.427199 44 H 4.183913 2.295703 6.144183 3.359258 2.073761 45 H 3.538200 3.824539 6.766969 2.722166 2.044084 46 H 4.193712 4.642474 5.468666 2.622914 5.180892 47 H 3.433618 4.388283 6.570018 3.939667 5.961082 48 H 4.592870 3.472167 4.882118 3.366741 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445431 6.432280 0.000000 9 N 9.148926 11.236739 7.628256 0.000000 10 C 1.317531 1.358384 5.738684 9.920559 0.000000 11 C 2.200636 1.319478 5.665613 11.311583 2.087733 12 C 2.439810 3.603078 3.364709 10.017474 3.477164 13 C 3.301373 4.419050 2.967197 10.000015 4.296939 14 C 4.615414 5.900608 2.476452 10.045426 5.733859 15 C 5.743490 6.938280 3.180587 10.374796 6.788617 16 C 4.729356 6.442415 1.300655 8.885592 5.999032 17 C 6.068430 8.067865 2.302816 7.749419 7.380582 18 C 5.263790 7.382180 1.381663 6.857085 6.566925 19 C 8.224535 10.370093 6.488163 1.157399 9.081485 20 C 5.637223 7.870865 2.467399 5.383595 6.858412 21 C 6.540794 8.785763 3.729553 4.825827 7.716612 22 C 7.254907 9.499960 4.874468 3.505099 8.323072 23 C 7.173947 9.384046 5.086555 2.591376 8.151098 24 C 6.357950 8.530703 4.254261 3.505678 7.339388 25 C 5.537113 7.735412 2.876110 4.827062 6.652153 26 C 4.023328 4.375623 4.426852 11.337580 4.658127 27 C 4.395876 4.489829 5.188397 11.515008 4.783798 28 C 5.476629 5.062893 6.534335 12.830370 5.627679 29 C 6.166656 5.514153 7.205116 13.913642 6.297665 30 C 5.907874 5.417567 6.682013 13.776841 6.202429 31 C 4.903367 4.866220 5.356596 12.553522 5.430357 32 H 2.098287 2.150987 6.361072 9.624367 1.081058 33 H 3.229561 2.145914 6.159639 12.257444 3.146780 34 H 3.249713 5.038603 1.920251 8.151121 4.392309 35 H 5.092183 6.131810 3.316642 10.936984 6.147898 36 H 6.943294 8.962417 3.345265 7.701447 8.239917 37 H 6.911465 9.106809 4.065522 5.629609 8.110390 38 H 8.082502 10.305691 5.830635 3.487252 9.117754 39 H 6.613479 8.677600 4.894416 3.488349 7.476047 40 H 5.131536 7.227785 2.532287 5.640030 6.225396 41 H 4.191347 4.563367 4.939783 10.716835 4.592960 42 H 7.112029 6.238070 8.277741 14.915925 7.120673 43 H 6.701298 6.082824 7.437761 14.683426 6.967528 44 H 3.265995 3.955296 4.073834 10.944663 4.121077 45 H 2.527099 4.182701 2.756230 9.189174 3.751150 46 H 5.641192 6.969246 3.005553 9.657315 6.671616 47 H 6.641802 7.926100 3.474314 10.554146 7.748227 48 H 6.090599 6.952395 4.187109 11.338892 6.994832 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390888 1.551717 0.000000 14 C 4.799089 2.544448 1.563226 0.000000 15 C 5.897728 3.918833 2.562542 1.535152 0.000000 16 C 5.462594 2.976846 2.526402 1.506936 2.481674 17 C 7.239166 4.809173 4.825292 3.916773 4.665033 18 C 6.686314 4.391014 4.275042 3.672863 4.350984 19 C 10.358175 8.947755 8.922489 8.919795 9.277943 20 C 7.391510 5.362231 5.284933 4.937169 5.489378 21 C 8.368367 6.395483 6.522006 6.142988 6.775344 22 C 9.240746 7.469369 7.586140 7.340207 7.892896 23 C 9.242051 7.658052 7.620204 7.538623 7.942914 24 C 8.367353 6.821667 6.596236 6.599922 6.886167 25 C 7.399692 5.630695 5.345125 5.240332 5.575309 26 C 3.313102 2.515593 1.525463 2.537325 2.998017 27 C 3.738588 3.583924 2.536354 3.621035 3.662672 28 C 4.396240 4.719031 3.806062 4.763664 4.651952 29 C 4.696309 5.076518 4.348396 5.118543 5.091926 30 C 4.359229 4.386265 3.844258 4.417090 4.634285 31 C 3.669146 3.103767 2.557283 3.122679 3.614987 32 H 3.131435 4.463971 5.221958 6.637852 7.638961 33 H 1.080374 2.860666 3.597858 4.874959 5.922377 34 H 4.401339 2.663895 1.930569 2.482078 3.077281 35 H 4.910098 2.738189 2.163838 1.091726 2.153322 36 H 8.162087 5.770316 5.884826 4.952560 5.661550 37 H 8.608950 6.547708 6.810671 6.305301 7.047606 38 H 10.072622 8.327343 8.545162 8.269042 8.869985 39 H 8.617289 7.278187 6.938184 7.076304 7.229260 40 H 6.859456 5.149613 4.633949 4.619270 4.804847 41 H 4.034289 3.830417 2.733403 3.865111 3.816597 42 H 5.526346 6.123468 5.431204 6.168422 6.054745 43 H 4.999834 5.062607 4.689741 5.088640 5.345059 44 H 2.720416 1.089663 2.184900 2.813175 4.225216 45 H 3.297676 1.089281 2.176740 2.737668 4.183382 46 H 6.079498 4.222578 2.784015 2.169331 1.091277 47 H 6.848211 4.710781 3.511999 2.171237 1.091848 48 H 5.883972 4.244497 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717579 3.027147 2.500937 3.716518 1.399110 22 C 5.973066 4.402212 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542389 4.933604 3.763194 2.452139 2.418940 25 C 4.161016 3.753898 2.487154 3.717392 1.398328 26 C 3.869693 6.254457 5.761964 10.288608 6.767446 27 C 4.877323 7.243320 6.561828 10.530611 7.377979 28 C 6.126864 8.530675 7.910492 11.866264 8.755301 29 C 6.576015 8.989328 8.553994 12.910295 9.549337 30 C 5.870134 8.219040 7.962919 12.723011 9.093145 31 C 4.531434 6.861592 6.611901 11.479356 7.764588 32 H 6.785363 7.984040 7.082149 8.879570 7.163069 33 H 5.739890 7.647430 7.230502 11.273895 8.085385 34 H 2.440858 4.190198 3.175593 7.094732 3.780941 35 H 2.120347 4.267093 4.331986 9.797985 5.703129 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820245 2.742038 2.723898 4.581619 2.158302 38 H 6.858817 5.066168 4.644152 2.672938 3.401457 39 H 6.184475 5.870676 4.631904 2.673275 3.401496 40 H 3.784518 4.022153 2.686835 4.590174 2.148067 41 H 4.899781 7.145639 6.290694 9.775348 6.920508 42 H 7.639176 10.054599 9.629524 13.928269 10.619140 43 H 6.510897 8.775355 8.659503 13.611553 9.864692 44 H 3.387666 5.160748 5.010507 9.858927 6.122986 45 H 2.569507 3.956057 3.547167 8.105940 4.479167 46 H 2.769338 4.791524 4.198242 8.597413 5.102222 47 H 2.685141 4.464757 4.392185 9.447917 5.588115 48 H 3.436932 5.698761 5.407222 10.257800 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031929 9.070954 9.025990 7.925369 6.718698 27 C 8.702527 9.609475 9.366222 8.152164 7.069790 28 C 10.082631 10.990895 10.725150 9.490145 8.430820 29 C 10.839172 11.846390 11.706886 10.527266 9.387415 30 C 10.316653 11.422771 11.445314 10.360634 9.133108 31 C 8.963122 10.092009 10.174020 9.140591 7.882426 32 H 7.931238 8.369717 8.092799 7.334815 6.839116 33 H 9.088223 10.046305 10.106771 9.216391 8.167926 34 H 5.105329 5.995987 5.839449 4.726915 3.539271 35 H 6.797052 8.065462 8.393865 7.543034 6.170823 36 H 2.929229 4.246292 5.260325 5.271262 4.275216 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263971 9.056675 8.681811 7.414844 6.433366 42 H 11.915889 12.912371 12.744488 11.544441 10.426040 43 H 11.040894 12.199094 12.305212 11.267213 10.007199 44 H 7.076918 8.229125 8.540054 7.772005 6.543503 45 H 5.409945 6.503144 6.798016 6.086259 4.904903 46 H 6.455334 7.445029 7.325358 6.172318 4.940664 47 H 6.782557 7.941424 8.097213 7.135636 5.821597 48 H 7.837358 8.942434 8.944971 7.838040 6.554898 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626648 5.613897 6.430994 7.190920 7.201831 33 H 3.165175 3.687956 4.092608 4.082428 3.605929 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762625 4.037352 4.989103 5.046189 4.094160 36 H 7.308997 8.318971 9.601097 10.029732 9.215620 37 H 8.331616 9.142686 10.508549 11.151169 10.504495 38 H 10.046253 10.630523 12.013691 12.839151 12.369048 39 H 8.149345 8.192192 9.477650 10.607348 10.582093 40 H 5.905080 6.139532 7.478514 8.484804 8.322940 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739792 3.987826 4.920178 4.975278 4.040008 45 H 3.460993 4.488568 5.708036 6.129143 5.423375 46 H 3.319642 3.649078 4.727902 5.433657 5.217471 47 H 4.007903 4.724301 5.633939 5.957157 5.405169 48 H 2.671984 3.194754 3.927419 4.236653 3.850511 31 32 33 34 35 31 C 0.000000 32 H 6.467276 0.000000 33 H 3.108949 4.161364 0.000000 34 H 4.434619 5.022904 4.980527 0.000000 35 H 2.827859 7.126655 4.780462 3.484034 0.000000 36 H 7.860845 8.794896 8.574646 5.230834 5.211450 37 H 9.129064 8.392382 9.261781 5.633128 6.806452 38 H 11.022864 9.122409 10.880915 7.018199 8.931568 39 H 9.437848 7.381340 9.492940 5.012901 8.081818 40 H 7.130819 6.478559 7.590182 2.756926 5.632915 41 H 3.363411 5.279548 4.250961 3.182695 4.521242 42 H 3.383811 7.969350 4.846778 6.933346 6.052372 43 H 2.132492 7.987646 4.103461 6.554138 4.562659 44 H 2.799884 5.158747 2.678226 3.644678 2.561451 45 H 4.098891 4.602180 3.784176 2.559229 3.028726 46 H 4.242273 7.414806 6.258629 2.653994 3.060111 47 H 4.428919 8.595974 6.840323 3.882243 2.514208 48 H 3.069602 7.888032 5.750198 3.754959 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316989 0.000000 38 H 4.708602 2.455996 0.000000 39 H 6.282679 4.951682 4.298159 0.000000 40 H 4.744356 4.292281 4.950941 2.470237 0.000000 41 H 8.221588 8.815403 10.100083 7.352240 5.457143 42 H 11.091002 12.233426 13.910319 11.583519 9.503175 43 H 9.723070 11.144917 13.113496 11.541508 9.239415 44 H 6.056413 7.087492 9.032991 8.286857 6.107773 45 H 4.864529 5.513161 7.319001 6.656124 4.598652 46 H 5.799083 6.885530 8.469007 6.399583 4.061895 47 H 5.351725 6.962990 8.869552 7.555330 5.164364 48 H 6.691923 8.110883 9.929665 8.105698 5.719905 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478589 5.974380 4.513715 0.000000 45 H 4.571404 7.186901 6.069413 1.770147 0.000000 46 H 3.490841 6.387390 6.050845 4.763312 4.411462 47 H 4.893551 6.870284 5.983383 4.909286 4.829053 48 H 3.557913 5.131728 4.545113 4.417892 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299188 0.0724519 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4540385742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000031 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 993. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 49. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3284 3004. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000016 0.000000719 0.000000265 2 9 0.000000310 0.000001106 0.000000670 3 9 -0.000000367 0.000000425 -0.000000060 4 8 -0.000000143 -0.000000045 -0.000000062 5 7 0.000000540 -0.000000155 0.000000369 6 7 0.000000796 -0.000000560 0.000000260 7 7 0.000001019 -0.000000562 0.000000516 8 7 -0.000000192 0.000000046 -0.000000167 9 7 -0.000000531 -0.000002105 -0.000001171 10 6 0.000000969 -0.000000720 0.000000271 11 6 0.000000932 -0.000000078 0.000000502 12 6 0.000000500 0.000000170 0.000000350 13 6 0.000000108 0.000000340 0.000000202 14 6 -0.000000144 0.000000552 0.000000151 15 6 -0.000000621 0.000000840 -0.000000070 16 6 -0.000000222 0.000000488 0.000000078 17 6 -0.000000099 0.000000332 0.000000084 18 6 -0.000000211 -0.000000145 -0.000000126 19 6 -0.000000365 -0.000001750 -0.000000911 20 6 -0.000000203 -0.000000501 -0.000000322 21 6 -0.000000075 -0.000000650 -0.000000330 22 6 -0.000000148 -0.000001108 -0.000000564 23 6 -0.000000405 -0.000001329 -0.000000734 24 6 -0.000000523 -0.000001132 -0.000000783 25 6 -0.000000387 -0.000000799 -0.000000553 26 6 -0.000000010 0.000000567 0.000000190 27 6 -0.000000132 0.000000395 0.000000028 28 6 -0.000000197 0.000000590 0.000000112 29 6 -0.000000031 0.000000953 0.000000354 30 6 0.000000167 0.000001111 0.000000529 31 6 0.000000212 0.000000878 0.000000429 32 1 0.000000966 -0.000001120 0.000000189 33 1 0.000000927 0.000000214 0.000000664 34 1 -0.000000161 -0.000000097 -0.000000153 35 1 -0.000000023 0.000000940 0.000000350 36 1 -0.000000039 0.000000214 0.000000069 37 1 0.000000036 -0.000000504 -0.000000156 38 1 -0.000000066 -0.000001240 -0.000000513 39 1 -0.000000635 -0.000001365 -0.000000935 40 1 -0.000000521 -0.000000619 -0.000000587 41 1 -0.000000290 0.000000130 -0.000000132 42 1 -0.000000045 0.000001099 0.000000406 43 1 0.000000260 0.000001410 0.000000731 44 1 0.000000624 0.000000461 0.000000593 45 1 0.000000518 0.000000018 0.000000338 46 1 -0.000000753 0.000000558 -0.000000275 47 1 -0.000000740 0.000001033 -0.000000077 48 1 -0.000000620 0.000000996 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 RMS 0.000000613 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 0.000000040 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 68 DE= 3.18D-12 DEPred=-2.31D-11 R=-1.38D-01 Trust test=-1.38D-01 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00234 0.00274 0.00302 0.00418 0.00543 Eigenvalues --- 0.00848 0.01001 0.01298 0.01558 0.01648 Eigenvalues --- 0.01825 0.01923 0.02058 0.02123 0.02126 Eigenvalues --- 0.02177 0.02187 0.02217 0.02222 0.02233 Eigenvalues --- 0.02236 0.02238 0.02260 0.02264 0.02278 Eigenvalues --- 0.02293 0.02300 0.02305 0.02356 0.02454 Eigenvalues --- 0.02512 0.02597 0.02783 0.03242 0.04343 Eigenvalues --- 0.04693 0.04960 0.05173 0.05443 0.05529 Eigenvalues --- 0.05613 0.05990 0.06740 0.06844 0.07272 Eigenvalues --- 0.07320 0.08307 0.08562 0.09557 0.12727 Eigenvalues --- 0.14986 0.15361 0.15844 0.15963 0.15992 Eigenvalues --- 0.15995 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16019 0.16072 0.16279 0.17306 0.17456 Eigenvalues --- 0.18802 0.19367 0.21204 0.21983 0.22025 Eigenvalues --- 0.22560 0.23036 0.23247 0.23417 0.23722 Eigenvalues --- 0.24104 0.24518 0.24858 0.24984 0.24998 Eigenvalues --- 0.25096 0.25437 0.25731 0.25911 0.26756 Eigenvalues --- 0.28558 0.29479 0.29743 0.30210 0.30968 Eigenvalues --- 0.32831 0.33213 0.34052 0.34551 0.34650 Eigenvalues --- 0.34714 0.34800 0.34952 0.35135 0.35501 Eigenvalues --- 0.35532 0.35570 0.35596 0.35608 0.35685 Eigenvalues --- 0.35862 0.35984 0.36021 0.36311 0.36424 Eigenvalues --- 0.38410 0.40572 0.40628 0.42374 0.42765 Eigenvalues --- 0.43300 0.43658 0.45887 0.46114 0.46749 Eigenvalues --- 0.47050 0.47227 0.47420 0.47726 0.47983 Eigenvalues --- 0.48492 0.48746 0.50062 0.51284 0.51907 Eigenvalues --- 0.52837 0.53180 0.54013 0.55871 0.60064 Eigenvalues --- 0.64120 0.66888 1.30550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-4.30293083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34138658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 -0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 -0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 -0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 -0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 -0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 -0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 0.00000 0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 -0.00000 0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 -0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 0.00000 0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 -0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 -0.00000 0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 0.00000 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D121 3.13817 0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 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 0.000033 0.000004 NO Predicted change in Energy=-1.382391D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978047 7.926436 6.673598 2 9 0 -1.989423 10.819152 2.821698 3 9 0 2.367584 9.376293 -0.054884 4 8 0 1.084485 8.418455 4.469843 5 7 0 1.125861 11.197420 5.089305 6 7 0 2.143079 10.918435 5.935872 7 7 0 2.702421 12.622709 4.566923 8 7 0 -0.492321 7.381529 6.489977 9 7 0 3.769266 4.254698 11.990167 10 6 0 3.060270 11.796386 5.583948 11 6 0 1.480547 12.212791 4.284058 12 6 0 -0.101842 10.427953 5.115855 13 6 0 -0.055093 9.191364 4.179647 14 6 0 -1.351168 8.339217 4.373844 15 6 0 -1.368864 7.117863 3.443967 16 6 0 -1.478310 7.879558 5.803321 17 6 0 -2.193838 7.228713 8.034145 18 6 0 -0.874520 7.012772 7.765490 19 6 0 2.985379 4.722523 11.278666 20 6 0 0.121032 6.429868 8.682281 21 6 0 -0.114476 6.371377 10.060187 22 6 0 0.818199 5.810060 10.914167 23 6 0 2.013890 5.301889 10.397283 24 6 0 2.264436 5.361954 9.023815 25 6 0 1.322513 5.922447 8.178011 26 6 0 0.069755 9.649394 2.729937 27 6 0 1.178927 9.295025 1.966157 28 6 0 1.283344 9.734477 0.658323 29 6 0 0.320495 10.524930 0.057865 30 6 0 -0.791308 10.885708 0.808370 31 6 0 -0.893045 10.445732 2.114679 32 1 0 4.018716 11.847748 6.081369 33 1 0 0.825719 12.618006 3.526291 34 1 0 0.912957 7.973637 5.322941 35 1 0 -2.207703 8.974690 4.140630 36 1 0 -2.744102 7.002931 8.934758 37 1 0 -1.027576 6.782137 10.475288 38 1 0 0.628851 5.770820 11.980414 39 1 0 3.191730 4.967791 8.624677 40 1 0 1.511300 5.963662 7.112569 41 1 0 1.953988 8.677634 2.398870 42 1 0 0.440841 10.847473 -0.969074 43 1 0 -1.579818 11.502636 0.394557 44 1 0 -0.929726 11.081085 4.841279 45 1 0 -0.240097 10.104682 6.146833 46 1 0 -0.486685 6.499196 3.616882 47 1 0 -2.259801 6.513963 3.627451 48 1 0 -1.377178 7.427791 2.397711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917552 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647880 4.234222 4.799682 0.000000 5 N 5.481914 3.871708 5.596523 2.847471 0.000000 6 N 5.976808 5.175472 6.190134 3.085412 1.352495 7 N 7.665559 5.320905 5.657953 4.505874 2.188579 8 N 2.551367 5.245459 7.415750 2.764503 4.375091 9 N 9.342045 12.661571 13.163537 9.005565 10.139570 10 C 7.254318 5.838185 6.175199 4.068829 2.084555 11 C 6.630370 4.015149 5.259180 3.819472 1.343580 12 C 4.117852 2.996524 5.825856 2.421319 1.449150 13 C 4.045182 2.869730 4.882091 1.407210 2.499278 14 C 2.847102 2.994429 5.875226 2.438832 3.849270 15 C 3.697806 3.804189 5.594954 2.960216 5.057032 16 C 1.734586 4.218119 7.165869 2.938791 4.277819 17 C 1.718397 6.332664 9.531582 4.986696 5.953412 18 C 2.540047 6.338187 8.789523 4.083496 5.354882 19 C 8.187439 11.551530 12.267380 7.977054 9.148239 20 C 3.984823 7.620122 9.490335 4.756822 6.053817 21 C 4.699706 8.700221 10.839963 6.072889 7.038379 22 C 6.072311 9.922792 11.637813 6.957295 7.940234 23 C 6.758219 10.190986 11.223799 6.761016 7.982513 24 C 6.291560 9.292071 9.927151 5.610093 7.129473 25 C 4.977353 7.977263 8.988981 4.476296 6.115890 26 C 5.273533 2.370014 3.620750 2.360542 3.013032 27 C 6.427556 3.618475 2.346085 2.654381 3.657319 28 C 7.590257 4.070346 1.346305 4.037220 4.668898 29 C 7.835845 3.614009 2.350033 4.948380 5.139674 30 C 6.923873 2.343800 3.605848 4.797116 4.700969 31 C 5.610511 1.356969 4.059852 3.683378 3.672794 32 H 8.042520 6.912395 6.818206 4.792367 3.126617 33 H 6.810654 3.414286 5.070588 4.312015 2.133346 34 H 4.119031 4.772523 5.744944 0.977272 3.239242 35 H 2.847489 2.277996 6.220680 3.355038 4.117421 36 H 2.453658 7.245866 10.610176 6.049566 6.881704 37 H 4.423416 8.706324 11.364035 6.572954 7.289775 38 H 6.768951 10.780681 12.683494 7.976607 8.785350 39 H 7.115226 9.734338 9.769794 5.797431 7.454860 40 H 4.919290 7.364945 7.984463 3.632105 5.624445 41 H 6.569823 4.507258 2.584588 2.261003 3.778037 42 H 8.867451 4.502992 2.590840 5.991346 6.107019 43 H 7.360068 2.554592 4.506142 5.763561 5.427201 44 H 4.183876 2.295708 6.144183 3.359257 2.073762 45 H 3.538165 3.824543 6.766967 2.722163 2.044084 46 H 4.193734 4.642473 5.468675 2.622913 5.180891 47 H 3.433652 4.388280 6.570024 3.939666 5.961082 48 H 4.592889 3.472166 4.882123 3.366739 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445455 6.432301 0.000000 9 N 9.149009 11.236829 7.628256 0.000000 10 C 1.317531 1.358384 5.738707 9.920654 0.000000 11 C 2.200636 1.319478 5.665632 11.311658 2.087734 12 C 2.439810 3.603078 3.364727 10.017521 3.477164 13 C 3.301373 4.419050 2.967204 10.000031 4.296939 14 C 4.615416 5.900608 2.476450 10.045423 5.733860 15 C 5.743490 6.938280 3.180570 10.374759 6.788616 16 C 4.729356 6.442413 1.300655 8.885591 5.999031 17 C 6.068414 8.067848 2.302816 7.749419 7.380566 18 C 5.263802 7.382191 1.381662 6.857085 6.566937 19 C 8.224612 10.370174 6.488162 1.157399 9.081572 20 C 5.637257 7.870897 2.467398 5.383595 6.858447 21 C 6.540815 8.785784 3.729553 4.825827 7.716634 22 C 7.254945 9.500000 4.874467 3.505100 8.323113 23 C 7.174013 9.384114 5.086555 2.591376 8.151172 24 C 6.358034 8.530785 4.254260 3.505678 7.339479 25 C 5.537184 7.735478 2.876109 4.827062 6.652227 26 C 4.023327 4.375621 4.426855 11.337592 4.658125 27 C 4.395872 4.489822 5.188400 11.515014 4.783792 28 C 5.476626 5.062886 6.534336 12.830374 5.627674 29 C 6.166655 5.514150 7.205117 13.913651 6.297663 30 C 5.907875 5.417568 6.682015 13.776855 6.202429 31 C 4.903368 4.866221 5.356600 12.553538 5.430358 32 H 2.098287 2.150987 6.361096 9.624476 1.081058 33 H 3.229561 2.145914 6.159656 12.257512 3.146781 34 H 3.249726 5.038613 1.920254 8.151130 4.392321 35 H 5.092185 6.131810 3.316644 10.936989 6.147900 36 H 6.943272 8.962394 3.345265 7.701446 8.239895 37 H 6.911462 9.106808 4.065522 5.629610 8.110387 38 H 8.082531 10.305723 5.830635 3.487253 9.117786 39 H 6.613584 8.677705 4.894416 3.488348 7.476163 40 H 5.131621 7.227863 2.532285 5.640030 6.225485 41 H 4.191340 4.563357 4.939785 10.716836 4.592951 42 H 7.112028 6.238067 8.277742 14.915932 7.120670 43 H 6.701301 6.082826 7.437763 14.683442 6.967530 44 H 3.265995 3.955297 4.073848 10.944710 4.121077 45 H 2.527098 4.182701 2.756252 9.189225 3.751149 46 H 5.641192 6.969246 3.005531 9.657267 6.671615 47 H 6.641803 7.926099 3.474293 10.554097 7.748227 48 H 6.090598 6.952394 4.187094 11.338855 6.994831 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390887 1.551717 0.000000 14 C 4.799089 2.544448 1.563227 0.000000 15 C 5.897727 3.918833 2.562542 1.535151 0.000000 16 C 5.462592 2.976843 2.526401 1.506936 2.481674 17 C 7.239150 4.809158 4.825286 3.916773 4.665040 18 C 6.686323 4.391021 4.275043 3.672862 4.350975 19 C 10.358242 8.947799 8.922504 8.919791 9.277908 20 C 7.391539 5.362252 5.284940 4.937166 5.489358 21 C 8.368386 6.395497 6.522009 6.142987 6.775329 22 C 9.240781 7.469393 7.586146 7.340205 7.892875 23 C 9.242108 7.658090 7.620217 7.538620 7.942883 24 C 8.367422 6.821713 6.596253 6.599918 6.886130 25 C 7.399749 5.630735 5.345141 5.240327 5.575275 26 C 3.313100 2.515593 1.525463 2.537325 2.998018 27 C 3.738582 3.583922 2.536354 3.621037 3.662676 28 C 4.396235 4.719030 3.806062 4.763665 4.651956 29 C 4.696307 5.076518 4.348396 5.118543 5.091928 30 C 4.359229 4.386266 3.844259 4.417088 4.634285 31 C 3.669147 3.103769 2.557283 3.122677 3.614986 32 H 3.131435 4.463971 5.221958 6.637853 7.638961 33 H 1.080374 2.860667 3.597858 4.874958 5.922376 34 H 4.401348 2.663901 1.930570 2.482075 3.077271 35 H 4.910098 2.738191 2.163839 1.091726 2.153322 36 H 8.162065 5.770297 5.884818 4.952560 5.661560 37 H 8.608950 6.547708 6.810668 6.305302 7.047600 38 H 10.072650 8.327363 8.545166 8.269041 8.869967 39 H 8.617375 7.278242 6.938207 7.076299 7.229216 40 H 6.859522 5.149659 4.633970 4.619264 4.804806 41 H 4.034280 3.830413 2.733403 3.865114 3.816603 42 H 5.526344 6.123469 5.431204 6.168421 6.054747 43 H 4.999837 5.062609 4.689741 5.088637 5.345057 44 H 2.720418 1.089663 2.184900 2.813174 4.225216 45 H 3.297677 1.089281 2.176740 2.737669 4.183382 46 H 6.079498 4.222577 2.784015 2.169331 1.091277 47 H 6.848210 4.710781 3.511999 2.171237 1.091848 48 H 5.883971 4.244498 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717580 3.027147 2.500937 3.716518 1.399110 22 C 5.973066 4.402212 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933603 3.763193 2.452139 2.418940 25 C 4.161015 3.753898 2.487154 3.717392 1.398328 26 C 3.869692 6.254452 5.761964 10.288620 6.767450 27 C 4.877324 7.243319 6.561829 10.530616 7.377980 28 C 6.126864 8.530674 7.910492 11.866267 8.755302 29 C 6.576014 8.989324 8.553994 12.910303 9.549339 30 C 5.870132 8.219034 7.962919 12.723023 9.093148 31 C 4.531431 6.861585 6.611901 11.479371 7.764594 32 H 6.785363 7.984025 7.082162 8.879669 7.163108 33 H 5.739887 7.647414 7.230510 11.273957 8.085411 34 H 2.440855 4.190192 3.175592 7.094740 3.780944 35 H 2.120347 4.267093 4.331987 9.797989 5.703132 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820246 2.742039 2.723899 4.581619 2.158302 38 H 6.858818 5.066169 4.644152 2.672938 3.401456 39 H 6.184473 5.870676 4.631904 2.673274 3.401496 40 H 3.784515 4.022152 2.686834 4.590174 2.148067 41 H 4.899784 7.145639 6.290694 9.775349 6.920508 42 H 7.639175 10.054596 9.629524 13.928275 10.619142 43 H 6.510893 8.775348 8.659502 13.611568 9.864696 44 H 3.387660 5.160730 5.010512 9.858971 6.123006 45 H 2.569504 3.956040 3.547175 8.105988 4.479193 46 H 2.769338 4.791531 4.198229 8.597368 5.102195 47 H 2.685143 4.464770 4.392174 9.447871 5.588090 48 H 3.436932 5.698767 5.407214 10.257765 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031930 9.070958 9.026000 7.925382 6.718709 27 C 8.702524 9.609474 9.366226 8.152173 7.069797 28 C 10.082628 10.990894 10.725152 9.490151 8.430826 29 C 10.839172 11.846392 11.706892 10.527274 9.387421 30 C 10.316656 11.422778 11.445324 10.360645 9.133116 31 C 8.963126 10.092017 10.174032 9.140605 7.882436 32 H 7.931261 8.369763 8.092881 7.334918 6.839197 33 H 9.088241 10.046337 10.106822 9.216451 8.167975 34 H 5.105326 5.995987 5.839456 4.726929 3.539286 35 H 6.797058 8.065468 8.393869 7.543035 6.170823 36 H 2.929230 4.246291 5.260325 5.271261 4.275215 37 H 1.083876 2.131768 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263966 9.056670 8.681812 7.414850 6.433373 42 H 11.915889 12.912372 12.744492 11.544447 10.426044 43 H 11.040899 12.199102 12.305224 11.267225 10.007207 44 H 7.076932 8.229150 8.540092 7.772048 6.543539 45 H 5.409962 6.503172 6.798059 6.086311 4.904949 46 H 6.455312 7.444998 7.325316 6.172269 4.940621 47 H 6.782540 7.941398 8.097172 7.135586 5.821552 48 H 7.837344 8.942414 8.944941 7.838003 6.554865 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626647 5.613891 6.430988 7.190917 7.201832 33 H 3.165173 3.687950 4.092603 4.082425 3.605929 34 H 3.200441 3.617293 4.999641 5.880572 5.636136 35 H 2.762624 4.037352 4.989102 5.046186 4.094157 36 H 7.308992 8.318969 9.601096 10.029728 9.215614 37 H 8.331613 9.142679 10.508543 11.151166 10.504496 38 H 10.046256 10.630520 12.013688 12.839152 12.369054 39 H 8.149362 8.192205 9.477660 10.607358 10.582107 40 H 5.905094 6.139545 7.478523 8.484812 8.322948 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739794 3.987826 4.920178 4.975280 4.040011 45 H 3.460993 4.488566 5.708035 6.129143 5.423377 46 H 3.319645 3.649085 4.727909 5.433662 5.217473 47 H 4.007904 4.724305 5.633943 5.957158 5.405168 48 H 2.671986 3.194758 3.927423 4.236655 3.850511 31 32 33 34 35 31 C 0.000000 32 H 6.467278 0.000000 33 H 3.108950 4.161364 0.000000 34 H 4.434619 5.022917 4.980534 0.000000 35 H 2.827856 7.126656 4.780461 3.484033 0.000000 36 H 7.860838 8.794873 8.574625 5.230829 5.211451 37 H 9.129065 8.392378 9.261783 5.633119 6.806459 38 H 11.022872 9.122444 10.880942 7.018196 8.931575 39 H 9.437865 7.381472 9.493015 5.012921 8.081818 40 H 7.130830 6.478656 7.590238 2.756952 5.632912 41 H 3.363411 5.279539 4.250953 3.182695 4.521243 42 H 3.383811 7.969347 4.846775 6.933346 6.052369 43 H 2.132492 7.987648 4.103464 6.554138 4.562654 44 H 2.799887 5.158748 2.678229 3.644682 2.561452 45 H 4.098893 4.602179 3.784178 2.559235 3.028730 46 H 4.242274 7.414806 6.258629 2.653980 3.060111 47 H 4.428918 8.595974 6.840322 3.882233 2.514208 48 H 3.069602 7.888031 5.750198 3.754948 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316991 0.000000 38 H 4.708602 2.455996 0.000000 39 H 6.282678 4.951682 4.298159 0.000000 40 H 4.744354 4.292281 4.950942 2.470237 0.000000 41 H 8.221588 8.815394 10.100076 7.352252 5.457158 42 H 11.090998 12.233423 13.910320 11.583528 9.503181 43 H 9.723061 11.144919 13.113505 11.541522 9.239422 44 H 6.056390 7.087495 9.033013 8.286908 6.107813 45 H 4.864507 5.513162 7.319023 6.656184 4.598705 46 H 5.799093 6.885518 8.468980 6.399527 4.061843 47 H 5.351742 6.962986 8.869530 7.555270 5.164309 48 H 6.691933 8.110878 9.929648 8.105654 5.719866 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478588 5.974382 4.513719 0.000000 45 H 4.571400 7.186901 6.069415 1.770147 0.000000 46 H 3.490850 6.387395 6.050845 4.763311 4.411460 47 H 4.893557 6.870285 5.983380 4.909285 4.829053 48 H 3.557917 5.131730 4.545112 4.417894 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299191 0.0724515 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4533531411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000035 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2869 880. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3553 3438. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000267 0.000000660 0.000000218 2 9 0.000000448 0.000001102 0.000000626 3 9 -0.000000335 0.000000378 -0.000000093 4 8 -0.000000080 -0.000000035 -0.000000163 5 7 0.000000896 -0.000000206 0.000000681 6 7 0.000000442 -0.000000579 -0.000000094 7 7 0.000001296 -0.000000331 0.000000548 8 7 -0.000000334 0.000000194 -0.000000021 9 7 -0.000000387 -0.000002066 -0.000001035 10 6 0.000000885 -0.000000802 0.000000248 11 6 0.000000598 -0.000000403 0.000000599 12 6 0.000000695 0.000000375 0.000000392 13 6 -0.000000171 0.000000281 0.000000121 14 6 -0.000000096 0.000000886 0.000000110 15 6 -0.000000652 0.000000800 -0.000000046 16 6 0.000000219 0.000000192 0.000000225 17 6 -0.000000037 0.000000089 0.000000022 18 6 -0.000000062 0.000000018 -0.000000313 19 6 -0.000000639 -0.000001696 -0.000001142 20 6 -0.000000285 -0.000000514 -0.000000373 21 6 -0.000000129 -0.000000759 -0.000000308 22 6 -0.000000136 -0.000001122 -0.000000549 23 6 -0.000000212 -0.000001369 -0.000000736 24 6 -0.000000473 -0.000001140 -0.000000638 25 6 -0.000000435 -0.000000703 -0.000000558 26 6 0.000000070 0.000000527 0.000000214 27 6 -0.000000179 0.000000327 0.000000075 28 6 -0.000000201 0.000000592 0.000000109 29 6 0.000000024 0.000000956 0.000000327 30 6 0.000000138 0.000001159 0.000000590 31 6 0.000000032 0.000000992 0.000000520 32 1 0.000001019 -0.000001129 0.000000192 33 1 0.000000883 0.000000295 0.000000623 34 1 -0.000000198 -0.000000181 -0.000000105 35 1 -0.000000008 0.000000962 0.000000346 36 1 -0.000000079 0.000000236 0.000000063 37 1 0.000000049 -0.000000547 -0.000000161 38 1 -0.000000082 -0.000001243 -0.000000512 39 1 -0.000000635 -0.000001275 -0.000000930 40 1 -0.000000509 -0.000000591 -0.000000561 41 1 -0.000000299 0.000000053 -0.000000168 42 1 -0.000000044 0.000001112 0.000000389 43 1 0.000000298 0.000001446 0.000000740 44 1 0.000000621 0.000000451 0.000000574 45 1 0.000000479 0.000000007 0.000000310 46 1 -0.000000734 0.000000545 -0.000000254 47 1 -0.000000752 0.000001035 -0.000000075 48 1 -0.000000634 0.000001025 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000570 RMS 0.000000112 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 69 DE= -2.55D-11 DEPred=-1.38D-11 R= 1.84D+00 Trust test= 1.84D+00 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00114 0.00255 0.00300 0.00427 0.00570 Eigenvalues --- 0.00847 0.00998 0.01332 0.01577 0.01666 Eigenvalues --- 0.01827 0.01931 0.02046 0.02125 0.02131 Eigenvalues --- 0.02177 0.02187 0.02218 0.02222 0.02234 Eigenvalues --- 0.02237 0.02245 0.02262 0.02264 0.02279 Eigenvalues --- 0.02294 0.02300 0.02303 0.02364 0.02443 Eigenvalues --- 0.02513 0.02632 0.02788 0.03255 0.04336 Eigenvalues --- 0.04710 0.05014 0.05201 0.05464 0.05539 Eigenvalues --- 0.05613 0.05978 0.06740 0.06889 0.07228 Eigenvalues --- 0.07792 0.08451 0.08555 0.09569 0.12741 Eigenvalues --- 0.15067 0.15574 0.15858 0.15965 0.15992 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16014 Eigenvalues --- 0.16020 0.16071 0.16300 0.17364 0.17777 Eigenvalues --- 0.18839 0.19397 0.21237 0.22020 0.22025 Eigenvalues --- 0.22469 0.23037 0.23375 0.23489 0.23739 Eigenvalues --- 0.24108 0.24514 0.24865 0.24984 0.24997 Eigenvalues --- 0.25112 0.25522 0.25754 0.25922 0.27127 Eigenvalues --- 0.28617 0.29491 0.29961 0.30254 0.31257 Eigenvalues --- 0.32850 0.33285 0.34082 0.34588 0.34665 Eigenvalues --- 0.34719 0.34852 0.34961 0.35142 0.35509 Eigenvalues --- 0.35536 0.35572 0.35597 0.35613 0.35686 Eigenvalues --- 0.35865 0.36017 0.36031 0.36312 0.36446 Eigenvalues --- 0.38474 0.40568 0.40708 0.42395 0.42783 Eigenvalues --- 0.43377 0.43878 0.45986 0.46118 0.46780 Eigenvalues --- 0.47107 0.47250 0.47427 0.47734 0.48202 Eigenvalues --- 0.48538 0.48777 0.50346 0.51380 0.51927 Eigenvalues --- 0.52846 0.53424 0.54035 0.55933 0.60176 Eigenvalues --- 0.64513 0.66966 1.30609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.50695140D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.22504 0.77496 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 0.00000 -0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 -0.00000 0.00000 1.84678 R7 2.55584 -0.00000 -0.00000 0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 0.00000 -0.00000 2.53900 R9 2.73850 -0.00000 -0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 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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 0.000023 0.000004 NO Predicted change in Energy=-5.967842D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978058 7.926402 6.673584 2 9 0 -1.989416 10.819168 2.821710 3 9 0 2.367569 9.376286 -0.054894 4 8 0 1.084480 8.418441 4.469834 5 7 0 1.125875 11.197404 5.089308 6 7 0 2.143097 10.918406 5.935866 7 7 0 2.702440 12.622689 4.566928 8 7 0 -0.492323 7.381532 6.489977 9 7 0 3.769277 4.254748 11.990184 10 6 0 3.060290 11.796355 5.583943 11 6 0 1.480562 12.212780 4.284067 12 6 0 -0.101832 10.427944 5.115859 13 6 0 -0.055094 9.191358 4.179645 14 6 0 -1.351174 8.339219 4.373843 15 6 0 -1.368882 7.117871 3.443958 16 6 0 -1.478315 7.879551 5.803317 17 6 0 -2.193848 7.228681 8.034132 18 6 0 -0.874525 7.012761 7.765485 19 6 0 2.985387 4.722562 11.278679 20 6 0 0.121029 6.429869 8.682280 21 6 0 -0.114490 6.371360 10.060183 22 6 0 0.818188 5.810055 10.914167 23 6 0 2.013895 5.301914 10.397291 24 6 0 2.264453 5.361997 9.023826 25 6 0 1.322526 5.922477 8.178017 26 6 0 0.069752 9.649394 2.729936 27 6 0 1.178919 9.295019 1.966151 28 6 0 1.283335 9.734476 0.658319 29 6 0 0.320490 10.524940 0.057868 30 6 0 -0.791308 10.885723 0.808378 31 6 0 -0.893043 10.445742 2.114685 32 1 0 4.018740 11.847708 6.081359 33 1 0 0.825731 12.618004 3.526308 34 1 0 0.912954 7.973628 5.322935 35 1 0 -2.207705 8.974699 4.140636 36 1 0 -2.744115 7.002887 8.934740 37 1 0 -1.027604 6.782097 10.475279 38 1 0 0.628829 5.770802 11.980412 39 1 0 3.191759 4.967858 8.624694 40 1 0 1.511324 5.963705 7.112578 41 1 0 1.953977 8.677619 2.398859 42 1 0 0.440835 10.847486 -0.969071 43 1 0 -1.579814 11.502660 0.394571 44 1 0 -0.929713 11.081082 4.841289 45 1 0 -0.240086 10.104669 6.146835 46 1 0 -0.486707 6.499198 3.616865 47 1 0 -2.259823 6.513975 3.627443 48 1 0 -1.377200 7.427806 2.397704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917565 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647885 4.234222 4.799681 0.000000 5 N 5.481939 3.871705 5.596525 2.847472 0.000000 6 N 5.976835 5.175469 6.190132 3.085409 1.352495 7 N 7.665584 5.320901 5.657959 4.505877 2.188579 8 N 2.551367 5.245456 7.415751 2.764501 4.375079 9 N 9.342046 12.661559 13.163542 9.005562 10.139533 10 C 7.254344 5.838181 6.175199 4.068829 2.084555 11 C 6.630394 4.015144 5.259188 3.819476 1.343580 12 C 4.117876 2.996523 5.825857 2.421320 1.449150 13 C 4.045191 2.869730 4.882091 1.407210 2.499278 14 C 2.847101 2.994430 5.875224 2.438831 3.849270 15 C 3.697790 3.804189 5.594950 2.960217 5.057032 16 C 1.734587 4.218122 7.165868 2.938792 4.277821 17 C 1.718397 6.332671 9.531582 4.986701 5.953428 18 C 2.540047 6.338188 8.789525 4.083498 5.354881 19 C 8.187440 11.551519 12.267384 7.977051 9.148206 20 C 3.984823 7.620118 9.490338 4.756822 6.053804 21 C 4.699705 8.700220 10.839971 6.072896 7.038380 22 C 6.072310 9.922788 11.637821 6.957300 7.940225 23 C 6.758219 10.190977 11.223803 6.761014 7.982485 24 C 6.291561 9.292059 9.927149 5.610083 7.129429 25 C 4.977355 7.977253 8.988978 4.476285 6.115852 26 C 5.273539 2.370014 3.620750 2.360542 3.013032 27 C 6.427558 3.618475 2.346085 2.654380 3.657320 28 C 7.590259 4.070346 1.346305 4.037219 4.668899 29 C 7.835849 3.614009 2.350033 4.948380 5.139674 30 C 6.923879 2.343800 3.605848 4.797116 4.700968 31 C 5.610519 1.356969 4.059852 3.683378 3.672793 32 H 8.042547 6.912391 6.818203 4.792366 3.126617 33 H 6.810675 3.414282 5.070602 4.312021 2.133346 34 H 4.119037 4.772523 5.744945 0.977273 3.239236 35 H 2.847490 2.277999 6.220681 3.355037 4.117420 36 H 2.453657 7.245875 10.610176 6.049572 6.881724 37 H 4.423414 8.706328 11.364047 6.572967 7.289793 38 H 6.768949 10.780679 12.683506 7.976616 8.785350 39 H 7.115227 9.734322 9.769788 5.797414 7.454802 40 H 4.919293 7.364933 7.984454 3.632082 5.624392 41 H 6.569823 4.507258 2.584588 2.261003 3.778040 42 H 8.867454 4.502992 2.590840 5.991345 6.107019 43 H 7.360076 2.554592 4.506142 5.763561 5.427199 44 H 4.183901 2.295706 6.144184 3.359258 2.073761 45 H 3.538192 3.824542 6.766968 2.722164 2.044084 46 H 4.193718 4.642472 5.468669 2.622913 5.180892 47 H 3.433626 4.388280 6.570021 3.939666 5.961082 48 H 4.592875 3.472164 4.882121 3.366741 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445443 6.432290 0.000000 9 N 9.148965 11.236784 7.628257 0.000000 10 C 1.317531 1.358383 5.738695 9.920606 0.000000 11 C 2.200636 1.319478 5.665622 11.311620 2.087734 12 C 2.439810 3.603078 3.364716 10.017494 3.477164 13 C 3.301371 4.419051 2.967200 10.000023 4.296938 14 C 4.615414 5.900608 2.476451 10.045426 5.733859 15 C 5.743489 6.938281 3.180582 10.374783 6.788616 16 C 4.729359 6.442416 1.300655 8.885592 5.999034 17 C 6.068433 8.067866 2.302816 7.749419 7.380585 18 C 5.263802 7.382190 1.381663 6.857085 6.566937 19 C 8.224572 10.370134 6.488163 1.157399 9.081529 20 C 5.637243 7.870884 2.467399 5.383595 6.858434 21 C 6.540819 8.785787 3.729554 4.825826 7.716639 22 C 7.254937 9.499992 4.874468 3.505099 8.323106 23 C 7.173980 9.384081 5.086555 2.591376 8.151136 24 C 6.357980 8.530734 4.254260 3.505678 7.339422 25 C 5.537137 7.735436 2.876109 4.827062 6.652179 26 C 4.023324 4.375621 4.426854 11.337587 4.658123 27 C 4.395869 4.489826 5.188399 11.515013 4.783791 28 C 5.476622 5.062890 6.534336 12.830374 5.627672 29 C 6.166651 5.514151 7.205117 13.913648 6.297659 30 C 5.907871 5.417565 6.682014 13.776848 6.202425 31 C 4.903365 4.866219 5.356598 12.553530 5.430354 32 H 2.098287 2.150987 6.361084 9.624421 1.081058 33 H 3.229561 2.145914 6.159647 12.257477 3.146780 34 H 3.249717 5.038609 1.920252 8.151126 4.392314 35 H 5.092183 6.131808 3.316643 10.936986 6.147898 36 H 6.943297 8.962417 3.345266 7.701447 8.239920 37 H 6.911488 9.106830 4.065524 5.629609 8.110415 38 H 8.082535 10.305725 5.830636 3.487252 9.117791 39 H 6.613510 8.677634 4.894415 3.488349 7.476083 40 H 5.131554 7.227804 2.532285 5.640029 6.225418 41 H 4.191338 4.563364 4.939785 10.716839 4.592952 42 H 7.112024 6.238067 8.277742 14.915931 7.120666 43 H 6.701296 6.082822 7.437762 14.683434 6.967525 44 H 3.265996 3.955296 4.073838 10.944682 4.121077 45 H 2.527101 4.182701 2.756238 9.189194 3.751151 46 H 5.641191 6.969248 3.005547 9.657299 6.671616 47 H 6.641802 7.926100 3.474307 10.554127 7.748227 48 H 6.090597 6.952395 4.187104 11.338880 6.994831 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390889 1.551717 0.000000 14 C 4.799089 2.544448 1.563226 0.000000 15 C 5.897729 3.918833 2.562542 1.535152 0.000000 16 C 5.462595 2.976846 2.526402 1.506936 2.481674 17 C 7.239165 4.809171 4.825291 3.916773 4.665033 18 C 6.686322 4.391019 4.275044 3.672863 4.350980 19 C 10.358208 8.947774 8.922497 8.919794 9.277931 20 C 7.391527 5.362241 5.284937 4.937168 5.489371 21 C 8.368386 6.395496 6.522012 6.142989 6.775338 22 C 9.240772 7.469385 7.586147 7.340207 7.892888 23 C 9.242079 7.658069 7.620211 7.538623 7.942903 24 C 8.367379 6.821681 6.596241 6.599921 6.886156 25 C 7.399712 5.630706 5.345129 5.240330 5.575299 26 C 3.313103 2.515593 1.525463 2.537325 2.998017 27 C 3.738589 3.583923 2.536354 3.621036 3.662674 28 C 4.396241 4.719031 3.806062 4.763664 4.651953 29 C 4.696310 5.076519 4.348396 5.118542 5.091926 30 C 4.359229 4.386266 3.844259 4.417089 4.634284 31 C 3.669146 3.103768 2.557283 3.122678 3.614985 32 H 3.131435 4.463971 5.221957 6.637852 7.638960 33 H 1.080374 2.860666 3.597861 4.874960 5.922379 34 H 4.401345 2.663896 1.930569 2.482077 3.077279 35 H 4.910096 2.738189 2.163838 1.091726 2.153322 36 H 8.162085 5.770314 5.884825 4.952560 5.661552 37 H 8.608967 6.547720 6.810677 6.305303 7.047601 38 H 10.072649 8.327361 8.545170 8.269043 8.869977 39 H 8.617316 7.278201 6.938189 7.076302 7.229248 40 H 6.859472 5.149620 4.633951 4.619267 4.804836 41 H 4.034289 3.830415 2.733403 3.865113 3.816600 42 H 5.526347 6.123469 5.431204 6.168421 6.054744 43 H 4.999834 5.062609 4.689741 5.088638 5.345056 44 H 2.720416 1.089663 2.184900 2.813173 4.225215 45 H 3.297676 1.089281 2.176740 2.737669 4.183382 46 H 6.079500 4.222577 2.784015 2.169331 1.091277 47 H 6.848211 4.710781 3.511999 2.171237 1.091848 48 H 5.883973 4.244498 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933604 3.763194 2.452139 2.418940 25 C 4.161015 3.753899 2.487154 3.717392 1.398328 26 C 3.869693 6.254456 5.761965 10.288615 6.767449 27 C 4.877324 7.243321 6.561830 10.530616 7.377981 28 C 6.126864 8.530676 7.910493 11.866268 8.755303 29 C 6.576015 8.989327 8.553995 12.910301 9.549339 30 C 5.870133 8.219038 7.962920 12.723018 9.093147 31 C 4.531433 6.861590 6.611902 11.479364 7.764592 32 H 6.785366 7.984045 7.082163 8.879620 7.163094 33 H 5.739890 7.647427 7.230508 11.273925 8.085399 34 H 2.440857 4.190197 3.175594 7.094737 3.780944 35 H 2.120347 4.267093 4.331986 9.797986 5.703130 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820246 2.742036 2.723898 4.581619 2.158302 38 H 6.858818 5.066167 4.644152 2.672938 3.401457 39 H 6.184473 5.870677 4.631904 2.673275 3.401496 40 H 3.784517 4.022154 2.686835 4.590174 2.148067 41 H 4.899783 7.145640 6.290696 9.775351 6.920510 42 H 7.639176 10.054599 9.629525 13.928274 10.619142 43 H 6.510895 8.775353 8.659503 13.611561 9.864694 44 H 3.387663 5.160744 5.010509 9.858944 6.122994 45 H 2.569507 3.956056 3.547172 8.105959 4.479178 46 H 2.769338 4.791526 4.198237 8.597398 5.102213 47 H 2.685141 4.464758 4.392179 9.447899 5.588104 48 H 3.436932 5.698761 5.407219 10.257789 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031934 9.070960 9.025996 7.925373 6.718701 27 C 8.702531 9.609480 9.366226 8.152167 7.069791 28 C 10.082634 10.990900 10.725153 9.490147 8.430821 29 C 10.839176 11.846395 11.706891 10.527268 9.387416 30 C 10.316659 11.422778 11.445320 10.360638 9.133109 31 C 8.963128 10.092016 10.174027 9.140595 7.882428 32 H 7.931268 8.369756 8.092842 7.334854 6.839145 33 H 9.088240 10.046328 10.106796 9.216413 8.167943 34 H 5.105332 5.995991 5.839453 4.726919 3.539274 35 H 6.797055 8.065465 8.393866 7.543034 6.170822 36 H 2.929227 4.246290 5.260325 5.271262 4.275217 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263974 9.056678 8.681814 7.414846 6.433367 42 H 11.915893 12.912376 12.744492 11.544443 10.426040 43 H 11.040899 12.199101 12.305218 11.267217 10.007200 44 H 7.076929 8.229140 8.540069 7.772017 6.543512 45 H 5.409959 6.503161 6.798034 6.086274 4.904914 46 H 6.455325 7.445017 7.325344 6.172303 4.940652 47 H 6.782546 7.941411 8.097197 7.135620 5.821583 48 H 7.837352 8.942427 8.944961 7.838029 6.554888 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626644 5.613888 6.430984 7.190912 7.201826 33 H 3.165179 3.687962 4.092615 4.082433 3.605933 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762625 4.037352 4.989103 5.046188 4.094159 36 H 7.308997 8.318972 9.601098 10.029732 9.215619 37 H 8.331622 9.142690 10.508553 11.151174 10.504502 38 H 10.046260 10.630528 12.013696 12.839158 12.369056 39 H 8.149348 8.192194 9.477651 10.607349 10.582095 40 H 5.905080 6.139532 7.478513 8.484803 8.322939 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739794 3.987827 4.920179 4.975281 4.040011 45 H 3.460993 4.488567 5.708036 6.129144 5.423377 46 H 3.319642 3.649080 4.727904 5.433657 5.217469 47 H 4.007903 4.724303 5.633941 5.957157 5.405168 48 H 2.671985 3.194756 3.927421 4.236653 3.850509 31 32 33 34 35 31 C 0.000000 32 H 6.467273 0.000000 33 H 3.108952 4.161364 0.000000 34 H 4.434619 5.022909 4.980534 0.000000 35 H 2.827858 7.126654 4.780460 3.484033 0.000000 36 H 7.860844 8.794900 8.574642 5.230834 5.211450 37 H 9.129071 8.392409 9.261796 5.633131 6.806457 38 H 11.022873 9.122451 10.880939 7.018203 8.931572 39 H 9.437851 7.381381 9.492964 5.012905 8.081817 40 H 7.130818 6.478583 7.590196 2.756929 5.632912 41 H 3.363411 5.279538 4.250966 3.182696 4.521243 42 H 3.383811 7.969342 4.846783 6.933346 6.052371 43 H 2.132492 7.987642 4.103464 6.554138 4.562656 44 H 2.799887 5.158748 2.678225 3.644678 2.561449 45 H 4.098892 4.602181 3.784176 2.559229 3.028728 46 H 4.242271 7.414805 6.258633 2.653991 3.060111 47 H 4.428918 8.595973 6.840324 3.882240 2.514209 48 H 3.069601 7.888030 5.750201 3.754957 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316985 0.000000 38 H 4.708599 2.455996 0.000000 39 H 6.282680 4.951682 4.298159 0.000000 40 H 4.744358 4.292282 4.950941 2.470237 0.000000 41 H 8.221589 8.815407 10.100088 7.352242 5.457144 42 H 11.091001 12.233431 13.910326 11.583520 9.503173 43 H 9.723067 11.144924 13.113505 11.541510 9.239414 44 H 6.056407 7.087503 9.033007 8.286869 6.107779 45 H 4.864527 5.513175 7.319019 6.656138 4.598660 46 H 5.799085 6.885524 8.468996 6.399567 4.061882 47 H 5.351727 6.962982 8.869539 7.555312 5.164350 48 H 6.691924 8.110880 9.929658 8.105685 5.719895 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478589 5.974382 4.513719 0.000000 45 H 4.571401 7.186901 6.069415 1.770147 0.000000 46 H 3.490845 6.387390 6.050842 4.763310 4.411461 47 H 4.893555 6.870284 5.983380 4.909284 4.829053 48 H 3.557917 5.131728 4.545110 4.417892 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299189 0.0724517 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4535281131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000017 -0.000011 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1111 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3124 1509. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000029 0.000000717 0.000000227 2 9 0.000000328 0.000001099 0.000000657 3 9 -0.000000362 0.000000422 -0.000000059 4 8 -0.000000154 -0.000000046 -0.000000074 5 7 0.000000710 -0.000000086 0.000000299 6 7 0.000000756 -0.000000600 0.000000309 7 7 0.000000935 -0.000000511 0.000000439 8 7 -0.000000189 -0.000000047 -0.000000122 9 7 -0.000000451 -0.000002124 -0.000001103 10 6 0.000000915 -0.000000799 0.000000313 11 6 0.000000923 -0.000000044 0.000000497 12 6 0.000000428 0.000000103 0.000000388 13 6 0.000000101 0.000000370 0.000000145 14 6 -0.000000183 0.000000641 0.000000180 15 6 -0.000000583 0.000000834 -0.000000057 16 6 -0.000000259 0.000000484 0.000000026 17 6 -0.000000098 0.000000257 0.000000040 18 6 -0.000000166 -0.000000047 -0.000000110 19 6 -0.000000513 -0.000001696 -0.000001025 20 6 -0.000000218 -0.000000510 -0.000000342 21 6 -0.000000091 -0.000000695 -0.000000300 22 6 -0.000000085 -0.000001112 -0.000000552 23 6 -0.000000360 -0.000001340 -0.000000714 24 6 -0.000000511 -0.000001185 -0.000000707 25 6 -0.000000396 -0.000000763 -0.000000571 26 6 0.000000002 0.000000543 0.000000243 27 6 -0.000000170 0.000000389 0.000000061 28 6 -0.000000158 0.000000578 0.000000115 29 6 -0.000000036 0.000000957 0.000000345 30 6 0.000000146 0.000001118 0.000000542 31 6 0.000000215 0.000000930 0.000000476 32 1 0.000000980 -0.000001113 0.000000195 33 1 0.000000939 0.000000185 0.000000690 34 1 -0.000000149 -0.000000119 -0.000000205 35 1 -0.000000031 0.000000932 0.000000346 36 1 -0.000000033 0.000000246 0.000000063 37 1 0.000000064 -0.000000480 -0.000000162 38 1 -0.000000055 -0.000001213 -0.000000528 39 1 -0.000000653 -0.000001358 -0.000000937 40 1 -0.000000540 -0.000000620 -0.000000583 41 1 -0.000000279 0.000000101 -0.000000144 42 1 -0.000000052 0.000001100 0.000000400 43 1 0.000000273 0.000001410 0.000000724 44 1 0.000000657 0.000000470 0.000000578 45 1 0.000000512 0.000000032 0.000000351 46 1 -0.000000759 0.000000550 -0.000000273 47 1 -0.000000749 0.000001033 -0.000000078 48 1 -0.000000628 0.000001008 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002124 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000039 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 70 DE= -3.37D-11 DEPred=-5.97D-11 R= 5.64D-01 Trust test= 5.64D-01 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00236 0.00269 0.00304 0.00421 0.00537 Eigenvalues --- 0.00848 0.01006 0.01281 0.01572 0.01648 Eigenvalues --- 0.01826 0.01929 0.02059 0.02123 0.02126 Eigenvalues --- 0.02177 0.02187 0.02217 0.02223 0.02234 Eigenvalues --- 0.02238 0.02239 0.02261 0.02264 0.02278 Eigenvalues --- 0.02291 0.02300 0.02308 0.02362 0.02462 Eigenvalues --- 0.02511 0.02611 0.02783 0.03244 0.04334 Eigenvalues --- 0.04681 0.04961 0.05175 0.05455 0.05521 Eigenvalues --- 0.05611 0.05991 0.06735 0.06804 0.07189 Eigenvalues --- 0.07335 0.08321 0.08569 0.09559 0.12719 Eigenvalues --- 0.14799 0.15392 0.15826 0.15962 0.15988 Eigenvalues --- 0.15993 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16019 0.16070 0.16266 0.17293 0.17437 Eigenvalues --- 0.18801 0.19328 0.21253 0.21916 0.22024 Eigenvalues --- 0.22576 0.23041 0.23195 0.23424 0.23717 Eigenvalues --- 0.24112 0.24518 0.24834 0.24985 0.25000 Eigenvalues --- 0.25109 0.25402 0.25749 0.25920 0.26707 Eigenvalues --- 0.28683 0.29492 0.29834 0.30207 0.31098 Eigenvalues --- 0.32790 0.33277 0.34076 0.34565 0.34632 Eigenvalues --- 0.34713 0.34821 0.34942 0.35136 0.35505 Eigenvalues --- 0.35533 0.35570 0.35596 0.35605 0.35692 Eigenvalues --- 0.35860 0.35996 0.36017 0.36302 0.36436 Eigenvalues --- 0.38340 0.40490 0.40632 0.42389 0.42756 Eigenvalues --- 0.43275 0.43622 0.45795 0.46114 0.46777 Eigenvalues --- 0.47075 0.47252 0.47448 0.47735 0.48100 Eigenvalues --- 0.48478 0.48713 0.50090 0.51251 0.51887 Eigenvalues --- 0.52836 0.53150 0.54032 0.55838 0.60051 Eigenvalues --- 0.63930 0.66903 1.30440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.53440804D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.76307 0.23693 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 -0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 -0.00000 -0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 -0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 -0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 0.00000 -0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 0.00000 -0.00000 0.00000 0.00000 2.18717 R16 2.04290 0.00000 -0.00000 0.00000 0.00000 2.04290 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 -0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 -0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 -0.00000 0.00000 -0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 -0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 -0.00000 -0.00000 0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63154 -0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 0.00000 0.00000 -0.00000 0.00000 1.56249 A2 1.86281 0.00000 0.00000 -0.00000 0.00000 1.86281 A3 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11318 -0.00000 -0.00000 0.00000 -0.00000 2.11318 A5 2.25997 -0.00000 0.00000 -0.00000 -0.00000 2.25997 A6 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 0.00000 -0.00000 0.00000 -0.00000 1.96045 A9 2.00639 0.00000 -0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 -0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 0.00000 -0.00000 0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 0.00000 -0.00000 0.00000 0.00000 1.96770 A16 1.89735 -0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 -0.00000 -0.00000 0.00000 0.00000 1.85714 A18 1.92679 -0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 0.00000 -0.00000 0.00000 0.00000 1.91525 A22 1.92452 0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 -0.00000 0.00000 -0.00000 -0.00000 1.86985 A24 1.91186 -0.00000 0.00000 -0.00000 -0.00000 1.91186 A25 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A26 1.92793 0.00000 -0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 0.00000 -0.00000 -0.00000 -0.00000 1.94766 A28 1.93272 -0.00000 -0.00000 -0.00000 -0.00000 1.93272 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90145 -0.00000 0.00000 -0.00000 0.00000 1.90145 A32 1.89019 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92382 0.00000 0.00000 0.00000 0.00000 1.92382 A34 1.92587 0.00000 -0.00000 0.00000 0.00000 1.92587 A35 1.93359 -0.00000 -0.00000 -0.00000 -0.00000 1.93359 A36 1.89594 -0.00000 -0.00000 -0.00000 -0.00000 1.89594 A37 1.89557 -0.00000 -0.00000 -0.00000 -0.00000 1.89557 A38 1.88809 -0.00000 -0.00000 -0.00000 -0.00000 1.88809 A39 1.98330 -0.00000 0.00000 0.00000 0.00000 1.98330 A40 2.14199 0.00000 0.00000 0.00000 0.00000 2.14199 A41 2.15752 -0.00000 -0.00000 -0.00000 -0.00000 2.15752 A42 1.92821 0.00000 -0.00000 0.00000 -0.00000 1.92821 A43 2.10941 0.00000 0.00000 0.00000 0.00000 2.10941 A44 2.24536 -0.00000 -0.00000 -0.00000 -0.00000 2.24536 A45 1.99024 -0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08638 0.00000 -0.00000 0.00000 0.00000 2.08638 A47 2.20649 0.00000 0.00000 -0.00000 -0.00000 2.20649 A48 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A49 2.09402 -0.00000 -0.00000 -0.00000 -0.00000 2.09402 A50 2.07672 -0.00000 0.00000 -0.00000 0.00000 2.07672 A51 2.10757 -0.00000 -0.00000 -0.00000 -0.00000 2.10757 A52 2.09802 -0.00000 -0.00000 -0.00000 -0.00000 2.09802 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08948 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=-4.919971D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978056 7.926408 6.673586 2 9 0 -1.989416 10.819166 2.821710 3 9 0 2.367572 9.376286 -0.054892 4 8 0 1.084481 8.418441 4.469834 5 7 0 1.125872 11.197406 5.089309 6 7 0 2.143095 10.918409 5.935866 7 7 0 2.702432 12.622697 4.566930 8 7 0 -0.492324 7.381528 6.489975 9 7 0 3.769276 4.254741 11.990181 10 6 0 3.060285 11.796362 5.583944 11 6 0 1.480555 12.212784 4.284069 12 6 0 -0.101834 10.427944 5.115860 13 6 0 -0.055093 9.191358 4.179645 14 6 0 -1.351172 8.339217 4.373842 15 6 0 -1.368878 7.117869 3.443958 16 6 0 -1.478314 7.879550 5.803317 17 6 0 -2.193846 7.228688 8.034133 18 6 0 -0.874524 7.012763 7.765485 19 6 0 2.985385 4.722557 11.278677 20 6 0 0.121030 6.429869 8.682279 21 6 0 -0.114486 6.371368 10.060183 22 6 0 0.818192 5.810061 10.914168 23 6 0 2.013894 5.301910 10.397289 24 6 0 2.264448 5.361985 9.023823 25 6 0 1.322522 5.922467 8.178015 26 6 0 0.069754 9.649394 2.729937 27 6 0 1.178921 9.295019 1.966152 28 6 0 1.283337 9.734476 0.658320 29 6 0 0.320492 10.524939 0.057868 30 6 0 -0.791306 10.885722 0.808378 31 6 0 -0.893042 10.445742 2.114685 32 1 0 4.018736 11.847717 6.081359 33 1 0 0.825723 12.618009 3.526311 34 1 0 0.912954 7.973626 5.322934 35 1 0 -2.207704 8.974696 4.140633 36 1 0 -2.744112 7.002897 8.934743 37 1 0 -1.027595 6.782113 10.475281 38 1 0 0.628837 5.770815 11.980413 39 1 0 3.191750 4.967838 8.624690 40 1 0 1.511316 5.963689 7.112575 41 1 0 1.953978 8.677620 2.398860 42 1 0 0.440837 10.847485 -0.969070 43 1 0 -1.579812 11.502658 0.394570 44 1 0 -0.929716 11.081080 4.841289 45 1 0 -0.240087 10.104668 6.146836 46 1 0 -0.486703 6.499196 3.616867 47 1 0 -2.259818 6.513972 3.627441 48 1 0 -1.377194 7.427803 2.397704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917561 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647884 4.234222 4.799681 0.000000 5 N 5.481932 3.871703 5.596525 2.847473 0.000000 6 N 5.976830 5.175467 6.190130 3.085410 1.352495 7 N 7.665577 5.320898 5.657964 4.505881 2.188579 8 N 2.551367 5.245456 7.415750 2.764502 4.375082 9 N 9.342045 12.661559 13.163540 9.005561 10.139537 10 C 7.254339 5.838179 6.175199 4.068832 2.084555 11 C 6.630387 4.015141 5.259192 3.819480 1.343580 12 C 4.117869 2.996522 5.825858 2.421320 1.449150 13 C 4.045188 2.869730 4.882091 1.407210 2.499279 14 C 2.847101 2.994431 5.875224 2.438831 3.849270 15 C 3.697795 3.804190 5.594950 2.960216 5.057032 16 C 1.734587 4.218121 7.165868 2.938792 4.277821 17 C 1.718397 6.332669 9.531581 4.986699 5.953423 18 C 2.540047 6.338186 8.789524 4.083497 5.354880 19 C 8.187440 11.551519 12.267382 7.977050 9.148210 20 C 3.984823 7.620117 9.490337 4.756822 6.053805 21 C 4.699705 8.700217 10.839967 6.072893 7.038375 22 C 6.072311 9.922785 11.637818 6.957297 7.940222 23 C 6.758219 10.190977 11.223802 6.761013 7.982488 24 C 6.291561 9.292061 9.927151 5.610086 7.129439 25 C 4.977355 7.977255 8.988980 4.476288 6.115861 26 C 5.273537 2.370014 3.620750 2.360542 3.013032 27 C 6.427557 3.618475 2.346085 2.654380 3.657321 28 C 7.590257 4.070346 1.346305 4.037219 4.668899 29 C 7.835847 3.614009 2.350033 4.948379 5.139673 30 C 6.923877 2.343800 3.605848 4.797115 4.700966 31 C 5.610517 1.356969 4.059853 3.683378 3.672791 32 H 8.042543 6.912388 6.818203 4.792368 3.126616 33 H 6.810667 3.414279 5.070609 4.312025 2.133346 34 H 4.119036 4.772523 5.744944 0.977272 3.239239 35 H 2.847490 2.277999 6.220680 3.355038 4.117420 36 H 2.453657 7.245871 10.610175 6.049570 6.881718 37 H 4.423415 8.706323 11.364041 6.572962 7.289782 38 H 6.768950 10.780675 12.683501 7.976611 8.785343 39 H 7.115227 9.734326 9.769791 5.797419 7.454816 40 H 4.919293 7.364937 7.984458 3.632089 5.624408 41 H 6.569822 4.507258 2.584588 2.261003 3.778041 42 H 8.867452 4.502992 2.590841 5.991345 6.107018 43 H 7.360074 2.554592 4.506142 5.763561 5.427198 44 H 4.183893 2.295705 6.144186 3.359258 2.073761 45 H 3.538186 3.824542 6.766968 2.722164 2.044085 46 H 4.193722 4.642474 5.468669 2.622913 5.180893 47 H 3.433633 4.388281 6.570020 3.939666 5.961082 48 H 4.592879 3.472167 4.882119 3.366739 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445447 6.432295 0.000000 9 N 9.148971 11.236792 7.628256 0.000000 10 C 1.317531 1.358384 5.738700 9.920614 0.000000 11 C 2.200636 1.319478 5.665625 11.311625 2.087734 12 C 2.439810 3.603078 3.364717 10.017495 3.477164 13 C 3.301371 4.419052 2.967200 10.000023 4.296939 14 C 4.615415 5.900609 2.476451 10.045425 5.733860 15 C 5.743489 6.938282 3.180579 10.374779 6.788617 16 C 4.729360 6.442416 1.300655 8.885591 5.999035 17 C 6.068429 8.067861 2.302816 7.749419 7.380581 18 C 5.263802 7.382190 1.381662 6.857085 6.566938 19 C 8.224577 10.370141 6.488163 1.157399 9.081537 20 C 5.637246 7.870887 2.467399 5.383595 6.858437 21 C 6.540815 8.785782 3.729554 4.825826 7.716635 22 C 7.254935 9.499989 4.874468 3.505099 8.323104 23 C 7.173985 9.384087 5.086555 2.591376 8.151143 24 C 6.357992 8.530748 4.254260 3.505678 7.339437 25 C 5.537149 7.735449 2.876109 4.827062 6.652193 26 C 4.023323 4.375622 4.426853 11.337586 4.658123 27 C 4.395868 4.489830 5.188399 11.515012 4.783792 28 C 5.476621 5.062893 6.534335 12.830373 5.627672 29 C 6.166649 5.514151 7.205116 13.913647 6.297658 30 C 5.907868 5.417564 6.682014 13.776848 6.202423 31 C 4.903363 4.866217 5.356598 12.553530 5.430352 32 H 2.098287 2.150987 6.361090 9.624432 1.081058 33 H 3.229561 2.145914 6.159649 12.257481 3.146781 34 H 3.249720 5.038614 1.920253 8.151126 4.392319 35 H 5.092184 6.131808 3.316643 10.936986 6.147898 36 H 6.943291 8.962409 3.345265 7.701446 8.239914 37 H 6.911477 9.106818 4.065523 5.629609 8.110403 38 H 8.082528 10.305718 5.830635 3.487252 9.117784 39 H 6.613528 8.677656 4.894416 3.488349 7.476106 40 H 5.131573 7.227825 2.532286 5.640029 6.225439 41 H 4.191338 4.563370 4.939784 10.716837 4.592954 42 H 7.112022 6.238067 8.277741 14.915930 7.120665 43 H 6.701294 6.082819 7.437762 14.683434 6.967522 44 H 3.265996 3.955295 4.073838 10.944683 4.121077 45 H 2.527101 4.182701 2.756240 9.189195 3.751151 46 H 5.641191 6.969251 3.005543 9.657293 6.671617 47 H 6.641802 7.926101 3.474305 10.554123 7.748229 48 H 6.090596 6.952396 4.187102 11.338875 6.994831 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390891 1.551717 0.000000 14 C 4.799090 2.544448 1.563226 0.000000 15 C 5.897730 3.918833 2.562542 1.535151 0.000000 16 C 5.462594 2.976845 2.526401 1.506936 2.481674 17 C 7.239159 4.809166 4.825289 3.916773 4.665036 18 C 6.686321 4.391017 4.275043 3.672862 4.350980 19 C 10.358213 8.947775 8.922496 8.919793 9.277928 20 C 7.391528 5.362240 5.284937 4.937168 5.489369 21 C 8.368381 6.395491 6.522009 6.142988 6.775337 22 C 9.240768 7.469381 7.586144 7.340206 7.892887 23 C 9.242083 7.658069 7.620211 7.538622 7.942900 24 C 8.367390 6.821687 6.596244 6.599920 6.886151 25 C 7.399722 5.630711 5.345132 5.240330 5.575295 26 C 3.313104 2.515593 1.525463 2.537325 2.998017 27 C 3.738592 3.583923 2.536354 3.621036 3.662673 28 C 4.396244 4.719031 3.806062 4.763664 4.651953 29 C 4.696311 5.076519 4.348396 5.118542 5.091926 30 C 4.359228 4.386266 3.844258 4.417088 4.634285 31 C 3.669145 3.103768 2.557283 3.122678 3.614986 32 H 3.131435 4.463971 5.221958 6.637853 7.638961 33 H 1.080374 2.860666 3.597863 4.874960 5.922381 34 H 4.401350 2.663898 1.930569 2.482076 3.077276 35 H 4.910096 2.738190 2.163839 1.091726 2.153322 36 H 8.162077 5.770307 5.884822 4.952560 5.661555 37 H 8.608956 6.547711 6.810672 6.305302 7.047603 38 H 10.072642 8.327354 8.545166 8.269042 8.869976 39 H 8.617333 7.278210 6.938194 7.076302 7.229242 40 H 6.859489 5.149630 4.633957 4.619267 4.804830 41 H 4.034294 3.830415 2.733403 3.865112 3.816599 42 H 5.526348 6.123469 5.431204 6.168421 6.054744 43 H 4.999833 5.062608 4.689741 5.088638 5.345057 44 H 2.720415 1.089663 2.184899 2.813173 4.225215 45 H 3.297676 1.089281 2.176740 2.737669 4.183382 46 H 6.079502 4.222577 2.784015 2.169331 1.091277 47 H 6.848212 4.710781 3.511999 2.171237 1.091848 48 H 5.883974 4.244498 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973066 4.402212 3.771734 2.451991 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933604 3.763194 2.452139 2.418940 25 C 4.161016 3.753899 2.487154 3.717392 1.398328 26 C 3.869693 6.254455 5.761964 10.288614 6.767448 27 C 4.877323 7.243320 6.561829 10.530615 7.377980 28 C 6.126864 8.530674 7.910492 11.866267 8.755302 29 C 6.576014 8.989326 8.553994 12.910300 9.549338 30 C 5.870133 8.219036 7.962919 12.723017 9.093146 31 C 4.531433 6.861588 6.611900 11.479363 7.764591 32 H 6.785367 7.984042 7.082164 8.879630 7.163098 33 H 5.739889 7.647420 7.230506 11.273929 8.085399 34 H 2.440857 4.190196 3.175593 7.094737 3.780943 35 H 2.120347 4.267093 4.331986 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820246 2.742038 2.723899 4.581619 2.158302 38 H 6.858817 5.066168 4.644152 2.672938 3.401457 39 H 6.184474 5.870676 4.631904 2.673274 3.401496 40 H 3.784517 4.022153 2.686834 4.590174 2.148067 41 H 4.899783 7.145639 6.290695 9.775350 6.920509 42 H 7.639175 10.054597 9.629524 13.928273 10.619141 43 H 6.510894 8.775351 8.659502 13.611560 9.864693 44 H 3.387661 5.160737 5.010506 9.858945 6.122992 45 H 2.569506 3.956050 3.547170 8.105960 4.479177 46 H 2.769338 4.791527 4.198236 8.597393 5.102210 47 H 2.685142 4.464763 4.392179 9.447896 5.588104 48 H 3.436932 5.698764 5.407219 10.257784 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031931 9.070957 9.025995 7.925375 6.718703 27 C 8.702527 9.609476 9.366225 8.152168 7.069793 28 C 10.082631 10.990897 10.725152 9.490148 8.430823 29 C 10.839173 11.846392 11.706890 10.527270 9.387417 30 C 10.316655 11.422775 11.445319 10.360639 9.133111 31 C 8.963125 10.092014 10.174026 9.140597 7.882430 32 H 7.931264 8.369755 8.092850 7.334872 6.839161 33 H 9.088234 10.046324 10.106799 9.216423 8.167952 34 H 5.105330 5.995989 5.839453 4.726921 3.539277 35 H 6.797055 8.065465 8.393867 7.543035 6.170823 36 H 2.929228 4.246291 5.260325 5.271262 4.275216 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263971 9.056675 8.681813 7.414847 6.433369 42 H 11.915890 12.912373 12.744491 11.544444 10.426042 43 H 11.040896 12.199099 12.305218 11.267218 10.007202 44 H 7.076923 8.229135 8.540069 7.772022 6.543516 45 H 5.409953 6.503157 6.798034 6.086279 4.904920 46 H 6.455324 7.445015 7.325340 6.172297 4.940646 47 H 6.782548 7.941412 8.097195 7.135615 5.821577 48 H 7.837352 8.942425 8.944958 7.838024 6.554884 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626643 5.613888 6.430983 7.190910 7.201824 33 H 3.165182 3.687967 4.092620 4.082437 3.605933 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762624 4.037351 4.989102 5.046186 4.094158 36 H 7.308995 8.318970 9.601096 10.029730 9.215616 37 H 8.331616 9.142685 10.508548 11.151169 10.504497 38 H 10.046256 10.630524 12.013692 12.839153 12.369052 39 H 8.149352 8.192198 9.477654 10.607352 10.582099 40 H 5.905085 6.139537 7.478517 8.484807 8.322943 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739794 3.987828 4.920180 4.975282 4.040011 45 H 3.460993 4.488567 5.708036 6.129144 5.423377 46 H 3.319643 3.649081 4.727905 5.433658 5.217471 47 H 4.007903 4.724302 5.633940 5.957156 5.405168 48 H 2.671985 3.194755 3.927420 4.236652 3.850510 31 32 33 34 35 31 C 0.000000 32 H 6.467271 0.000000 33 H 3.108952 4.161364 0.000000 34 H 4.434619 5.022914 4.980538 0.000000 35 H 2.827857 7.126655 4.780459 3.484033 0.000000 36 H 7.860841 8.794895 8.574633 5.230833 5.211450 37 H 9.129066 8.392398 9.261784 5.633126 6.806456 38 H 11.022869 9.122444 10.880932 7.018199 8.931572 39 H 9.437855 7.381407 9.492980 5.012909 8.081818 40 H 7.130823 6.478607 7.590211 2.756936 5.632913 41 H 3.363411 5.279539 4.250973 3.182695 4.521242 42 H 3.383811 7.969340 4.846786 6.933346 6.052369 43 H 2.132492 7.987639 4.103462 6.554138 4.562655 44 H 2.799887 5.158748 2.678224 3.644679 2.561449 45 H 4.098893 4.602181 3.784175 2.559230 3.028730 46 H 4.242273 7.414807 6.258636 2.653987 3.060111 47 H 4.428918 8.595975 6.840325 3.882238 2.514209 48 H 3.069602 7.888030 5.750203 3.754954 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316988 0.000000 38 H 4.708600 2.455996 0.000000 39 H 6.282679 4.951682 4.298159 0.000000 40 H 4.744356 4.292281 4.950941 2.470237 0.000000 41 H 8.221588 8.815401 10.100083 7.352245 5.457149 42 H 11.091000 12.233426 13.910322 11.583523 9.503177 43 H 9.723065 11.144919 13.113501 11.541514 9.239417 44 H 6.056399 7.087493 9.033000 8.286877 6.107787 45 H 4.864519 5.513164 7.319012 6.656146 4.598670 46 H 5.799087 6.885524 8.468994 6.399559 4.061873 47 H 5.351733 6.962987 8.869541 7.555304 5.164341 48 H 6.691927 8.110881 9.929657 8.105679 5.719889 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478590 5.974383 4.513719 0.000000 45 H 4.571401 7.186901 6.069415 1.770147 0.000000 46 H 3.490844 6.387391 6.050844 4.763310 4.411461 47 H 4.893553 6.870283 5.983381 4.909284 4.829054 48 H 3.557914 5.131728 4.545112 4.417893 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299189 0.0724517 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4535682874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000000 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3133 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3124 1509. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000027 0.000000645 0.000000238 2 9 0.000000313 0.000001131 0.000000669 3 9 -0.000000341 0.000000411 -0.000000077 4 8 -0.000000145 -0.000000050 -0.000000068 5 7 0.000000607 -0.000000043 0.000000293 6 7 0.000000843 -0.000000596 0.000000414 7 7 0.000000942 -0.000000571 0.000000398 8 7 -0.000000133 0.000000169 -0.000000181 9 7 -0.000000380 -0.000002150 -0.000001025 10 6 0.000000933 -0.000000778 0.000000291 11 6 0.000000939 -0.000000038 0.000000458 12 6 0.000000392 0.000000118 0.000000360 13 6 0.000000077 0.000000304 0.000000136 14 6 -0.000000136 0.000000677 0.000000173 15 6 -0.000000630 0.000000798 -0.000000089 16 6 -0.000000217 0.000000477 0.000000026 17 6 -0.000000089 0.000000229 0.000000013 18 6 -0.000000270 -0.000000150 0.000000055 19 6 -0.000000717 -0.000001577 -0.000001237 20 6 -0.000000233 -0.000000494 -0.000000416 21 6 -0.000000088 -0.000000745 -0.000000240 22 6 -0.000000031 -0.000001207 -0.000000606 23 6 -0.000000279 -0.000001378 -0.000000644 24 6 -0.000000492 -0.000001117 -0.000000579 25 6 -0.000000356 -0.000000745 -0.000000553 26 6 0.000000023 0.000000574 0.000000208 27 6 -0.000000189 0.000000395 0.000000072 28 6 -0.000000217 0.000000594 0.000000117 29 6 -0.000000013 0.000000954 0.000000357 30 6 0.000000134 0.000001130 0.000000548 31 6 0.000000255 0.000000871 0.000000426 32 1 0.000000971 -0.000001135 0.000000188 33 1 0.000000961 0.000000179 0.000000721 34 1 -0.000000146 -0.000000098 -0.000000176 35 1 -0.000000006 0.000000924 0.000000369 36 1 -0.000000049 0.000000216 0.000000060 37 1 0.000000011 -0.000000535 -0.000000168 38 1 -0.000000099 -0.000001255 -0.000000562 39 1 -0.000000644 -0.000001291 -0.000000946 40 1 -0.000000508 -0.000000579 -0.000000601 41 1 -0.000000291 0.000000103 -0.000000148 42 1 -0.000000048 0.000001104 0.000000398 43 1 0.000000276 0.000001422 0.000000726 44 1 0.000000643 0.000000466 0.000000598 45 1 0.000000522 0.000000036 0.000000347 46 1 -0.000000751 0.000000560 -0.000000269 47 1 -0.000000743 0.000001040 -0.000000074 48 1 -0.000000631 0.000001004 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002150 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000084 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 71 DE= 5.09D-11 DEPred=-4.92D-12 R=-1.04D+01 Trust test=-1.04D+01 RLast= 1.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00153 0.00261 0.00298 0.00427 0.00578 Eigenvalues --- 0.00846 0.00996 0.01327 0.01580 0.01648 Eigenvalues --- 0.01825 0.01923 0.02039 0.02121 0.02125 Eigenvalues --- 0.02176 0.02187 0.02218 0.02223 0.02234 Eigenvalues --- 0.02237 0.02237 0.02260 0.02264 0.02278 Eigenvalues --- 0.02295 0.02300 0.02303 0.02358 0.02465 Eigenvalues --- 0.02510 0.02611 0.02780 0.03257 0.04351 Eigenvalues --- 0.04701 0.04999 0.05179 0.05476 0.05529 Eigenvalues --- 0.05608 0.05979 0.06740 0.06866 0.07263 Eigenvalues --- 0.07639 0.08375 0.08550 0.09560 0.12755 Eigenvalues --- 0.14915 0.15437 0.15846 0.15963 0.15992 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16021 0.16069 0.16245 0.17349 0.17510 Eigenvalues --- 0.18803 0.19389 0.21176 0.21960 0.22024 Eigenvalues --- 0.22466 0.23037 0.23351 0.23446 0.23710 Eigenvalues --- 0.24101 0.24537 0.24875 0.24986 0.24997 Eigenvalues --- 0.25119 0.25525 0.25732 0.25900 0.27152 Eigenvalues --- 0.28630 0.29454 0.30050 0.30244 0.31497 Eigenvalues --- 0.32814 0.33363 0.34042 0.34586 0.34641 Eigenvalues --- 0.34721 0.34877 0.34966 0.35139 0.35513 Eigenvalues --- 0.35534 0.35573 0.35599 0.35607 0.35704 Eigenvalues --- 0.35861 0.36008 0.36031 0.36296 0.36465 Eigenvalues --- 0.38474 0.40456 0.40661 0.42432 0.42777 Eigenvalues --- 0.43358 0.43765 0.46009 0.46125 0.46736 Eigenvalues --- 0.47062 0.47249 0.47433 0.47758 0.48141 Eigenvalues --- 0.48546 0.48778 0.49762 0.51293 0.51905 Eigenvalues --- 0.52855 0.53254 0.54024 0.55994 0.60154 Eigenvalues --- 0.64349 0.66939 1.30535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.52305318D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36723 0.63277 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 -0.00000 0.00000 -0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 -0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 -0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 -0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 -0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 0.00000 2.05916 R20 2.05844 0.00000 -0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 -0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 -0.00000 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2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 0.00000 -0.00000 0.00000 0.00000 1.56249 A2 1.86281 0.00000 -0.00000 0.00000 -0.00000 1.86281 A3 1.90973 -0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11318 -0.00000 0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 0.00000 0.00000 -0.00000 0.00000 2.25997 A6 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 0.00000 -0.00000 0.00000 0.00000 1.78797 A8 1.96045 0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 -0.00000 -0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 -0.00000 -0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 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 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.254148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978056 7.926409 6.673588 2 9 0 -1.989418 10.819163 2.821706 3 9 0 2.367573 9.376285 -0.054890 4 8 0 1.084481 8.418446 4.469837 5 7 0 1.125872 11.197410 5.089306 6 7 0 2.143093 10.918417 5.935868 7 7 0 2.702437 12.622693 4.566921 8 7 0 -0.492322 7.381534 6.489979 9 7 0 3.769273 4.254730 11.990179 10 6 0 3.060286 11.796365 5.583942 11 6 0 1.480560 12.212782 4.284060 12 6 0 -0.101834 10.427949 5.115858 13 6 0 -0.055094 9.191361 4.179646 14 6 0 -1.351172 8.339221 4.373845 15 6 0 -1.368879 7.117871 3.443963 16 6 0 -1.478313 7.879555 5.803320 17 6 0 -2.193846 7.228688 8.034136 18 6 0 -0.874523 7.012765 7.765488 19 6 0 2.985384 4.722549 11.278675 20 6 0 0.121030 6.429869 8.682281 21 6 0 -0.114490 6.371356 10.060184 22 6 0 0.818187 5.810047 10.914167 23 6 0 2.013893 5.301906 10.397289 24 6 0 2.264452 5.361992 9.023825 25 6 0 1.322526 5.922477 8.178018 26 6 0 0.069753 9.649394 2.729937 27 6 0 1.178921 9.295020 1.966153 28 6 0 1.283337 9.734475 0.658320 29 6 0 0.320491 10.524934 0.057866 30 6 0 -0.791308 10.885717 0.808375 31 6 0 -0.893044 10.445739 2.114683 32 1 0 4.018735 11.847720 6.081359 33 1 0 0.825730 12.618003 3.526298 34 1 0 0.912955 7.973633 5.322938 35 1 0 -2.207704 8.974700 4.140637 36 1 0 -2.744112 7.002895 8.934744 37 1 0 -1.027603 6.782094 10.475282 38 1 0 0.628828 5.770791 11.980412 39 1 0 3.191757 4.967853 8.624691 40 1 0 1.511324 5.963708 7.112578 41 1 0 1.953980 8.677623 2.398863 42 1 0 0.440836 10.847478 -0.969073 43 1 0 -1.579816 11.502650 0.394565 44 1 0 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6.332672 9.531582 4.986700 5.953428 18 C 2.540047 6.338189 8.789524 4.083498 5.354884 19 C 8.187439 11.551524 12.267382 7.977053 9.148218 20 C 3.984823 7.620121 9.490337 4.756823 6.053810 21 C 4.699705 8.700225 10.839970 6.072898 7.038388 22 C 6.072311 9.922793 11.637821 6.957302 7.940236 23 C 6.758219 10.190982 11.223802 6.761015 7.982496 24 C 6.291561 9.292061 9.927147 5.610084 7.129439 25 C 4.977355 7.977254 8.988976 4.476285 6.115858 26 C 5.273538 2.370014 3.620750 2.360542 3.013032 27 C 6.427558 3.618475 2.346085 2.654380 3.657319 28 C 7.590259 4.070346 1.346305 4.037219 4.668899 29 C 7.835849 3.614009 2.350033 4.948379 5.139674 30 C 6.923879 2.343800 3.605848 4.797115 4.700969 31 C 5.610519 1.356969 4.059852 3.683378 3.672794 32 H 8.042544 6.912393 6.818203 4.792367 3.126616 33 H 6.810674 3.414284 5.070594 4.312018 2.133346 34 H 4.119036 4.772523 5.744944 0.977272 3.239237 35 H 2.847490 2.277998 6.220682 3.355037 4.117419 36 H 2.453657 7.245875 10.610176 6.049571 6.881724 37 H 4.423415 8.706333 11.364047 6.572968 7.289801 38 H 6.768949 10.780685 12.683506 7.976618 8.785362 39 H 7.115227 9.734323 9.769785 5.797415 7.454811 40 H 4.919293 7.364932 7.984450 3.632081 5.624396 41 H 6.569823 4.507258 2.584588 2.261003 3.778038 42 H 8.867454 4.502992 2.590840 5.991345 6.107019 43 H 7.360075 2.554592 4.506142 5.763561 5.427201 44 H 4.183899 2.295708 6.144184 3.359258 2.073762 45 H 3.538189 3.824543 6.766967 2.722164 2.044084 46 H 4.193720 4.642469 5.468669 2.622914 5.180892 47 H 3.433629 4.388278 6.570022 3.939666 5.961082 48 H 4.592876 3.472161 4.882123 3.366742 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445447 6.432293 0.000000 9 N 9.148982 11.236801 7.628256 0.000000 10 C 1.317531 1.358383 5.738699 9.920624 0.000000 11 C 2.200636 1.319478 5.665625 11.311634 2.087734 12 C 2.439810 3.603078 3.364719 10.017504 3.477164 13 C 3.301372 4.419050 2.967201 10.000026 4.296939 14 C 4.615415 5.900607 2.476451 10.045425 5.733859 15 C 5.743491 6.938279 3.180579 10.374777 6.788617 16 C 4.729359 6.442416 1.300655 8.885591 5.999034 17 C 6.068432 8.067866 2.302816 7.749418 7.380584 18 C 5.263804 7.382193 1.381663 6.857085 6.566940 19 C 8.224587 10.370149 6.488163 1.157399 9.081546 20 C 5.637250 7.870891 2.467399 5.383595 6.858440 21 C 6.540827 8.785797 3.729555 4.825826 7.716648 22 C 7.254949 9.500004 4.874469 3.505099 8.323119 23 C 7.173993 9.384094 5.086555 2.591376 8.151150 24 C 6.357992 8.530744 4.254260 3.505677 7.339434 25 C 5.537145 7.735442 2.876108 4.827061 6.652187 26 C 4.023326 4.375620 4.426854 11.337589 4.658124 27 C 4.395870 4.489822 5.188399 11.515013 4.783791 28 C 5.476624 5.062886 6.534336 12.830374 5.627672 29 C 6.166653 5.514149 7.205117 13.913649 6.297660 30 C 5.907873 5.417566 6.682014 13.776851 6.202427 31 C 4.903367 4.866219 5.356598 12.553534 5.430356 32 H 2.098286 2.150987 6.361088 9.624442 1.081058 33 H 3.229561 2.145914 6.159649 12.257490 3.146780 34 H 3.249719 5.038608 1.920253 8.151128 4.392315 35 H 5.092183 6.131807 3.316643 10.936987 6.147897 36 H 6.943295 8.962416 3.345266 7.701446 8.239919 37 H 6.911495 9.106839 4.065525 5.629609 8.110422 38 H 8.082547 10.305739 5.830637 3.487252 9.117804 39 H 6.613522 8.677644 4.894415 3.488348 7.476096 40 H 5.131561 7.227808 2.532284 5.640029 6.225423 41 H 4.191338 4.563359 4.939785 10.716838 4.592950 42 H 7.112026 6.238066 8.277742 14.915932 7.120668 43 H 6.701299 6.082824 7.437762 14.683438 6.967528 44 H 3.265995 3.955296 4.073841 10.944692 4.121077 45 H 2.527100 4.182702 2.756242 9.189206 3.751150 46 H 5.641193 6.969245 3.005545 9.657291 6.671616 47 H 6.641803 7.926099 3.474303 10.554118 7.748227 48 H 6.090599 6.952394 4.187103 11.338874 6.994832 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390888 1.551717 0.000000 14 C 4.799088 2.544448 1.563226 0.000000 15 C 5.897727 3.918833 2.562542 1.535152 0.000000 16 C 5.462595 2.976846 2.526402 1.506936 2.481674 17 C 7.239166 4.809172 4.825291 3.916773 4.665034 18 C 6.686325 4.391022 4.275045 3.672863 4.350979 19 C 10.358221 8.947783 8.922500 8.919794 9.277926 20 C 7.391532 5.362246 5.284939 4.937168 5.489368 21 C 8.368395 6.395503 6.522015 6.142990 6.775335 22 C 9.240783 7.469394 7.586150 7.340208 7.892884 23 C 9.242090 7.658077 7.620214 7.538623 7.942899 24 C 8.367388 6.821688 6.596243 6.599920 6.886150 25 C 7.399717 5.630711 5.345130 5.240329 5.575295 26 C 3.313100 2.515593 1.525463 2.537325 2.998017 27 C 3.738584 3.583923 2.536354 3.621037 3.662675 28 C 4.396237 4.719031 3.806062 4.763665 4.651953 29 C 4.696308 5.076519 4.348396 5.118542 5.091925 30 C 4.359229 4.386267 3.844259 4.417088 4.634282 31 C 3.669146 3.103769 2.557283 3.122677 3.614984 32 H 3.131436 4.463971 5.221957 6.637852 7.638961 33 H 1.080374 2.860666 3.597859 4.874958 5.922376 34 H 4.401344 2.663897 1.930569 2.482077 3.077279 35 H 4.910095 2.738189 2.163838 1.091726 2.153322 36 H 8.162085 5.770314 5.884825 4.952560 5.661552 37 H 8.608977 6.547727 6.810680 6.305305 7.047600 38 H 10.072662 8.327370 8.545174 8.269044 8.869973 39 H 8.617324 7.278207 6.938190 7.076300 7.229242 40 H 6.859474 5.149623 4.633951 4.619265 4.804831 41 H 4.034283 3.830414 2.733403 3.865113 3.816602 42 H 5.526345 6.123469 5.431204 6.168421 6.054743 43 H 4.999836 5.062610 4.689741 5.088637 5.345054 44 H 2.720417 1.089663 2.184900 2.813173 4.225215 45 H 3.297677 1.089281 2.176740 2.737669 4.183382 46 H 6.079497 4.222577 2.784014 2.169331 1.091277 47 H 6.848210 4.710781 3.511999 2.171237 1.091848 48 H 5.883971 4.244498 2.834325 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717581 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451991 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933605 3.763194 2.452139 2.418940 25 C 4.161015 3.753899 2.487154 3.717392 1.398328 26 C 3.869693 6.254456 5.761966 10.288617 6.767450 27 C 4.877324 7.243321 6.561830 10.530616 7.377981 28 C 6.126864 8.530676 7.910493 11.866268 8.755303 29 C 6.576015 8.989327 8.553995 12.910302 9.549339 30 C 5.870133 8.219038 7.962921 12.723020 9.093148 31 C 4.531433 6.861591 6.611902 11.479367 7.764593 32 H 6.785366 7.984044 7.082165 8.879639 7.163101 33 H 5.739890 7.647428 7.230511 11.273937 8.085404 34 H 2.440857 4.190197 3.175594 7.094739 3.780944 35 H 2.120347 4.267093 4.331986 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820247 2.742036 2.723899 4.581618 2.158303 38 H 6.858818 5.066167 4.644152 2.672938 3.401457 39 H 6.184473 5.870677 4.631904 2.673274 3.401496 40 H 3.784516 4.022155 2.686835 4.590174 2.148067 41 H 4.899783 7.145640 6.290695 9.775350 6.920509 42 H 7.639176 10.054599 9.629525 13.928274 10.619142 43 H 6.510895 8.775353 8.659504 13.611564 9.864696 44 H 3.387664 5.160744 5.010512 9.858954 6.123000 45 H 2.569507 3.956056 3.547176 8.105970 4.479185 46 H 2.769338 4.791526 4.198236 8.597391 5.102209 47 H 2.685140 4.464758 4.392176 9.447890 5.588099 48 H 3.436932 5.698761 5.407218 10.257783 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031936 9.070963 9.025998 7.925373 6.718700 27 C 8.702531 9.609481 9.366227 8.152166 7.069790 28 C 10.082635 10.990901 10.725153 9.490145 8.430819 29 C 10.839178 11.846397 11.706892 10.527268 9.387414 30 C 10.316662 11.422781 11.445322 10.360638 9.133109 31 C 8.963131 10.092020 10.174030 9.140596 7.882428 32 H 7.931277 8.369769 8.092857 7.334868 6.839154 33 H 9.088249 10.046339 10.106806 9.216420 8.167947 34 H 5.105334 5.995992 5.839455 4.726920 3.539275 35 H 6.797057 8.065467 8.393867 7.543034 6.170821 36 H 2.929227 4.246289 5.260325 5.271263 4.275218 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403496 3.868129 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263974 9.056678 8.681813 7.414844 6.433365 42 H 11.915895 12.912378 12.744492 11.544441 10.426038 43 H 11.040903 12.199105 12.305221 11.267217 10.007200 44 H 7.076937 8.229149 8.540078 7.772024 6.543517 45 H 5.409967 6.503171 6.798044 6.086282 4.904921 46 H 6.455322 7.445012 7.325338 6.172297 4.940646 47 H 6.782541 7.941404 8.097189 7.135613 5.821576 48 H 7.837350 8.942423 8.944957 7.838024 6.554884 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626645 5.613888 6.430985 7.190914 7.201829 33 H 3.165175 3.687955 4.092608 4.082428 3.605931 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762625 4.037353 4.989104 5.046188 4.094158 36 H 7.308997 8.318972 9.601098 10.029732 9.215619 37 H 8.331625 9.142692 10.508555 11.151177 10.504506 38 H 10.046264 10.630530 12.013698 12.839160 12.369061 39 H 8.149348 8.192192 9.477649 10.607347 10.582095 40 H 5.905079 6.139529 7.478510 8.484800 8.322936 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739794 3.987827 4.920179 4.975281 4.040012 45 H 3.460993 4.488566 5.708035 6.129144 5.423378 46 H 3.319641 3.649080 4.727903 5.433655 5.217467 47 H 4.007903 4.724304 5.633941 5.957156 5.405167 48 H 2.671985 3.194758 3.927422 4.236652 3.850507 31 32 33 34 35 31 C 0.000000 32 H 6.467275 0.000000 33 H 3.108950 4.161364 0.000000 34 H 4.434619 5.022910 4.980532 0.000000 35 H 2.827857 7.126654 4.780459 3.484033 0.000000 36 H 7.860844 8.794899 8.574643 5.230833 5.211450 37 H 9.129075 8.392417 9.261806 5.633132 6.806459 38 H 11.022878 9.122465 10.880952 7.018205 8.931574 39 H 9.437852 7.381396 9.492970 5.012906 8.081816 40 H 7.130816 6.478590 7.590196 2.756928 5.632910 41 H 3.363411 5.279537 4.250958 3.182695 4.521244 42 H 3.383811 7.969344 4.846778 6.933346 6.052371 43 H 2.132492 7.987645 4.103464 6.554138 4.562656 44 H 2.799888 5.158748 2.678227 3.644679 2.561449 45 H 4.098893 4.602181 3.784177 2.559230 3.028727 46 H 4.242269 7.414806 6.258629 2.653990 3.060111 47 H 4.428917 8.595974 6.840322 3.882239 2.514209 48 H 3.069599 7.888032 5.750197 3.754957 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316983 0.000000 38 H 4.708598 2.455995 0.000000 39 H 6.282681 4.951682 4.298159 0.000000 40 H 4.744359 4.292282 4.950941 2.470237 0.000000 41 H 8.221589 8.815407 10.100088 7.352239 5.457141 42 H 11.091001 12.233434 13.910329 11.583517 9.503170 43 H 9.723067 11.144929 13.113510 11.541510 9.239411 44 H 6.056407 7.087511 9.033018 8.286875 6.107781 45 H 4.864527 5.513183 7.319029 6.656146 4.598665 46 H 5.799085 6.885522 8.468991 6.399560 4.061876 47 H 5.351726 6.962978 8.869532 7.555304 5.164343 48 H 6.691924 8.110879 9.929655 8.105680 5.719890 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478589 5.974383 4.513720 0.000000 45 H 4.571400 7.186902 6.069416 1.770147 0.000000 46 H 3.490846 6.387388 6.050839 4.763310 4.411461 47 H 4.893557 6.870283 5.983378 4.909284 4.829053 48 H 3.557920 5.131727 4.545107 4.417892 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724517 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4533725423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000008 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 968. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1014. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2355 1319. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000046 0.000000724 0.000000246 2 9 0.000000410 0.000001074 0.000000640 3 9 -0.000000364 0.000000414 -0.000000058 4 8 -0.000000121 -0.000000016 -0.000000087 5 7 0.000000721 -0.000000237 0.000000451 6 7 0.000000614 -0.000000548 0.000000084 7 7 0.000001107 -0.000000434 0.000000570 8 7 -0.000000216 0.000000003 -0.000000064 9 7 -0.000000538 -0.000002048 -0.000001179 10 6 0.000000898 -0.000000767 0.000000234 11 6 0.000000950 -0.000000158 0.000000614 12 6 0.000000521 0.000000148 0.000000399 13 6 0.000000018 0.000000396 0.000000133 14 6 -0.000000216 0.000000615 0.000000178 15 6 -0.000000559 0.000000861 -0.000000041 16 6 -0.000000123 0.000000429 0.000000113 17 6 -0.000000116 0.000000241 0.000000036 18 6 -0.000000102 -0.000000037 -0.000000282 19 6 -0.000000232 -0.000001881 -0.000000763 20 6 -0.000000229 -0.000000523 -0.000000278 21 6 -0.000000134 -0.000000660 -0.000000392 22 6 -0.000000232 -0.000001037 -0.000000499 23 6 -0.000000389 -0.000001305 -0.000000816 24 6 -0.000000476 -0.000001183 -0.000000844 25 6 -0.000000455 -0.000000748 -0.000000587 26 6 -0.000000029 0.000000543 0.000000259 27 6 -0.000000112 0.000000373 0.000000003 28 6 -0.000000143 0.000000571 0.000000121 29 6 -0.000000042 0.000000961 0.000000340 30 6 0.000000174 0.000001129 0.000000530 31 6 0.000000067 0.000000993 0.000000531 32 1 0.000000985 -0.000001111 0.000000183 33 1 0.000000857 0.000000231 0.000000614 34 1 -0.000000177 -0.000000176 -0.000000139 35 1 -0.000000026 0.000000935 0.000000329 36 1 -0.000000037 0.000000250 0.000000059 37 1 0.000000085 -0.000000501 -0.000000167 38 1 -0.000000042 -0.000001219 -0.000000482 39 1 -0.000000640 -0.000001358 -0.000000922 40 1 -0.000000548 -0.000000621 -0.000000562 41 1 -0.000000279 0.000000081 -0.000000157 42 1 -0.000000051 0.000001104 0.000000398 43 1 0.000000288 0.000001417 0.000000731 44 1 0.000000616 0.000000465 0.000000554 45 1 0.000000510 0.000000038 0.000000345 46 1 -0.000000760 0.000000534 -0.000000275 47 1 -0.000000760 0.000001026 -0.000000081 48 1 -0.000000630 0.000001016 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000615 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 0.000000044 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 72 DE= -2.41D-11 DEPred=-1.25D-11 R= 1.92D+00 Trust test= 1.92D+00 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00237 0.00254 0.00300 0.00419 0.00580 Eigenvalues --- 0.00847 0.00995 0.01283 0.01589 0.01647 Eigenvalues --- 0.01826 0.01921 0.02054 0.02122 0.02125 Eigenvalues --- 0.02176 0.02188 0.02217 0.02223 0.02233 Eigenvalues --- 0.02237 0.02240 0.02260 0.02264 0.02278 Eigenvalues --- 0.02294 0.02300 0.02313 0.02357 0.02455 Eigenvalues --- 0.02513 0.02626 0.02779 0.03254 0.04339 Eigenvalues --- 0.04695 0.04964 0.05175 0.05453 0.05524 Eigenvalues --- 0.05612 0.05996 0.06738 0.06830 0.07250 Eigenvalues --- 0.07348 0.08347 0.08562 0.09552 0.12723 Eigenvalues --- 0.14829 0.15421 0.15836 0.15962 0.15988 Eigenvalues --- 0.15993 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16020 0.16071 0.16269 0.17335 0.17453 Eigenvalues --- 0.18806 0.19357 0.21283 0.21978 0.22026 Eigenvalues --- 0.22589 0.23045 0.23221 0.23420 0.23737 Eigenvalues --- 0.24108 0.24529 0.24846 0.24985 0.25001 Eigenvalues --- 0.25118 0.25463 0.25767 0.25923 0.26839 Eigenvalues --- 0.28707 0.29479 0.29937 0.30227 0.31149 Eigenvalues --- 0.32776 0.33337 0.34077 0.34568 0.34634 Eigenvalues --- 0.34714 0.34830 0.34956 0.35143 0.35505 Eigenvalues --- 0.35533 0.35569 0.35597 0.35603 0.35697 Eigenvalues --- 0.35859 0.36007 0.36027 0.36310 0.36451 Eigenvalues --- 0.38331 0.40460 0.40625 0.42373 0.42759 Eigenvalues --- 0.43276 0.43673 0.45853 0.46118 0.46728 Eigenvalues --- 0.47062 0.47251 0.47434 0.47750 0.48074 Eigenvalues --- 0.48520 0.48733 0.49848 0.51298 0.51872 Eigenvalues --- 0.52846 0.53189 0.54024 0.55893 0.60064 Eigenvalues --- 0.64037 0.66908 1.30448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.15179115D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37421853D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 -0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 -0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 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R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 -0.00000 0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.89735 -0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 -0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 -0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 0.00000 0.00000 0.00000 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-0.00000 0.00018 D104 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D105 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D106 3.12677 -0.00000 0.00000 0.00000 0.00000 3.12677 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D110 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D111 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D112 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D116 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 D121 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.245676D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978050 7.926427 6.673592 2 9 0 -1.989417 10.819160 2.821706 3 9 0 2.367578 9.376289 -0.054889 4 8 0 1.084484 8.418446 4.469838 5 7 0 1.125865 11.197412 5.089307 6 7 0 2.143090 10.918420 5.935863 7 7 0 2.702418 12.622713 4.566932 8 7 0 -0.492323 7.381524 6.489974 9 7 0 3.769269 4.254719 11.990174 10 6 0 3.060276 11.796378 5.583944 11 6 0 1.480543 12.212795 4.284070 12 6 0 -0.101837 10.427945 5.115858 13 6 0 -0.055092 9.191359 4.179646 14 6 0 -1.351169 8.339214 4.373841 15 6 0 -1.368867 7.117863 3.443962 16 6 0 -1.478312 7.879552 5.803317 17 6 0 -2.193841 7.228706 8.034140 18 6 0 -0.874522 7.012767 7.765487 19 6 0 2.985381 4.722539 11.278672 20 6 0 0.121030 6.429868 8.682280 21 6 0 -0.114478 6.371380 10.060185 22 6 0 0.818198 5.810068 10.914168 23 6 0 2.013891 5.301898 10.397286 24 6 0 2.264437 5.361960 9.023818 25 6 0 1.322513 5.922448 8.178012 26 6 0 0.069756 9.649393 2.729937 27 6 0 1.178925 9.295021 1.966154 28 6 0 1.283341 9.734477 0.658321 29 6 0 0.320495 10.524936 0.057868 30 6 0 -0.791306 10.885717 0.808376 31 6 0 -0.893042 10.445738 2.114683 32 1 0 4.018726 11.847737 6.081359 33 1 0 0.825708 12.618017 3.526313 34 1 0 0.912956 7.973626 5.322935 35 1 0 -2.207702 8.974690 4.140628 36 1 0 -2.744105 7.002924 8.934752 37 1 0 -1.027580 6.782139 10.475285 38 1 0 0.628850 5.770831 11.980415 39 1 0 3.191732 4.967799 8.624682 40 1 0 1.511301 5.963661 7.112569 41 1 0 1.953984 8.677624 2.398864 42 1 0 0.440840 10.847481 -0.969071 43 1 0 -1.579813 11.502649 0.394566 44 1 0 -0.929722 11.081078 4.841287 45 1 0 -0.240089 10.104670 6.146835 46 1 0 -0.486691 6.499193 3.616876 47 1 0 -2.259807 6.513965 3.627443 48 1 0 -1.377180 7.427794 2.397706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917552 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647881 4.234222 4.799682 0.000000 5 N 5.481918 3.871701 5.596525 2.847474 0.000000 6 N 5.976817 5.175466 6.190127 3.085409 1.352495 7 N 7.665562 5.320896 5.657969 4.505885 2.188579 8 N 2.551367 5.245457 7.415750 2.764503 4.375088 9 N 9.342046 12.661562 13.163539 9.005562 10.139553 10 C 7.254325 5.838177 6.175200 4.068834 2.084555 11 C 6.630371 4.015140 5.259197 3.819484 1.343580 12 C 4.117855 2.996522 5.825858 2.421320 1.449150 13 C 4.045183 2.869730 4.882091 1.407210 2.499279 14 C 2.847102 2.994430 5.875224 2.438832 3.849270 15 C 3.697805 3.804193 5.594950 2.960215 5.057032 16 C 1.734586 4.218119 7.165868 2.938792 4.277820 17 C 1.718397 6.332662 9.531581 4.986697 5.953412 18 C 2.540047 6.338184 8.789523 4.083496 5.354880 19 C 8.187440 11.551522 12.267382 7.977051 9.148224 20 C 3.984823 7.620118 9.490336 4.756821 6.053810 21 C 4.699706 8.700214 10.839963 6.072888 7.038371 22 C 6.072311 9.922784 11.637814 6.957293 7.940223 23 C 6.758219 10.190979 11.223801 6.761014 7.982500 24 C 6.291560 9.292066 9.927154 5.610091 7.129461 25 C 4.977354 7.977260 8.988984 4.476295 6.115882 26 C 5.273533 2.370014 3.620750 2.360542 3.013031 27 C 6.427555 3.618475 2.346085 2.654381 3.657320 28 C 7.590256 4.070346 1.346305 4.037220 4.668899 29 C 7.835844 3.614009 2.350033 4.948380 5.139672 30 C 6.923872 2.343800 3.605848 4.797116 4.700965 31 C 5.610511 1.356969 4.059853 3.683378 3.672790 32 H 8.042530 6.912386 6.818202 4.792370 3.126617 33 H 6.810650 3.414277 5.070618 4.312030 2.133346 34 H 4.119032 4.772523 5.744944 0.977272 3.239245 35 H 2.847490 2.277998 6.220678 3.355038 4.117421 36 H 2.453658 7.245864 10.610175 6.049567 6.881704 37 H 4.423415 8.706316 11.364034 6.572953 7.289768 38 H 6.768950 10.780672 12.683495 7.976605 8.785338 39 H 7.115226 9.734334 9.769798 5.797429 7.454848 40 H 4.919291 7.364944 7.984466 3.632103 5.624438 41 H 6.569822 4.507258 2.584588 2.261004 3.778041 42 H 8.867450 4.502992 2.590841 5.991345 6.107017 43 H 7.360068 2.554592 4.506142 5.763561 5.427196 44 H 4.183875 2.295705 6.144186 3.359257 2.073761 45 H 3.538170 3.824543 6.766967 2.722162 2.044085 46 H 4.193731 4.642477 5.468673 2.622912 5.180893 47 H 3.433650 4.388283 6.570020 3.939665 5.961082 48 H 4.592888 3.472171 4.882117 3.366736 5.264976 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445455 6.432303 0.000000 9 N 9.148992 11.236816 7.628256 0.000000 10 C 1.317531 1.358384 5.738709 9.920639 0.000000 11 C 2.200636 1.319478 5.665632 11.311644 2.087733 12 C 2.439810 3.603078 3.364722 10.017505 3.477164 13 C 3.301370 4.419055 2.967202 10.000025 4.296940 14 C 4.615416 5.900611 2.476450 10.045423 5.733862 15 C 5.743488 6.938285 3.180572 10.374767 6.788618 16 C 4.729359 6.442416 1.300655 8.885592 5.999036 17 C 6.068420 8.067850 2.302816 7.749419 7.380571 18 C 5.263803 7.382191 1.381662 6.857085 6.566939 19 C 8.224597 10.370163 6.488163 1.157399 9.081560 20 C 5.637253 7.870895 2.467399 5.383595 6.858446 21 C 6.540812 8.785778 3.729553 4.825827 7.716631 22 C 7.254937 9.499991 4.874467 3.505099 8.323107 23 C 7.174001 9.384105 5.086555 2.591376 8.151162 24 C 6.358021 8.530779 4.254261 3.505678 7.339470 25 C 5.537175 7.735476 2.876109 4.827062 6.652222 26 C 4.023321 4.375625 4.426854 11.337588 4.658123 27 C 4.395865 4.489834 5.188399 11.515013 4.783792 28 C 5.476617 5.062897 6.534336 12.830374 5.627672 29 C 6.166646 5.514153 7.205116 13.913649 6.297657 30 C 5.907866 5.417564 6.682014 13.776850 6.202421 31 C 4.903360 4.866217 5.356598 12.553533 5.430351 32 H 2.098287 2.150987 6.361099 9.624461 1.081058 33 H 3.229561 2.145914 6.159655 12.257498 3.146781 34 H 3.249726 5.038623 1.920253 8.151127 4.392327 35 H 5.092186 6.131810 3.316644 10.936988 6.147900 36 H 6.943279 8.962394 3.345265 7.701446 8.239900 37 H 6.911463 9.106801 4.065522 5.629609 8.110387 38 H 8.082524 10.305712 5.830635 3.487252 9.117779 39 H 6.613567 8.677699 4.894416 3.488348 7.476152 40 H 5.131611 7.227863 2.532286 5.640030 6.225481 41 H 4.191335 4.563376 4.939785 10.716837 4.592955 42 H 7.112019 6.238069 8.277741 14.915931 7.120664 43 H 6.701292 6.082818 7.437762 14.683437 6.967520 44 H 3.265996 3.955294 4.073841 10.944692 4.121077 45 H 2.527102 4.182700 2.756245 9.189206 3.751151 46 H 5.641189 6.969255 3.005534 9.657277 6.671619 47 H 6.641802 7.926104 3.474298 10.554110 7.748230 48 H 6.090594 6.952399 4.187096 11.338863 6.994830 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390893 1.551717 0.000000 14 C 4.799091 2.544448 1.563227 0.000000 15 C 5.897733 3.918833 2.562542 1.535151 0.000000 16 C 5.462593 2.976842 2.526401 1.506936 2.481674 17 C 7.239148 4.809156 4.825285 3.916773 4.665040 18 C 6.686320 4.391015 4.275042 3.672862 4.350977 19 C 10.358230 8.947784 8.922499 8.919792 9.277916 20 C 7.391534 5.362243 5.284937 4.937167 5.489363 21 C 8.368377 6.395487 6.522005 6.142987 6.775334 22 C 9.240769 7.469380 7.586142 7.340205 7.892881 23 C 9.242097 7.658077 7.620213 7.538621 7.942890 24 C 8.367415 6.821701 6.596250 6.599919 6.886138 25 C 7.399744 5.630724 5.345138 5.240329 5.575282 26 C 3.313107 2.515593 1.525463 2.537325 2.998018 27 C 3.738597 3.583923 2.536354 3.621036 3.662674 28 C 4.396248 4.719031 3.806062 4.763664 4.651954 29 C 4.696314 5.076519 4.348396 5.118542 5.091927 30 C 4.359229 4.386266 3.844258 4.417088 4.634287 31 C 3.669146 3.103768 2.557283 3.122678 3.614988 32 H 3.131435 4.463971 5.221958 6.637855 7.638961 33 H 1.080375 2.860666 3.597866 4.874961 5.922384 34 H 4.401357 2.663900 1.930570 2.482075 3.077270 35 H 4.910097 2.738192 2.163839 1.091726 2.153322 36 H 8.162062 5.770295 5.884817 4.952560 5.661561 37 H 8.608940 6.547698 6.810664 6.305300 7.047602 38 H 10.072637 8.327349 8.545161 8.269040 8.869972 39 H 8.617369 7.278230 6.938203 7.076301 7.229226 40 H 6.859521 5.149651 4.633968 4.619266 4.804814 41 H 4.034300 3.830415 2.733403 3.865112 3.816599 42 H 5.526351 6.123469 5.431204 6.168421 6.054746 43 H 4.999832 5.062608 4.689741 5.088638 5.345060 44 H 2.720414 1.089663 2.184899 2.813172 4.225215 45 H 3.297675 1.089281 2.176740 2.737670 4.183382 46 H 6.079507 4.222577 2.784016 2.169331 1.091277 47 H 6.848215 4.710781 3.511999 2.171237 1.091848 48 H 5.883977 4.244498 2.834323 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717579 3.027147 2.500937 3.716518 1.399110 22 C 5.973066 4.402212 3.771734 2.451991 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542389 4.933604 3.763194 2.452139 2.418940 25 C 4.161016 3.753898 2.487154 3.717392 1.398328 26 C 3.869692 6.254451 5.761963 10.288616 6.767448 27 C 4.877323 7.243318 6.561828 10.530615 7.377980 28 C 6.126864 8.530673 7.910492 11.866267 8.755302 29 C 6.576013 8.989323 8.553992 12.910301 9.549338 30 C 5.870131 8.219033 7.962918 12.723019 9.093146 31 C 4.531431 6.861584 6.611899 11.479366 7.764591 32 H 6.785368 7.984033 7.082167 8.879657 7.163108 33 H 5.739887 7.647408 7.230505 11.273944 8.085404 34 H 2.440856 4.190193 3.175592 7.094738 3.780943 35 H 2.120347 4.267093 4.331987 9.797988 5.703132 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820245 2.742039 2.723899 4.581619 2.158302 38 H 6.858817 5.066169 4.644152 2.672938 3.401457 39 H 6.184474 5.870676 4.631904 2.673274 3.401496 40 H 3.784517 4.022152 2.686834 4.590175 2.148067 41 H 4.899784 7.145638 6.290694 9.775350 6.920509 42 H 7.639175 10.054595 9.629523 13.928273 10.619141 43 H 6.510893 8.775347 8.659500 13.611563 9.864693 44 H 3.387657 5.160724 5.010503 9.858954 6.122994 45 H 2.569504 3.956038 3.547168 8.105969 4.479180 46 H 2.769338 4.791531 4.198231 8.597378 5.102200 47 H 2.685143 4.464772 4.392178 9.447884 5.588098 48 H 3.436932 5.698768 5.407216 10.257772 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031927 9.070955 9.025997 7.925380 6.718708 27 C 8.702523 9.609473 9.366226 8.152173 7.069798 28 C 10.082627 10.990893 10.725152 9.490152 8.430827 29 C 10.839169 11.846389 11.706891 10.527274 9.387421 30 C 10.316652 11.422773 11.445320 10.360644 9.133115 31 C 8.963122 10.092012 10.174028 9.140602 7.882435 32 H 7.931262 8.369759 8.092873 7.334909 6.839193 33 H 9.088229 10.046324 10.106812 9.216445 8.167971 34 H 5.105325 5.995986 5.839454 4.726926 3.539284 35 H 6.797056 8.065466 8.393868 7.543036 6.170824 36 H 2.929230 4.246292 5.260325 5.271261 4.275215 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263966 9.056671 8.681813 7.414852 6.433374 42 H 11.915887 12.912370 12.744491 11.544448 10.426045 43 H 11.040893 12.199097 12.305220 11.267223 10.007206 44 H 7.076919 8.229134 8.540076 7.772035 6.543527 45 H 5.409949 6.503156 6.798042 6.086295 4.904935 46 H 6.455317 7.445005 7.325325 6.172279 4.940629 47 H 6.782547 7.941407 8.097183 7.135598 5.821562 48 H 7.837348 8.942418 8.944947 7.838010 6.554872 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374712 2.713581 2.389442 1.382162 32 H 5.626643 5.613888 6.430982 7.190908 7.201821 33 H 3.165186 3.687975 4.092628 4.082443 3.605936 34 H 3.200441 3.617293 4.999641 5.880572 5.636136 35 H 2.762623 4.037350 4.989100 5.046184 4.094155 36 H 7.308991 8.318969 9.601095 10.029727 9.215612 37 H 8.331609 9.142678 10.508541 11.151162 10.504490 38 H 10.046252 10.630518 12.013686 12.839148 12.369048 39 H 8.149360 8.192206 9.477662 10.607360 10.582106 40 H 5.905095 6.139546 7.478525 8.484814 8.322950 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739794 3.987829 4.920181 4.975282 4.040012 45 H 3.460993 4.488566 5.708036 6.129144 5.423377 46 H 3.319646 3.649084 4.727909 5.433663 5.217475 47 H 4.007903 4.724302 5.633940 5.957157 5.405169 48 H 2.671985 3.194753 3.927419 4.236654 3.850513 31 32 33 34 35 31 C 0.000000 32 H 6.467269 0.000000 33 H 3.108954 4.161364 0.000000 34 H 4.434618 5.022922 4.980545 0.000000 35 H 2.827855 7.126657 4.780460 3.484033 0.000000 36 H 7.860836 8.794882 8.574617 5.230830 5.211451 37 H 9.129059 8.392382 9.261769 5.633119 6.806457 38 H 11.022865 9.122440 10.880926 7.018195 8.931573 39 H 9.437863 7.381460 9.493011 5.012918 8.081819 40 H 7.130830 6.478652 7.590239 2.756949 5.632914 41 H 3.363411 5.279540 4.250981 3.182695 4.521241 42 H 3.383811 7.969337 4.846792 6.933345 6.052367 43 H 2.132492 7.987636 4.103463 6.554138 4.562653 44 H 2.799887 5.158748 2.678222 3.644681 2.561450 45 H 4.098893 4.602181 3.784174 2.559233 3.028733 46 H 4.242277 7.414808 6.258642 2.653979 3.060111 47 H 4.428919 8.595976 6.840328 3.882233 2.514208 48 H 3.069605 7.888029 5.750207 3.754947 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316991 0.000000 38 H 4.708602 2.455996 0.000000 39 H 6.282678 4.951682 4.298159 0.000000 40 H 4.744354 4.292281 4.950942 2.470237 0.000000 41 H 8.221587 8.815394 10.100077 7.352253 5.457159 42 H 11.090997 12.233419 13.910317 11.583529 9.503184 43 H 9.723060 11.144913 13.113498 11.541521 9.239424 44 H 6.056384 7.087481 9.032996 8.286895 6.107804 45 H 4.864505 5.513151 7.319007 6.656167 4.598692 46 H 5.799093 6.885521 8.468986 6.399538 4.061852 47 H 5.351744 6.962992 8.869539 7.555283 5.164320 48 H 6.691934 8.110880 9.929652 8.105662 5.719873 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478591 5.974384 4.513720 0.000000 45 H 4.571401 7.186902 6.069416 1.770147 0.000000 46 H 3.490847 6.387396 6.050849 4.763310 4.411459 47 H 4.893553 6.870283 5.983382 4.909284 4.829054 48 H 3.557911 5.131729 4.545116 4.417894 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724516 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4534819582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000001 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2282 255. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000139 0.000000685 0.000000314 2 9 0.000000271 0.000001171 0.000000657 3 9 -0.000000250 0.000000382 -0.000000137 4 8 -0.000000095 -0.000000080 -0.000000103 5 7 0.000000706 -0.000000040 0.000000411 6 7 0.000000709 -0.000000562 0.000000330 7 7 0.000001154 -0.000000479 0.000000458 8 7 -0.000000246 0.000000199 -0.000000219 9 7 -0.000000523 -0.000002076 -0.000001152 10 6 0.000000935 -0.000000787 0.000000262 11 6 0.000000612 -0.000000280 0.000000450 12 6 0.000000573 0.000000288 0.000000335 13 6 -0.000000084 0.000000223 0.000000087 14 6 -0.000000094 0.000000795 0.000000056 15 6 -0.000000695 0.000000784 -0.000000082 16 6 0.000000121 0.000000286 0.000000094 17 6 -0.000000062 0.000000212 0.000000028 18 6 -0.000000233 -0.000000124 0.000000053 19 6 -0.000000305 -0.000001813 -0.000000879 20 6 -0.000000234 -0.000000502 -0.000000412 21 6 -0.000000078 -0.000000689 -0.000000322 22 6 -0.000000262 -0.000001073 -0.000000529 23 6 -0.000000389 -0.000001318 -0.000000750 24 6 -0.000000470 -0.000001136 -0.000000821 25 6 -0.000000492 -0.000000710 -0.000000555 26 6 0.000000105 0.000000589 0.000000136 27 6 -0.000000268 0.000000413 0.000000144 28 6 -0.000000368 0.000000636 0.000000206 29 6 0.000000035 0.000000945 0.000000351 30 6 0.000000100 0.000001126 0.000000589 31 6 0.000000377 0.000000778 0.000000386 32 1 0.000000968 -0.000001139 0.000000198 33 1 0.000000972 0.000000235 0.000000710 34 1 -0.000000154 -0.000000089 -0.000000158 35 1 0.000000017 0.000000925 0.000000403 36 1 -0.000000064 0.000000226 0.000000061 37 1 0.000000044 -0.000000538 -0.000000151 38 1 -0.000000074 -0.000001255 -0.000000520 39 1 -0.000000609 -0.000001332 -0.000000939 40 1 -0.000000486 -0.000000609 -0.000000584 41 1 -0.000000298 0.000000112 -0.000000153 42 1 -0.000000049 0.000001107 0.000000390 43 1 0.000000265 0.000001430 0.000000719 44 1 0.000000645 0.000000450 0.000000632 45 1 0.000000507 0.000000023 0.000000333 46 1 -0.000000730 0.000000567 -0.000000252 47 1 -0.000000736 0.000001044 -0.000000072 48 1 -0.000000629 0.000001000 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000055 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 14 15 16 73 DE= -6.37D-12 DEPred=-8.25D-12 R= 7.72D-01 Trust test= 7.72D-01 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00210 0.00258 0.00300 0.00423 0.00574 Eigenvalues --- 0.00847 0.00996 0.01324 0.01583 0.01646 Eigenvalues --- 0.01825 0.01923 0.02045 0.02121 0.02125 Eigenvalues --- 0.02176 0.02188 0.02217 0.02223 0.02233 Eigenvalues --- 0.02237 0.02239 0.02260 0.02264 0.02277 Eigenvalues --- 0.02295 0.02300 0.02308 0.02357 0.02464 Eigenvalues --- 0.02512 0.02629 0.02778 0.03257 0.04350 Eigenvalues --- 0.04696 0.04979 0.05176 0.05454 0.05529 Eigenvalues --- 0.05608 0.05990 0.06740 0.06860 0.07298 Eigenvalues --- 0.07451 0.08365 0.08550 0.09550 0.12728 Eigenvalues --- 0.14891 0.15387 0.15846 0.15963 0.15993 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16021 0.16068 0.16253 0.17346 0.17474 Eigenvalues --- 0.18797 0.19376 0.21218 0.22000 0.22024 Eigenvalues --- 0.22499 0.23039 0.23327 0.23450 0.23725 Eigenvalues --- 0.24106 0.24544 0.24869 0.24985 0.25000 Eigenvalues --- 0.25125 0.25493 0.25769 0.25920 0.27111 Eigenvalues --- 0.28746 0.29466 0.30087 0.30260 0.31191 Eigenvalues --- 0.32791 0.33360 0.34058 0.34566 0.34638 Eigenvalues --- 0.34722 0.34819 0.34965 0.35138 0.35503 Eigenvalues --- 0.35533 0.35569 0.35596 0.35605 0.35701 Eigenvalues --- 0.35859 0.36002 0.36033 0.36296 0.36462 Eigenvalues --- 0.38392 0.40564 0.40624 0.42332 0.42773 Eigenvalues --- 0.43367 0.43748 0.45941 0.46126 0.46706 Eigenvalues --- 0.47078 0.47234 0.47404 0.47753 0.48049 Eigenvalues --- 0.48532 0.48772 0.49715 0.51267 0.51871 Eigenvalues --- 0.52859 0.53194 0.54025 0.56007 0.60108 Eigenvalues --- 0.64324 0.66912 1.30576 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-5.78824929D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09549411D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 -0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 -0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 -0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 -0.00000 0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 -0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 -0.00000 0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 -0.00000 0.00000 -0.00000 -0.00000 2.25997 A6 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 -0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 -0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 0.00000 0.00000 0.00000 1.91525 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86985 0.00000 0.00000 -0.00000 -0.00000 1.86985 A24 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A25 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A26 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92793 A27 1.94766 -0.00000 0.00000 0.00000 0.00000 1.94766 A28 1.93272 0.00000 0.00000 0.00000 0.00000 1.93272 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90145 0.00000 0.00000 0.00000 0.00000 1.90145 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89019 A33 1.92382 -0.00000 0.00000 -0.00000 -0.00000 1.92382 A34 1.92587 -0.00000 0.00000 0.00000 0.00000 1.92587 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A37 1.89557 0.00000 0.00000 0.00000 0.00000 1.89557 A38 1.88809 0.00000 0.00000 0.00000 0.00000 1.88809 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98330 A40 2.14199 -0.00000 0.00000 -0.00000 -0.00000 2.14198 A41 2.15752 0.00000 0.00000 0.00000 0.00000 2.15752 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10941 0.00000 0.00000 -0.00000 -0.00000 2.10941 A44 2.24536 0.00000 0.00000 0.00000 0.00000 2.24536 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A47 2.20649 0.00000 0.00000 0.00000 0.00000 2.20649 A48 2.11244 0.00000 0.00000 -0.00000 -0.00000 2.11244 A49 2.09402 -0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07672 0.00000 0.00000 -0.00000 -0.00000 2.07672 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09802 0.00000 0.00000 0.00000 0.00000 2.09802 A53 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08948 -0.00000 0.00000 0.00000 0.00000 2.08948 A55 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A56 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A59 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A60 2.08963 -0.00000 0.00000 0.00000 0.00000 2.08963 A61 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A62 2.09944 0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10734 0.00000 0.00000 0.00000 0.00000 2.10734 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08384 A65 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A66 2.10600 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 A69 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A70 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A71 2.10078 -0.00000 0.00000 0.00000 0.00000 2.10078 A72 2.06804 -0.00000 0.00000 -0.00000 -0.00000 2.06804 A73 2.07462 -0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14053 0.00000 0.00000 0.00000 0.00000 2.14053 A75 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 A76 2.09964 0.00000 0.00000 -0.00000 -0.00000 2.09964 A77 2.12217 0.00000 0.00000 0.00000 0.00000 2.12217 A78 2.07931 -0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A80 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A81 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A82 2.05365 -0.00000 0.00000 -0.00000 -0.00000 2.05365 A83 2.15154 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D2 3.11345 -0.00000 0.00000 -0.00001 -0.00001 3.11344 D3 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11453 0.00000 0.00000 -0.00000 -0.00000 -3.11453 D5 1.27072 0.00000 0.00000 -0.00002 -0.00002 1.27071 D6 -0.83675 -0.00000 0.00000 -0.00002 -0.00002 -0.83677 D7 -2.93556 -0.00000 0.00000 -0.00002 -0.00002 -2.93557 D8 0.00095 -0.00000 0.00000 0.00000 0.00000 0.00095 D9 3.11821 -0.00000 0.00000 -0.00000 -0.00000 3.11820 D10 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D11 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13405 D12 -3.11609 0.00000 0.00000 0.00000 0.00000 -3.11609 D13 0.03455 0.00000 0.00000 0.00001 0.00001 0.03455 D14 -1.55948 -0.00000 0.00000 -0.00000 -0.00000 -1.55948 D15 2.58135 -0.00000 0.00000 -0.00000 -0.00000 2.58135 D16 0.54171 -0.00000 0.00000 -0.00000 -0.00000 0.54171 D17 1.55237 -0.00000 0.00000 -0.00001 -0.00001 1.55237 D18 -0.58998 -0.00000 0.00000 -0.00001 -0.00001 -0.58999 D19 -2.62962 -0.00000 0.00000 -0.00001 -0.00001 -2.62963 D20 -0.00012 0.00000 0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D23 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D24 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D25 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D27 -3.12024 0.00000 0.00000 0.00001 0.00001 -3.12023 D28 0.01302 -0.00000 0.00000 -0.00000 -0.00000 0.01302 D29 -3.14060 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-0.00000 0.00000 -0.00000 -0.00000 0.00061 D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.199610D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978066 7.926378 6.673578 2 9 0 -1.989413 10.819175 2.821713 3 9 0 2.367562 9.376277 -0.054898 4 8 0 1.084477 8.418436 4.469830 5 7 0 1.125886 11.197398 5.089307 6 7 0 2.143110 10.918396 5.935861 7 7 0 2.702455 12.622677 4.566922 8 7 0 -0.492323 7.381541 6.489981 9 7 0 3.769280 4.254765 11.990193 10 6 0 3.060305 11.796341 5.583936 11 6 0 1.480574 12.212774 4.284064 12 6 0 -0.101825 10.427945 5.115860 13 6 0 -0.055094 9.191358 4.179645 14 6 0 -1.351177 8.339226 4.373846 15 6 0 -1.368897 7.117881 3.443957 16 6 0 -1.478316 7.879552 5.803319 17 6 0 -2.193854 7.228658 8.034125 18 6 0 -0.874527 7.012757 7.765485 19 6 0 2.985390 4.722576 11.278686 20 6 0 0.121029 6.429870 8.682282 21 6 0 -0.114504 6.371336 10.060181 22 6 0 0.818174 5.810035 10.914168 23 6 0 2.013897 5.301924 10.397297 24 6 0 2.264469 5.362033 9.023835 25 6 0 1.322541 5.922509 8.178025 26 6 0 0.069751 9.649394 2.729936 27 6 0 1.178915 9.295015 1.966149 28 6 0 1.283330 9.734472 0.658316 29 6 0 0.320487 10.524938 0.057867 30 6 0 -0.791309 10.885726 0.808379 31 6 0 -0.893043 10.445745 2.114686 32 1 0 4.018757 11.847689 6.081349 33 1 0 0.825742 12.618002 3.526308 34 1 0 0.912954 7.973630 5.322935 35 1 0 -2.207706 8.974712 4.140646 36 1 0 -2.744124 7.002852 8.934729 37 1 0 -1.027630 6.782049 10.475274 38 1 0 0.628805 5.770761 11.980410 39 1 0 3.191787 4.967918 8.624707 40 1 0 1.511350 5.963756 7.112588 41 1 0 1.953971 8.677613 2.398856 42 1 0 0.440831 10.847484 -0.969072 43 1 0 -1.579813 11.502664 0.394573 44 1 0 -0.929703 11.081087 4.841291 45 1 0 -0.240078 10.104669 6.146836 46 1 0 -0.486723 6.499205 3.616856 47 1 0 -2.259839 6.513988 3.627446 48 1 0 -1.377222 7.427819 2.397704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917578 0.000000 3 F 8.714949 5.416648 0.000000 4 O 4.647890 4.234223 4.799680 0.000000 5 N 5.481962 3.871708 5.596524 2.847472 0.000000 6 N 5.976858 5.175472 6.190129 3.085409 1.352494 7 N 7.665608 5.320902 5.657957 4.505877 2.188579 8 N 2.551367 5.245456 7.415750 2.764500 4.375072 9 N 9.342046 12.661558 13.163545 9.005564 10.139523 10 C 7.254368 5.838183 6.175196 4.068829 2.084555 11 C 6.630417 4.015146 5.259187 3.819477 1.343580 12 C 4.117899 2.996525 5.825857 2.421321 1.449150 13 C 4.045200 2.869731 4.882091 1.407210 2.499279 14 C 2.847100 2.994430 5.875225 2.438831 3.849269 15 C 3.697775 3.804183 5.594950 2.960220 5.057032 16 C 1.734587 4.218126 7.165868 2.938792 4.277825 17 C 1.718397 6.332681 9.531583 4.986705 5.953447 18 C 2.540047 6.338192 8.789526 4.083500 5.354886 19 C 8.187440 11.551519 12.267387 7.977053 9.148196 20 C 3.984823 7.620120 9.490339 4.756824 6.053803 21 C 4.699704 8.700229 10.839979 6.072907 7.038398 22 C 6.072310 9.922795 11.637830 6.957310 7.940238 23 C 6.758219 10.190978 11.223805 6.761015 7.982477 24 C 6.291561 9.292052 9.927143 5.610075 7.129402 25 C 4.977356 7.977246 8.988971 4.476275 6.115825 26 C 5.273546 2.370014 3.620749 2.360542 3.013033 27 C 6.427561 3.618474 2.346085 2.654379 3.657320 28 C 7.590262 4.070346 1.346305 4.037218 4.668899 29 C 7.835854 3.614009 2.350033 4.948379 5.139675 30 C 6.923887 2.343800 3.605849 4.797115 4.700970 31 C 5.610528 1.356969 4.059852 3.683378 3.672795 32 H 8.042571 6.912393 6.818199 4.792365 3.126616 33 H 6.810698 3.414284 5.070604 4.312022 2.133346 34 H 4.119042 4.772523 5.744945 0.977273 3.239229 35 H 2.847491 2.277999 6.220684 3.355037 4.117417 36 H 2.453657 7.245887 10.610177 6.049577 6.881748 37 H 4.423413 8.706343 11.364061 6.572984 7.289828 38 H 6.768948 10.780690 12.683519 7.976630 8.785373 39 H 7.115228 9.734310 9.769776 5.797399 7.454759 40 H 4.919295 7.364920 7.984438 3.632058 5.624346 41 H 6.569824 4.507258 2.584588 2.261001 3.778038 42 H 8.867458 4.502992 2.590840 5.991344 6.107020 43 H 7.360084 2.554592 4.506142 5.763561 5.427202 44 H 4.183928 2.295709 6.144184 3.359258 2.073761 45 H 3.538218 3.824544 6.766967 2.722165 2.044085 46 H 4.193705 4.642465 5.468662 2.622915 5.180892 47 H 3.433600 4.388277 6.570022 3.939667 5.961082 48 H 4.592860 3.472154 4.882126 3.366748 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445435 6.432284 0.000000 9 N 9.148953 11.236771 7.628258 0.000000 10 C 1.317531 1.358383 5.738689 9.920592 0.000000 11 C 2.200636 1.319478 5.665616 11.311609 2.087734 12 C 2.439810 3.603077 3.364711 10.017488 3.477163 13 C 3.301371 4.419051 2.967198 10.000023 4.296939 14 C 4.615413 5.900607 2.476453 10.045429 5.733858 15 C 5.743491 6.938281 3.180591 10.374799 6.788618 16 C 4.729362 6.442419 1.300655 8.885592 5.999037 17 C 6.068454 8.067886 2.302817 7.749418 7.380606 18 C 5.263808 7.382196 1.381663 6.857085 6.566943 19 C 8.224560 10.370122 6.488164 1.157399 9.081517 20 C 5.637242 7.870883 2.467399 5.383595 6.858433 21 C 6.540840 8.785808 3.729556 4.825826 7.716662 22 C 7.254953 9.500007 4.874470 3.505100 8.323123 23 C 7.173971 9.384072 5.086556 2.591376 8.151127 24 C 6.357946 8.530701 4.254260 3.505678 7.339386 25 C 5.537104 7.735405 2.876107 4.827062 6.652145 26 C 4.023324 4.375621 4.426853 11.337588 4.658123 27 C 4.395867 4.489825 5.188399 11.515015 4.783790 28 C 5.476621 5.062889 6.534336 12.830377 5.627671 29 C 6.166651 5.514151 7.205117 13.913650 6.297659 30 C 5.907872 5.417567 6.682014 13.776849 6.202426 31 C 4.903366 4.866220 5.356598 12.553531 5.430356 32 H 2.098286 2.150987 6.361077 9.624405 1.081058 33 H 3.229561 2.145914 6.159642 12.257467 3.146780 34 H 3.249709 5.038602 1.920252 8.151127 4.392307 35 H 5.092180 6.131805 3.316642 10.936986 6.147895 36 H 6.943323 8.962443 3.345266 7.701446 8.239948 37 H 6.911529 9.106871 4.065526 5.629609 8.110458 38 H 8.082563 10.305755 5.830638 3.487252 9.117822 39 H 6.613456 8.677580 4.894414 3.488349 7.476024 40 H 5.131497 7.227751 2.532283 5.640029 6.225359 41 H 4.191334 4.563362 4.939784 10.716841 4.592948 42 H 7.112024 6.238067 8.277742 14.915933 7.120666 43 H 6.701298 6.082824 7.437762 14.683435 6.967527 44 H 3.265996 3.955294 4.073834 10.944675 4.121077 45 H 2.527102 4.182702 2.756231 9.189187 3.751152 46 H 5.641192 6.969246 3.005561 9.657321 6.671616 47 H 6.641802 7.926100 3.474315 10.554141 7.748228 48 H 6.090600 6.952397 4.187114 11.338898 6.994834 11 12 13 14 15 11 C 0.000000 12 C 2.526159 0.000000 13 C 3.390889 1.551718 0.000000 14 C 4.799088 2.544447 1.563225 0.000000 15 C 5.897728 3.918833 2.562542 1.535152 0.000000 16 C 5.462598 2.976850 2.526403 1.506937 2.481673 17 C 7.239184 4.809189 4.825298 3.916773 4.665026 18 C 6.686327 4.391025 4.275047 3.672864 4.350984 19 C 10.358198 8.947768 8.922497 8.919797 9.277946 20 C 7.391525 5.362241 5.284938 4.937170 5.489379 21 C 8.368405 6.395511 6.522021 6.142993 6.775341 22 C 9.240785 7.469395 7.586154 7.340211 7.892894 23 C 9.242071 7.658064 7.620211 7.538626 7.942917 24 C 8.367351 6.821663 6.596233 6.599922 6.886174 25 C 7.399685 5.630686 5.345119 5.240331 5.575316 26 C 3.313103 2.515594 1.525464 2.537325 2.998015 27 C 3.738589 3.583923 2.536353 3.621036 3.662674 28 C 4.396241 4.719031 3.806062 4.763664 4.651952 29 C 4.696311 5.076519 4.348397 5.118542 5.091922 30 C 4.359231 4.386268 3.844259 4.417088 4.634278 31 C 3.669148 3.103770 2.557284 3.122677 3.614980 32 H 3.131436 4.463970 5.221957 6.637851 7.638962 33 H 1.080374 2.860665 3.597862 4.874959 5.922378 34 H 4.401339 2.663892 1.930568 2.482080 3.077289 35 H 4.910093 2.738186 2.163837 1.091726 2.153322 36 H 8.162109 5.770335 5.884833 4.952560 5.661541 37 H 8.609003 6.547748 6.810694 6.305308 7.047600 38 H 10.072674 8.327378 8.545182 8.269048 8.869981 39 H 8.617271 7.278172 6.938174 7.076302 7.229270 40 H 6.859425 5.149587 4.633931 4.619267 4.804860 41 H 4.034288 3.830414 2.733402 3.865113 3.816603 42 H 5.526348 6.123470 5.431204 6.168421 6.054741 43 H 4.999837 5.062610 4.689742 5.088638 5.345050 44 H 2.720414 1.089663 2.184900 2.813173 4.225214 45 H 3.297676 1.089281 2.176740 2.737667 4.183383 46 H 6.079498 4.222577 2.784013 2.169330 1.091277 47 H 6.848211 4.710781 3.511998 2.171238 1.091848 48 H 5.883973 4.244498 2.834326 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737623 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473568 4.226196 0.000000 21 C 4.717581 3.027144 2.500937 3.716518 1.399110 22 C 5.973068 4.402210 3.771734 2.451992 2.418992 23 C 6.320154 5.196350 4.265721 1.433977 2.792219 24 C 5.542388 4.933605 3.763194 2.452139 2.418940 25 C 4.161015 3.753900 2.487154 3.717392 1.398328 26 C 3.869695 6.254462 5.761968 10.288616 6.767450 27 C 4.877324 7.243324 6.561832 10.530617 7.377982 28 C 6.126865 8.530678 7.910495 11.866270 8.755305 29 C 6.576016 8.989331 8.553997 12.910302 9.549340 30 C 5.870135 8.219044 7.962923 12.723018 9.093149 31 C 4.531436 6.861598 6.611905 11.479364 7.764593 32 H 6.785368 7.984066 7.082168 8.879606 7.163092 33 H 5.739893 7.647444 7.230513 11.273916 8.085398 34 H 2.440859 4.190202 3.175597 7.094738 3.780945 35 H 2.120346 4.267093 4.331985 9.797986 5.703129 36 H 3.489498 1.079292 2.205135 6.597054 2.932770 37 H 4.820248 2.742033 2.723898 4.581619 2.158303 38 H 6.858819 5.066165 4.644152 2.672939 3.401457 39 H 6.184472 5.870678 4.631904 2.673275 3.401496 40 H 3.784516 4.022157 2.686836 4.590174 2.148067 41 H 4.899782 7.145641 6.290697 9.775353 6.920511 42 H 7.639177 10.054602 9.629527 13.928275 10.619144 43 H 6.510897 8.775360 8.659506 13.611561 9.864696 44 H 3.387669 5.160763 5.010515 9.858938 6.122994 45 H 2.569511 3.956077 3.547178 8.105952 4.479178 46 H 2.769338 4.791520 4.198244 8.597419 5.102226 47 H 2.685137 4.464743 4.392178 9.447912 5.588109 48 H 3.436931 5.698754 5.407223 10.257805 6.537322 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398244 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410198 2.784513 2.405881 1.384470 0.000000 26 C 8.031943 9.070968 9.025997 7.925366 6.718693 27 C 8.702540 9.609488 9.366228 8.152160 7.069783 28 C 10.082643 10.990908 10.725155 9.490140 8.430814 29 C 10.839185 11.846403 11.706892 10.527262 9.387409 30 C 10.316667 11.422786 11.445321 10.360631 9.133103 31 C 8.963137 10.092024 10.174028 9.140588 7.882421 32 H 7.931292 8.369775 8.092831 7.334813 6.839108 33 H 9.088256 10.046339 10.106789 9.216389 8.167920 34 H 5.105342 5.995999 5.839454 4.726911 3.539265 35 H 6.797055 8.065465 8.393866 7.543032 6.170820 36 H 2.929224 4.246287 5.260325 5.271265 4.275220 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263983 9.056687 8.681816 7.414839 6.433359 42 H 11.915902 12.912384 12.744493 11.544437 10.426033 43 H 11.040908 12.199108 12.305219 11.267210 10.007194 44 H 7.076942 8.229148 8.540064 7.772000 6.543494 45 H 5.409974 6.503171 6.798028 6.086254 4.904893 46 H 6.455334 7.445029 7.325364 6.172328 4.940675 47 H 6.782543 7.941412 8.097209 7.135641 5.821602 48 H 7.837357 8.942435 8.944976 7.838048 6.554906 26 27 28 29 30 26 C 0.000000 27 C 1.392551 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626643 5.613886 6.430982 7.190911 7.201827 33 H 3.165180 3.687963 4.092617 4.082437 3.605936 34 H 3.200441 3.617293 4.999642 5.880573 5.636137 35 H 2.762627 4.037354 4.989106 5.046191 4.094161 36 H 7.309003 8.318975 9.601101 10.029736 9.215626 37 H 8.331637 9.142705 10.508568 11.151189 10.504517 38 H 10.046273 10.630541 12.013709 12.839170 12.369068 39 H 8.149334 8.192180 9.477638 10.607337 10.582083 40 H 5.905064 6.139515 7.478497 8.484788 8.322925 41 H 2.145753 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144059 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739794 3.987827 4.920180 4.975282 4.040013 45 H 3.460993 4.488566 5.708035 6.129144 5.423378 46 H 3.319636 3.649074 4.727896 5.433648 5.217459 47 H 4.007903 4.724304 5.633941 5.957156 5.405165 48 H 2.671985 3.194761 3.927423 4.236650 3.850502 31 32 33 34 35 31 C 0.000000 32 H 6.467274 0.000000 33 H 3.108955 4.161364 0.000000 34 H 4.434619 5.022901 4.980529 0.000000 35 H 2.827859 7.126651 4.780458 3.484034 0.000000 36 H 7.860852 8.794929 8.574664 5.230839 5.211450 37 H 9.129087 8.392456 9.261829 5.633146 6.806458 38 H 11.022885 9.122486 10.880961 7.018214 8.931573 39 H 9.437839 7.381314 9.492925 5.012891 8.081814 40 H 7.130804 6.478519 7.590155 2.756905 5.632910 41 H 3.363411 5.279534 4.250966 3.182696 4.521245 42 H 3.383811 7.969341 4.846786 6.933347 6.052374 43 H 2.132492 7.987644 4.103467 6.554139 4.562659 44 H 2.799889 5.158748 2.678223 3.644675 2.561446 45 H 4.098894 4.602182 3.784175 2.559224 3.028722 46 H 4.242263 7.414806 6.258630 2.654003 3.060110 47 H 4.428915 8.595973 6.840324 3.882248 2.514210 48 H 3.069594 7.888033 5.750200 3.754969 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316977 0.000000 38 H 4.708595 2.455995 0.000000 39 H 6.282683 4.951682 4.298160 0.000000 40 H 4.744362 4.292282 4.950941 2.470236 0.000000 41 H 8.221591 8.815421 10.100101 7.352228 5.457125 42 H 11.091006 12.233446 13.910339 11.583507 9.503159 43 H 9.723075 11.144939 13.113517 11.541498 9.239401 44 H 6.056430 7.087530 9.033023 8.286842 6.107749 45 H 4.864551 5.513204 7.319037 6.656107 4.598624 46 H 5.799077 6.885527 8.469006 6.399597 4.061913 47 H 5.351707 6.962969 8.869534 7.555340 5.164381 48 H 6.691914 8.110880 9.929664 8.105709 5.719918 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478588 5.974384 4.513721 0.000000 45 H 4.571400 7.186902 6.069416 1.770147 0.000000 46 H 3.490842 6.387380 6.050832 4.763309 4.411463 47 H 4.893557 6.870283 5.983377 4.909284 4.829052 48 H 3.557925 5.131725 4.545101 4.417890 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299188 0.0724518 0.0654870 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4531732197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000012 -0.000017 0.000016 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 708. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1455. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3404 3292. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000100 0.000000767 0.000000161 2 9 0.000000512 0.000000993 0.000000610 3 9 -0.000000393 0.000000426 -0.000000054 4 8 -0.000000149 -0.000000085 0.000000006 5 7 0.000000702 0.000000079 0.000000159 6 7 0.000000718 -0.000000464 0.000000309 7 7 0.000000801 -0.000000312 0.000000458 8 7 -0.000000266 -0.000000152 0.000000040 9 7 -0.000000536 -0.000002054 -0.000001190 10 6 0.000000929 -0.000001130 0.000000312 11 6 0.000001204 -0.000000114 0.000000634 12 6 0.000000304 -0.000000299 0.000000414 13 6 0.000000176 0.000000825 0.000000130 14 6 -0.000000311 0.000000313 0.000000345 15 6 -0.000000398 0.000000961 -0.000000000 16 6 -0.000000372 0.000000657 0.000000029 17 6 -0.000000166 0.000000292 -0.000000015 18 6 -0.000000003 0.000000002 -0.000000406 19 6 -0.000000310 -0.000001835 -0.000000813 20 6 -0.000000207 -0.000000527 -0.000000178 21 6 -0.000000118 -0.000000688 -0.000000460 22 6 0.000000011 -0.000001148 -0.000000551 23 6 -0.000000536 -0.000001235 -0.000000809 24 6 -0.000000529 -0.000001158 -0.000000763 25 6 -0.000000323 -0.000000819 -0.000000543 26 6 -0.000000184 0.000000480 0.000000423 27 6 0.000000055 0.000000341 -0.000000134 28 6 -0.000000057 0.000000512 0.000000223 29 6 -0.000000104 0.000001007 0.000000247 30 6 0.000000259 0.000001125 0.000000440 31 6 -0.000000130 0.000001115 0.000000745 32 1 0.000001026 -0.000001043 0.000000172 33 1 0.000000887 0.000000176 0.000000642 34 1 -0.000000147 -0.000000194 -0.000000205 35 1 -0.000000116 0.000000956 0.000000275 36 1 0.000000007 0.000000235 0.000000070 37 1 0.000000062 -0.000000467 -0.000000156 38 1 -0.000000028 -0.000001206 -0.000000500 39 1 -0.000000667 -0.000001376 -0.000000906 40 1 -0.000000588 -0.000000610 -0.000000568 41 1 -0.000000262 0.000000088 -0.000000173 42 1 -0.000000068 0.000001098 0.000000424 43 1 0.000000284 0.000001400 0.000000731 44 1 0.000000623 0.000000493 0.000000489 45 1 0.000000547 0.000000064 0.000000362 46 1 -0.000000820 0.000000515 -0.000000316 47 1 -0.000000794 0.000000993 -0.000000088 48 1 -0.000000627 0.000001005 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002054 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000083 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 74 DE= 3.87D-11 DEPred=-2.20D-11 R=-1.76D+00 Trust test=-1.76D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00237 0.00275 0.00302 0.00419 0.00579 Eigenvalues --- 0.00846 0.00998 0.01295 0.01584 0.01647 Eigenvalues --- 0.01826 0.01922 0.02048 0.02121 0.02125 Eigenvalues --- 0.02176 0.02188 0.02217 0.02223 0.02233 Eigenvalues --- 0.02237 0.02240 0.02259 0.02264 0.02277 Eigenvalues --- 0.02294 0.02300 0.02313 0.02357 0.02456 Eigenvalues --- 0.02513 0.02640 0.02779 0.03256 0.04349 Eigenvalues --- 0.04694 0.04960 0.05172 0.05450 0.05529 Eigenvalues --- 0.05612 0.05997 0.06738 0.06835 0.07276 Eigenvalues --- 0.07355 0.08353 0.08558 0.09547 0.12725 Eigenvalues --- 0.14899 0.15410 0.15849 0.15962 0.15993 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16020 0.16071 0.16274 0.17351 0.17467 Eigenvalues --- 0.18810 0.19363 0.21254 0.22011 0.22032 Eigenvalues --- 0.22602 0.23050 0.23251 0.23417 0.23727 Eigenvalues --- 0.24105 0.24541 0.24860 0.24985 0.25000 Eigenvalues --- 0.25120 0.25498 0.25776 0.25942 0.26957 Eigenvalues --- 0.28730 0.29485 0.30032 0.30252 0.31184 Eigenvalues --- 0.32761 0.33348 0.34059 0.34559 0.34638 Eigenvalues --- 0.34719 0.34822 0.34960 0.35131 0.35503 Eigenvalues --- 0.35533 0.35568 0.35597 0.35606 0.35697 Eigenvalues --- 0.35859 0.35998 0.36033 0.36306 0.36463 Eigenvalues --- 0.38334 0.40523 0.40668 0.42349 0.42762 Eigenvalues --- 0.43298 0.43696 0.45882 0.46122 0.46703 Eigenvalues --- 0.47080 0.47251 0.47418 0.47749 0.48079 Eigenvalues --- 0.48539 0.48753 0.49800 0.51288 0.51873 Eigenvalues --- 0.52858 0.53247 0.54030 0.55946 0.60065 Eigenvalues --- 0.64221 0.66914 1.30543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.11057722D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37384427D-03 Quartic linear search produced a step of -0.82312. Iteration 1 RMS(Cart)= 0.00003641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 0.00000 -0.00000 2.56430 R4 2.54415 -0.00000 -0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 -0.00000 0.00000 0.00000 2.65924 R6 1.84678 -0.00000 -0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 -0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 -0.00000 0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 -0.00000 0.00000 2.04290 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 -0.00000 0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 -0.00000 0.00000 2.78464 R32 2.70982 0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 -0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 0.00000 0.00000 -0.00000 0.00000 2.64246 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 -0.00000 0.00000 2.04823 R37 2.64230 -0.00000 -0.00000 0.00000 -0.00000 2.64230 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64075 -0.00000 -0.00000 0.00000 0.00000 2.64075 R40 2.61627 -0.00000 -0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 -0.00000 0.00000 2.63154 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 0.00000 2.61332 R48 2.62497 0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56249 -0.00000 0.00000 -0.00000 0.00000 1.56249 A2 1.86281 0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 -0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 0.00000 0.00000 -0.00000 0.00000 1.79151 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 0.00000 -0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 -0.00000 -0.00000 0.00000 0.00000 2.00639 A10 2.12462 0.00000 0.00000 -0.00000 0.00000 2.12462 A11 2.15215 -0.00000 -0.00000 0.00000 -0.00000 2.15215 A12 1.92917 0.00000 0.00000 -0.00000 0.00000 1.92917 A13 2.14576 -0.00000 -0.00000 0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 -0.00000 -0.00000 0.00000 -0.00000 1.89735 A17 1.85714 -0.00000 -0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 -0.00000 0.00000 0.00000 1.92679 A19 1.91597 -0.00000 0.00000 -0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 -0.00000 0.00000 1.89647 A21 1.91525 0.00000 -0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 -0.00000 0.00000 0.00000 0.00000 1.86985 A24 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A25 1.91406 -0.00000 0.00000 0.00000 0.00000 1.91406 A26 1.92793 0.00000 -0.00000 0.00000 -0.00000 1.92793 A27 1.94766 0.00000 -0.00000 -0.00000 -0.00000 1.94766 A28 1.93272 -0.00000 -0.00000 -0.00000 -0.00000 1.93272 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 -0.00000 0.00000 1.90809 A31 1.90145 -0.00000 -0.00000 0.00000 0.00000 1.90145 A32 1.89019 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92382 0.00000 0.00000 -0.00000 0.00000 1.92382 A34 1.92587 0.00000 -0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 -0.00000 -0.00000 0.00000 -0.00000 1.93359 A36 1.89594 -0.00000 -0.00000 -0.00000 -0.00000 1.89594 A37 1.89557 -0.00000 -0.00000 0.00000 -0.00000 1.89557 A38 1.88809 -0.00000 -0.00000 0.00000 -0.00000 1.88809 A39 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.196451D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978047 7.926436 6.673597 2 9 0 -1.989419 10.819158 2.821703 3 9 0 2.367578 9.376288 -0.054888 4 8 0 1.084486 8.418453 4.469841 5 7 0 1.125864 11.197420 5.089303 6 7 0 2.143089 10.918432 5.935861 7 7 0 2.702419 12.622714 4.566916 8 7 0 -0.492321 7.381529 6.489979 9 7 0 3.769263 4.254699 11.990173 10 6 0 3.060276 11.796386 5.583934 11 6 0 1.480543 12.212796 4.284057 12 6 0 -0.101837 10.427952 5.115857 13 6 0 -0.055091 9.191363 4.179647 14 6 0 -1.351166 8.339218 4.373845 15 6 0 -1.368862 7.117863 3.443969 16 6 0 -1.478309 7.879558 5.803322 17 6 0 -2.193839 7.228711 8.034144 18 6 0 -0.874521 7.012771 7.765491 19 6 0 2.985376 4.722524 11.278671 20 6 0 0.121030 6.429867 8.682283 21 6 0 -0.114483 6.371365 10.060187 22 6 0 0.818191 5.810048 10.914168 23 6 0 2.013888 5.301888 10.397287 24 6 0 2.264440 5.361965 9.023820 25 6 0 1.322517 5.922457 8.178015 26 6 0 0.069755 9.649395 2.729937 27 6 0 1.178925 9.295023 1.966155 28 6 0 1.283341 9.734475 0.658321 29 6 0 0.320493 10.524931 0.057865 30 6 0 -0.791308 10.885711 0.808372 31 6 0 -0.893043 10.445735 2.114681 32 1 0 4.018726 11.847747 6.081348 33 1 0 0.825709 12.618014 3.526298 34 1 0 0.912958 7.973635 5.322939 35 1 0 -2.207701 8.974690 4.140630 36 1 0 -2.744104 7.002929 8.934756 37 1 0 -1.027589 6.782116 10.475287 38 1 0 0.628837 5.770800 11.980414 39 1 0 3.191738 4.967811 8.624684 40 1 0 1.511310 5.963680 7.112574 41 1 0 1.953985 8.677629 2.398866 42 1 0 0.440837 10.847473 -0.969075 43 1 0 -1.579817 11.502641 0.394561 44 1 0 -0.929724 11.081083 4.841285 45 1 0 -0.240088 10.104679 6.146835 46 1 0 -0.486686 6.499195 3.616886 47 1 0 -2.259802 6.513965 3.627451 48 1 0 -1.377174 7.427791 2.397712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917552 0.000000 3 F 8.714946 5.416648 0.000000 4 O 4.647881 4.234222 4.799681 0.000000 5 N 5.481917 3.871703 5.596524 2.847473 0.000000 6 N 5.976816 5.175467 6.190127 3.085409 1.352495 7 N 7.665561 5.320896 5.657957 4.505879 2.188579 8 N 2.551367 5.245460 7.415751 2.764505 4.375093 9 N 9.342046 12.661571 13.163543 9.005569 10.139573 10 C 7.254324 5.838178 6.175194 4.068830 2.084555 11 C 6.630370 4.015140 5.259188 3.819478 1.343579 12 C 4.117854 2.996523 5.825858 2.421319 1.449150 13 C 4.045182 2.869730 4.882091 1.407210 2.499278 14 C 2.847102 2.994431 5.875224 2.438831 3.849270 15 C 3.697805 3.804194 5.594951 2.960214 5.057031 16 C 1.734587 4.218120 7.165869 2.938792 4.277820 17 C 1.718397 6.332665 9.531582 4.986698 5.953416 18 C 2.540047 6.338188 8.789525 4.083499 5.354887 19 C 8.187440 11.551530 12.267386 7.977057 9.148243 20 C 3.984823 7.620123 9.490339 4.756826 6.053821 21 C 4.699705 8.700224 10.839969 6.072896 7.038391 22 C 6.072311 9.922794 11.637820 6.957301 7.940245 23 C 6.758219 10.190987 11.223804 6.761019 7.982517 24 C 6.291560 9.292069 9.927153 5.610093 7.129468 25 C 4.977354 7.977261 8.988982 4.476295 6.115885 26 C 5.273532 2.370014 3.620750 2.360542 3.013031 27 C 6.427555 3.618474 2.346085 2.654381 3.657319 28 C 7.590255 4.070346 1.346305 4.037219 4.668898 29 C 7.835844 3.614009 2.350033 4.948380 5.139672 30 C 6.923872 2.343800 3.605848 4.797116 4.700966 31 C 5.610510 1.356969 4.059852 3.683378 3.672791 32 H 8.042529 6.912387 6.818196 4.792366 3.126616 33 H 6.810650 3.414277 5.070606 4.312024 2.133346 34 H 4.119032 4.772524 5.744943 0.977272 3.239245 35 H 2.847489 2.277999 6.220678 3.355038 4.117422 36 H 2.453657 7.245866 10.610176 6.049569 6.881709 37 H 4.423415 8.706330 11.364043 6.572963 7.289794 38 H 6.768950 10.780685 12.683503 7.976615 8.785366 39 H 7.115227 9.734333 9.769794 5.797427 7.454849 40 H 4.919292 7.364941 7.984460 3.632097 5.624432 41 H 6.569822 4.507258 2.584588 2.261003 3.778039 42 H 8.867449 4.502992 2.590840 5.991346 6.107017 43 H 7.360067 2.554592 4.506142 5.763561 5.427197 44 H 4.183873 2.295708 6.144188 3.359257 2.073762 45 H 3.538169 3.824545 6.766967 2.722161 2.044084 46 H 4.193731 4.642478 5.468676 2.622911 5.180892 47 H 3.433651 4.388283 6.570020 3.939665 5.961082 48 H 4.592889 3.472173 4.882116 3.366734 5.264975 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445460 6.432306 0.000000 9 N 9.149015 11.236840 7.628256 0.000000 10 C 1.317531 1.358383 5.738713 9.920665 0.000000 11 C 2.200636 1.319478 5.665635 11.311665 2.087734 12 C 2.439810 3.603078 3.364726 10.017519 3.477164 13 C 3.301371 4.419051 2.967205 10.000032 4.296938 14 C 4.615416 5.900608 2.476450 10.045423 5.733860 15 C 5.743488 6.938280 3.180569 10.374759 6.788615 16 C 4.729360 6.442415 1.300655 8.885591 5.999035 17 C 6.068425 8.067855 2.302816 7.749419 7.380576 18 C 5.263811 7.382198 1.381662 6.857085 6.566947 19 C 8.224618 10.370185 6.488163 1.157399 9.081584 20 C 5.637266 7.870906 2.467399 5.383595 6.858459 21 C 6.540834 8.785803 3.729555 4.825827 7.716656 22 C 7.254963 9.500018 4.874468 3.505100 8.323135 23 C 7.174021 9.384124 5.086555 2.591376 8.151183 24 C 6.358030 8.530786 4.254259 3.505678 7.339479 25 C 5.537180 7.735478 2.876107 4.827062 6.652226 26 C 4.023322 4.375619 4.426857 11.337595 4.658120 27 C 4.395866 4.489824 5.188401 11.515018 4.783787 28 C 5.476618 5.062887 6.534337 12.830379 5.627667 29 C 6.166647 5.514146 7.205118 13.913655 6.297654 30 C 5.907868 5.417560 6.682016 13.776857 6.202420 31 C 4.903362 4.866214 5.356601 12.553540 5.430350 32 H 2.098286 2.150987 6.361103 9.624490 1.081058 33 H 3.229561 2.145914 6.159658 12.257517 3.146780 34 H 3.249727 5.038619 1.920256 8.151133 4.392325 35 H 5.092186 6.131809 3.316645 10.936989 6.147900 36 H 6.943284 8.962401 3.345266 7.701447 8.239907 37 H 6.911490 9.106832 4.065524 5.629609 8.110417 38 H 8.082555 10.305747 5.830636 3.487253 9.117814 39 H 6.613571 8.677699 4.894414 3.488349 7.476154 40 H 5.131605 7.227853 2.532283 5.640030 6.225472 41 H 4.191335 4.563364 4.939786 10.716842 4.592949 42 H 7.112020 6.238062 8.277743 14.915937 7.120661 43 H 6.701294 6.082816 7.437764 14.683444 6.967520 44 H 3.265996 3.955296 4.073845 10.944705 4.121077 45 H 2.527100 4.182701 2.756250 9.189219 3.751150 46 H 5.641189 6.969249 3.005529 9.657266 6.671614 47 H 6.641802 7.926099 3.474294 10.554099 7.748227 48 H 6.090593 6.952392 4.187093 11.338854 6.994826 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390889 1.551717 0.000000 14 C 4.799088 2.544448 1.563226 0.000000 15 C 5.897729 3.918833 2.562542 1.535151 0.000000 16 C 5.462593 2.976843 2.526401 1.506936 2.481674 17 C 7.239153 4.809159 4.825287 3.916773 4.665038 18 C 6.686327 4.391021 4.275045 3.672862 4.350974 19 C 10.358249 8.947797 8.922506 8.919792 9.277909 20 C 7.391544 5.362252 5.284942 4.937167 5.489358 21 C 8.368398 6.395503 6.522014 6.142989 6.775327 22 C 9.240793 7.469397 7.586151 7.340206 7.892874 23 C 9.242114 7.658089 7.620219 7.538621 7.942883 24 C 8.367421 6.821706 6.596251 6.599918 6.886131 25 C 7.399746 5.630727 5.345138 5.240327 5.575277 26 C 3.313101 2.515594 1.525463 2.537325 2.998019 27 C 3.738589 3.583923 2.536354 3.621036 3.662674 28 C 4.396240 4.719031 3.806062 4.763664 4.651954 29 C 4.696308 5.076520 4.348396 5.118542 5.091928 30 C 4.359226 4.386267 3.844259 4.417088 4.634287 31 C 3.669143 3.103769 2.557283 3.122678 3.614989 32 H 3.131436 4.463971 5.221956 6.637853 7.638958 33 H 1.080374 2.860666 3.597862 4.874959 5.922380 34 H 4.401354 2.663901 1.930570 2.482074 3.077268 35 H 4.910096 2.738193 2.163839 1.091726 2.153322 36 H 8.162068 5.770299 5.884819 4.952560 5.661558 37 H 8.608968 6.547719 6.810676 6.305304 7.047597 38 H 10.072667 8.327370 8.545173 8.269043 8.869965 39 H 8.617368 7.278231 6.938202 7.076298 7.229219 40 H 6.859512 5.149646 4.633963 4.619262 4.804809 41 H 4.034291 3.830415 2.733403 3.865112 3.816599 42 H 5.526345 6.123470 5.431204 6.168421 6.054747 43 H 4.999831 5.062610 4.689741 5.088638 5.345061 44 H 2.720416 1.089663 2.184900 2.813173 4.225216 45 H 3.297676 1.089281 2.176740 2.737671 4.183382 46 H 6.079502 4.222577 2.784016 2.169331 1.091277 47 H 6.848211 4.710781 3.511998 2.171237 1.091848 48 H 5.883971 4.244498 2.834322 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542387 4.933604 3.763194 2.452139 2.418940 25 C 4.161014 3.753899 2.487154 3.717392 1.398328 26 C 3.869692 6.254453 5.761966 10.288622 6.767452 27 C 4.877324 7.243319 6.561830 10.530620 7.377983 28 C 6.126864 8.530674 7.910494 11.866272 8.755305 29 C 6.576014 8.989324 8.553995 12.910307 9.549341 30 C 5.870132 8.219034 7.962920 12.723025 9.093150 31 C 4.531432 6.861586 6.611902 11.479373 7.764595 32 H 6.785367 7.984038 7.082174 8.879683 7.163122 33 H 5.739887 7.647413 7.230511 11.273962 8.085413 34 H 2.440856 4.190195 3.175595 7.094743 3.780947 35 H 2.120347 4.267093 4.331988 9.797989 5.703133 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820247 2.742037 2.723899 4.581619 2.158302 38 H 6.858818 5.066167 4.644152 2.672939 3.401457 39 H 6.184472 5.870677 4.631904 2.673275 3.401496 40 H 3.784515 4.022154 2.686834 4.590174 2.148067 41 H 4.899783 7.145639 6.290696 9.775354 6.920511 42 H 7.639175 10.054596 9.629525 13.928279 10.619144 43 H 6.510893 8.775348 8.659503 13.611570 9.864697 44 H 3.387657 5.160727 5.010508 9.858966 6.123002 45 H 2.569505 3.956042 3.547175 8.105982 4.479190 46 H 2.769335 4.791527 4.198225 8.597367 5.102192 47 H 2.685143 4.464768 4.392174 9.447873 5.588091 48 H 3.436932 5.698766 5.407213 10.257765 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031935 9.070963 9.026002 7.925381 6.718708 27 C 8.702530 9.609481 9.366230 8.152173 7.069797 28 C 10.082634 10.990900 10.725157 9.490152 8.430826 29 C 10.839177 11.846398 11.706895 10.527274 9.387420 30 C 10.316661 11.422782 11.445326 10.360645 9.133115 31 C 8.963131 10.092021 10.174034 9.140603 7.882435 32 H 7.931288 8.369789 8.092896 7.334919 6.839197 33 H 9.088250 10.046346 10.106827 9.216450 8.167973 34 H 5.105333 5.995993 5.839459 4.726928 3.539284 35 H 6.797059 8.065469 8.393869 7.543035 6.170822 36 H 2.929227 4.246290 5.260325 5.271263 4.275217 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263973 9.056678 8.681817 7.414852 6.433373 42 H 11.915894 12.912378 12.744496 11.544448 10.426044 43 H 11.040902 12.199106 12.305226 11.267224 10.007205 44 H 7.076934 8.229150 8.540087 7.772039 6.543529 45 H 5.409966 6.503174 6.798055 6.086300 4.904937 46 H 6.455307 7.444995 7.325315 6.172270 4.940621 47 H 6.782537 7.941397 8.097174 7.135591 5.821557 48 H 7.837342 8.942412 8.944940 7.838003 6.554866 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626640 5.613883 6.430978 7.190905 7.201821 33 H 3.165179 3.687964 4.092617 4.082434 3.605931 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762624 4.037350 4.989100 5.046185 4.094156 36 H 7.308992 8.318970 9.601095 10.029728 9.215613 37 H 8.331620 9.142687 10.508551 11.151173 10.504502 38 H 10.046263 10.630528 12.013696 12.839159 12.369060 39 H 8.149358 8.192203 9.477658 10.607357 10.582104 40 H 5.905089 6.139540 7.478520 8.484809 8.322945 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739796 3.987830 4.920183 4.975285 4.040015 45 H 3.460994 4.488566 5.708035 6.129144 5.423379 46 H 3.319648 3.649086 4.727911 5.433665 5.217477 47 H 4.007903 4.724302 5.633940 5.957156 5.405168 48 H 2.671985 3.194752 3.927418 4.236654 3.850514 31 32 33 34 35 31 C 0.000000 32 H 6.467269 0.000000 33 H 3.108950 4.161364 0.000000 34 H 4.434619 5.022920 4.980541 0.000000 35 H 2.827856 7.126657 4.780459 3.484032 0.000000 36 H 7.860837 8.794889 8.574623 5.230832 5.211450 37 H 9.129071 8.392413 9.261796 5.633128 6.806462 38 H 11.022877 9.122478 10.880955 7.018204 8.931577 39 H 9.437862 7.381462 9.493010 5.012917 8.081817 40 H 7.130825 6.478642 7.590230 2.756944 5.632910 41 H 3.363411 5.279534 4.250970 3.182694 4.521241 42 H 3.383811 7.969335 4.846784 6.933345 6.052368 43 H 2.132492 7.987636 4.103461 6.554138 4.562654 44 H 2.799890 5.158748 2.678226 3.644681 2.561452 45 H 4.098894 4.602181 3.784176 2.559232 3.028734 46 H 4.242278 7.414803 6.258636 2.653976 3.060111 47 H 4.428919 8.595973 6.840324 3.882231 2.514207 48 H 3.069605 7.888024 5.750201 3.754944 2.473951 36 37 38 39 40 36 H 0.000000 37 H 2.316985 0.000000 38 H 4.708599 2.455996 0.000000 39 H 6.282681 4.951682 4.298160 0.000000 40 H 4.744358 4.292282 4.950942 2.470237 0.000000 41 H 8.221589 8.815403 10.100085 7.352250 5.457153 42 H 11.090998 12.233430 13.910327 11.583526 9.503178 43 H 9.723061 11.144925 13.113510 11.541519 9.239419 44 H 6.056386 7.087501 9.033016 8.286896 6.107799 45 H 4.864510 5.513173 7.319029 6.656168 4.598687 46 H 5.799088 6.885512 8.468975 6.399529 4.061846 47 H 5.351740 6.962982 8.869527 7.555277 5.164318 48 H 6.691931 8.110876 9.929646 8.105655 5.719867 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478591 5.974386 4.513723 0.000000 45 H 4.571400 7.186902 6.069417 1.770147 0.000000 46 H 3.490848 6.387399 6.050850 4.763311 4.411458 47 H 4.893553 6.870283 5.983381 4.909284 4.829054 48 H 3.557909 5.131730 4.545117 4.417896 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299192 0.0724515 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4531864758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40162.chk" B after Tr= -0.000026 0.000009 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000030 0.000018 -0.000016 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3133 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1283 220. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000139 0.000000575 0.000000160 2 9 0.000000414 0.000001078 0.000000669 3 9 -0.000000416 0.000000413 -0.000000031 4 8 -0.000000128 -0.000000091 -0.000000094 5 7 0.000000700 -0.000000203 0.000000525 6 7 0.000000620 -0.000000588 0.000000084 7 7 0.000001063 -0.000000507 0.000000538 8 7 -0.000000239 0.000000189 -0.000000013 9 7 -0.000000503 -0.000002032 -0.000001148 10 6 0.000000932 -0.000000712 0.000000232 11 6 0.000000972 -0.000000126 0.000000559 12 6 0.000000507 0.000000183 0.000000389 13 6 0.000000001 0.000000359 0.000000196 14 6 -0.000000140 0.000000677 0.000000163 15 6 -0.000000626 0.000000807 -0.000000064 16 6 -0.000000090 0.000000387 0.000000145 17 6 -0.000000051 0.000000197 0.000000045 18 6 -0.000000107 -0.000000045 -0.000000289 19 6 -0.000000318 -0.000001854 -0.000000834 20 6 -0.000000224 -0.000000516 -0.000000329 21 6 -0.000000135 -0.000000754 -0.000000368 22 6 -0.000000230 -0.000001074 -0.000000503 23 6 -0.000000368 -0.000001295 -0.000000835 24 6 -0.000000470 -0.000001128 -0.000000800 25 6 -0.000000432 -0.000000692 -0.000000553 26 6 -0.000000007 0.000000510 0.000000305 27 6 -0.000000074 0.000000331 -0.000000010 28 6 -0.000000100 0.000000578 0.000000026 29 6 -0.000000027 0.000000951 0.000000351 30 6 0.000000187 0.000001144 0.000000527 31 6 -0.000000019 0.000001041 0.000000485 32 1 0.000000997 -0.000001122 0.000000191 33 1 0.000000876 0.000000230 0.000000633 34 1 -0.000000143 -0.000000120 -0.000000140 35 1 -0.000000011 0.000001007 0.000000362 36 1 -0.000000049 0.000000223 0.000000054 37 1 0.000000053 -0.000000540 -0.000000166 38 1 -0.000000053 -0.000001255 -0.000000496 39 1 -0.000000621 -0.000001311 -0.000000911 40 1 -0.000000530 -0.000000602 -0.000000555 41 1 -0.000000276 0.000000068 -0.000000147 42 1 -0.000000046 0.000001105 0.000000412 43 1 0.000000299 0.000001426 0.000000747 44 1 0.000000626 0.000000473 0.000000550 45 1 0.000000487 0.000000014 0.000000325 46 1 -0.000000767 0.000000555 -0.000000294 47 1 -0.000000757 0.000001028 -0.000000064 48 1 -0.000000641 0.000001021 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000449 RMS 0.000000076 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 75 DE= -1.91D-11 DEPred=-3.20D-11 R= 5.98D-01 Trust test= 5.98D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00138 0.00259 0.00301 0.00427 0.00581 Eigenvalues --- 0.00845 0.00993 0.01331 0.01585 0.01658 Eigenvalues --- 0.01826 0.01926 0.02040 0.02125 0.02127 Eigenvalues --- 0.02177 0.02188 0.02217 0.02224 0.02234 Eigenvalues --- 0.02237 0.02244 0.02259 0.02264 0.02278 Eigenvalues --- 0.02294 0.02300 0.02305 0.02360 0.02452 Eigenvalues --- 0.02513 0.02646 0.02779 0.03260 0.04352 Eigenvalues --- 0.04707 0.04986 0.05190 0.05475 0.05536 Eigenvalues --- 0.05612 0.05980 0.06739 0.06880 0.07243 Eigenvalues --- 0.07759 0.08425 0.08551 0.09564 0.12752 Eigenvalues --- 0.14987 0.15554 0.15857 0.15965 0.15993 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16014 Eigenvalues --- 0.16021 0.16071 0.16287 0.17360 0.17693 Eigenvalues --- 0.18827 0.19388 0.21216 0.22023 0.22066 Eigenvalues --- 0.22458 0.23038 0.23360 0.23461 0.23749 Eigenvalues --- 0.24104 0.24539 0.24875 0.24986 0.24999 Eigenvalues --- 0.25122 0.25542 0.25784 0.25959 0.27221 Eigenvalues --- 0.28723 0.29491 0.30119 0.30284 0.31538 Eigenvalues --- 0.32785 0.33402 0.34048 0.34593 0.34656 Eigenvalues --- 0.34725 0.34912 0.34965 0.35132 0.35510 Eigenvalues --- 0.35536 0.35570 0.35599 0.35610 0.35700 Eigenvalues --- 0.35862 0.36029 0.36036 0.36298 0.36471 Eigenvalues --- 0.38459 0.40586 0.40839 0.42319 0.42788 Eigenvalues --- 0.43348 0.43881 0.46021 0.46136 0.46714 Eigenvalues --- 0.47086 0.47263 0.47411 0.47762 0.48219 Eigenvalues --- 0.48576 0.48802 0.50030 0.51360 0.51859 Eigenvalues --- 0.52868 0.53410 0.54040 0.55993 0.60138 Eigenvalues --- 0.64485 0.66962 1.30702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.74153868D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. 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-0.00000 0.00000 0.00000 0.00022 D116 -3.14143 -0.00000 -0.00000 0.00000 0.00000 -3.14143 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00061 -0.00000 -0.00000 0.00000 0.00000 0.00061 D121 3.13817 -0.00000 -0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 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 0.000025 0.000004 NO Predicted change in Energy=-4.448899D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978061 7.926394 6.673580 2 9 0 -1.989413 10.819173 2.821715 3 9 0 2.367564 9.376282 -0.054897 4 8 0 1.084479 8.418436 4.469831 5 7 0 1.125878 11.197399 5.089310 6 7 0 2.143102 10.918398 5.935865 7 7 0 2.702442 12.622687 4.566933 8 7 0 -0.492324 7.381531 6.489975 9 7 0 3.769280 4.254761 11.990188 10 6 0 3.060294 11.796348 5.583944 11 6 0 1.480564 12.212779 4.284072 12 6 0 -0.101829 10.427941 5.115860 13 6 0 -0.055094 9.191356 4.179645 14 6 0 -1.351175 8.339219 4.373842 15 6 0 -1.368886 7.117873 3.443955 16 6 0 -1.478316 7.879549 5.803315 17 6 0 -2.193850 7.228674 8.034128 18 6 0 -0.874526 7.012759 7.765483 19 6 0 2.985389 4.722572 11.278682 20 6 0 0.121029 6.429869 8.682279 21 6 0 -0.114493 6.371358 10.060181 22 6 0 0.818186 5.810057 10.914167 23 6 0 2.013896 5.301921 10.397293 24 6 0 2.264457 5.362006 9.023828 25 6 0 1.322529 5.922483 8.178018 26 6 0 0.069752 9.649394 2.729937 27 6 0 1.178917 9.295017 1.966149 28 6 0 1.283332 9.734475 0.658317 29 6 0 0.320489 10.524942 0.057869 30 6 0 -0.791307 10.885728 0.808381 31 6 0 -0.893042 10.445746 2.114688 32 1 0 4.018746 11.847699 6.081358 33 1 0 0.825731 12.618006 3.526316 34 1 0 0.912953 7.973623 5.322932 35 1 0 -2.207705 8.974701 4.140636 36 1 0 -2.744117 7.002878 8.934736 37 1 0 -1.027609 6.782091 10.475277 38 1 0 0.628826 5.770802 11.980412 39 1 0 3.191765 4.967872 8.624697 40 1 0 1.511328 5.963713 7.112579 41 1 0 1.953973 8.677614 2.398855 42 1 0 0.440833 10.847489 -0.969070 43 1 0 -1.579812 11.502667 0.394576 44 1 0 -0.929710 11.081080 4.841291 45 1 0 -0.240083 10.104664 6.146836 46 1 0 -0.486712 6.499197 3.616861 47 1 0 -2.259828 6.513979 3.627438 48 1 0 -1.377204 7.427809 2.397701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917567 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647886 4.234222 4.799681 0.000000 5 N 5.481943 3.871702 5.596527 2.847473 0.000000 6 N 5.976841 5.175467 6.190132 3.085409 1.352495 7 N 7.665589 5.320898 5.657967 4.505881 2.188579 8 N 2.551367 5.245454 7.415750 2.764501 4.375076 9 N 9.342046 12.661554 13.163543 9.005560 10.139522 10 C 7.254350 5.838178 6.175202 4.068831 2.084555 11 C 6.630398 4.015141 5.259195 3.819480 1.343579 12 C 4.117880 2.996521 5.825858 2.421320 1.449150 13 C 4.045192 2.869730 4.882091 1.407210 2.499279 14 C 2.847100 2.994431 5.875223 2.438831 3.849270 15 C 3.697787 3.804190 5.594948 2.960217 5.057032 16 C 1.734587 4.218122 7.165868 2.938792 4.277822 17 C 1.718397 6.332671 9.531581 4.986701 5.953430 18 C 2.540047 6.338186 8.789524 4.083497 5.354879 19 C 8.187440 11.551514 12.267385 7.977050 9.148196 20 C 3.984823 7.620116 9.490338 4.756822 6.053799 21 C 4.699705 8.700217 10.839972 6.072897 7.038377 22 C 6.072310 9.922784 11.637822 6.957300 7.940220 23 C 6.758220 10.190973 11.223804 6.761012 7.982476 24 C 6.291561 9.292055 9.927149 5.610080 7.129418 25 C 4.977355 7.977250 8.988978 4.476282 6.115842 26 C 5.273540 2.370014 3.620750 2.360542 3.013032 27 C 6.427558 3.618475 2.346085 2.654380 3.657322 28 C 7.590258 4.070346 1.346305 4.037219 4.668901 29 C 7.835849 3.614009 2.350033 4.948380 5.139674 30 C 6.923880 2.343800 3.605849 4.797115 4.700967 31 C 5.610520 1.356969 4.059853 3.683378 3.672791 32 H 8.042553 6.912388 6.818206 4.792367 3.126617 33 H 6.810678 3.414279 5.070612 4.312026 2.133346 34 H 4.119038 4.772523 5.744945 0.977272 3.239236 35 H 2.847491 2.277999 6.220680 3.355037 4.117420 36 H 2.453657 7.245875 10.610175 6.049572 6.881727 37 H 4.423413 8.706325 11.364048 6.572969 7.289793 38 H 6.768949 10.780675 12.683507 7.976617 8.785346 39 H 7.115228 9.734318 9.769788 5.797410 7.454788 40 H 4.919294 7.364930 7.984452 3.632077 5.624381 41 H 6.569823 4.507258 2.584588 2.261003 3.778042 42 H 8.867453 4.502993 2.590841 5.991345 6.107019 43 H 7.360077 2.554592 4.506142 5.763561 5.427198 44 H 4.183906 2.295703 6.144185 3.359258 2.073761 45 H 3.538198 3.824540 6.766968 2.722164 2.044085 46 H 4.193715 4.642473 5.468667 2.622914 5.180893 47 H 3.433622 4.388281 6.570018 3.939666 5.961082 48 H 4.592872 3.472166 4.882117 3.366741 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445440 6.432289 0.000000 9 N 9.148953 11.236772 7.628257 0.000000 10 C 1.317531 1.358383 5.738694 9.920593 0.000000 11 C 2.200636 1.319478 5.665620 11.311609 2.087733 12 C 2.439810 3.603078 3.364713 10.017486 3.477164 13 C 3.301371 4.419053 2.967198 10.000020 4.296939 14 C 4.615414 5.900609 2.476451 10.045426 5.733860 15 C 5.743489 6.938283 3.180584 10.374790 6.788617 16 C 4.729360 6.442417 1.300655 8.885592 5.999036 17 C 6.068437 8.067868 2.302816 7.749419 7.380588 18 C 5.263801 7.382189 1.381662 6.857085 6.566936 19 C 8.224561 10.370123 6.488163 1.157399 9.081518 20 C 5.637239 7.870880 2.467399 5.383595 6.858430 21 C 6.540818 8.785785 3.729555 4.825827 7.716638 22 C 7.254933 9.499986 4.874469 3.505100 8.323102 23 C 7.173970 9.384072 5.086556 2.591377 8.151127 24 C 6.357966 8.530723 4.254261 3.505678 7.339409 25 C 5.537125 7.735427 2.876109 4.827062 6.652168 26 C 4.023323 4.375624 4.426852 11.337585 4.658123 27 C 4.395868 4.489832 5.188398 11.515012 4.783793 28 C 5.476622 5.062896 6.534335 12.830374 5.627674 29 C 6.166649 5.514154 7.205116 13.913647 6.297660 30 C 5.907869 5.417566 6.682013 13.776846 6.202424 31 C 4.903362 4.866218 5.356597 12.553527 5.430353 32 H 2.098287 2.150987 6.361083 9.624407 1.081058 33 H 3.229561 2.145914 6.159645 12.257467 3.146780 34 H 3.249716 5.038611 1.920252 8.151125 4.392315 35 H 5.092183 6.131808 3.316643 10.936986 6.147898 36 H 6.943301 8.962419 3.345265 7.701447 8.239924 37 H 6.911491 9.106831 4.065524 5.629609 8.110417 38 H 8.082532 10.305721 5.830636 3.487252 9.117788 39 H 6.613492 8.677620 4.894416 3.488349 7.476066 40 H 5.131539 7.227794 2.532285 5.640030 6.225404 41 H 4.191338 4.563372 4.939784 10.716839 4.592956 42 H 7.112023 6.238071 8.277741 14.915930 7.120667 43 H 6.701294 6.082821 7.437761 14.683431 6.967523 44 H 3.265996 3.955294 4.073835 10.944673 4.121077 45 H 2.527102 4.182701 2.756234 9.189185 3.751151 46 H 5.641191 6.969251 3.005550 9.657307 6.671617 47 H 6.641802 7.926102 3.474310 10.554136 7.748228 48 H 6.090596 6.952397 4.187106 11.338886 6.994831 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390891 1.551717 0.000000 14 C 4.799090 2.544448 1.563226 0.000000 15 C 5.897731 3.918833 2.562542 1.535152 0.000000 16 C 5.462596 2.976846 2.526402 1.506936 2.481674 17 C 7.239167 4.809173 4.825292 3.916773 4.665033 18 C 6.686320 4.391017 4.275043 3.672863 4.350982 19 C 10.358198 8.947766 8.922494 8.919795 9.277937 20 C 7.391522 5.362237 5.284936 4.937168 5.489374 21 C 8.368383 6.395493 6.522011 6.142989 6.775340 22 C 9.240766 7.469381 7.586145 7.340208 7.892891 23 C 9.242071 7.658061 7.620208 7.538624 7.942909 24 C 8.367369 6.821673 6.596238 6.599921 6.886162 25 C 7.399703 5.630698 5.345126 5.240331 5.575305 26 C 3.313105 2.515593 1.525463 2.537324 2.998016 27 C 3.738595 3.583924 2.536354 3.621035 3.662672 28 C 4.396247 4.719032 3.806062 4.763663 4.651951 29 C 4.696313 5.076519 4.348396 5.118541 5.091924 30 C 4.359230 4.386266 3.844258 4.417088 4.634283 31 C 3.669146 3.103767 2.557283 3.122678 3.614985 32 H 3.131435 4.463971 5.221957 6.637853 7.638961 33 H 1.080374 2.860666 3.597864 4.874961 5.922381 34 H 4.401347 2.663896 1.930569 2.482078 3.077280 35 H 4.910096 2.738189 2.163838 1.091726 2.153322 36 H 8.162087 5.770316 5.884825 4.952560 5.661550 37 H 8.608967 6.547719 6.810677 6.305303 7.047602 38 H 10.072645 8.327357 8.545169 8.269043 8.869980 39 H 8.617304 7.278191 6.938185 7.076303 7.229256 40 H 6.859462 5.149611 4.633947 4.619268 4.804843 41 H 4.034296 3.830416 2.733403 3.865112 3.816598 42 H 5.526351 6.123469 5.431204 6.168420 6.054742 43 H 4.999834 5.062608 4.689741 5.088638 5.345056 44 H 2.720414 1.089663 2.184899 2.813173 4.225214 45 H 3.297676 1.089281 2.176740 2.737669 4.183382 46 H 6.079503 4.222578 2.784015 2.169331 1.091277 47 H 6.848213 4.710781 3.511999 2.171237 1.091848 48 H 5.883975 4.244497 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737623 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717580 3.027145 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451992 2.418992 23 C 6.320154 5.196350 4.265720 1.433977 2.792219 24 C 5.542389 4.933605 3.763194 2.452139 2.418940 25 C 4.161016 3.753899 2.487154 3.717392 1.398328 26 C 3.869693 6.254456 5.761964 10.288613 6.767448 27 C 4.877323 7.243321 6.561829 10.530615 7.377980 28 C 6.126864 8.530675 7.910493 11.866268 8.755303 29 C 6.576014 8.989327 8.553994 12.910300 9.549338 30 C 5.870133 8.219038 7.962919 12.723015 9.093146 31 C 4.531433 6.861590 6.611901 11.479361 7.764590 32 H 6.785368 7.984049 7.082163 8.879608 7.163090 33 H 5.739891 7.647427 7.230506 11.273916 8.085394 34 H 2.440858 4.190198 3.175594 7.094736 3.780943 35 H 2.120347 4.267093 4.331986 9.797986 5.703130 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820246 2.742036 2.723898 4.581619 2.158303 38 H 6.858818 5.066167 4.644152 2.672938 3.401457 39 H 6.184474 5.870677 4.631904 2.673275 3.401496 40 H 3.784517 4.022154 2.686835 4.590174 2.148067 41 H 4.899782 7.145640 6.290695 9.775352 6.920510 42 H 7.639175 10.054598 9.629524 13.928273 10.619141 43 H 6.510895 8.775353 8.659502 13.611558 9.864693 44 H 3.387663 5.160745 5.010507 9.858936 6.122989 45 H 2.569507 3.956058 3.547170 8.105950 4.479173 46 H 2.769338 4.791524 4.198239 8.597406 5.102217 47 H 2.685141 4.464757 4.392181 9.447908 5.588110 48 H 3.436932 5.698761 5.407221 10.257794 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031933 9.070959 9.025994 7.925370 6.718698 27 C 8.702531 9.609480 9.366226 8.152165 7.069790 28 C 10.082634 10.990900 10.725153 9.490146 8.430820 29 C 10.839176 11.846395 11.706890 10.527267 9.387414 30 C 10.316657 11.422776 11.445317 10.360635 9.133107 31 C 8.963127 10.092014 10.174024 9.140592 7.882426 32 H 7.931268 8.369752 8.092832 7.334840 6.839134 33 H 9.088236 10.046322 10.106788 9.216405 8.167936 34 H 5.105333 5.995991 5.839452 4.726916 3.539272 35 H 6.797055 8.065465 8.393866 7.543034 6.170822 36 H 2.929227 4.246289 5.260325 5.271263 4.275217 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263975 9.056679 8.681814 7.414845 6.433366 42 H 11.915893 12.912375 12.744491 11.544441 10.426039 43 H 11.040898 12.199099 12.305216 11.267214 10.007198 44 H 7.076925 8.229134 8.540062 7.772009 6.543504 45 H 5.409955 6.503156 6.798025 6.086264 4.904905 46 H 6.455329 7.445022 7.325351 6.172312 4.940659 47 H 6.782550 7.941416 8.097205 7.135630 5.821591 48 H 7.837355 8.942430 8.944966 7.838035 6.554894 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374712 2.713581 2.389442 1.382162 32 H 5.626644 5.613890 6.430985 7.190912 7.201825 33 H 3.165183 3.687970 4.092623 4.082440 3.605935 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762625 4.037351 4.989102 5.046187 4.094158 36 H 7.308997 8.318972 9.601097 10.029731 9.215618 37 H 8.331621 9.142691 10.508554 11.151174 10.504501 38 H 10.046260 10.630529 12.013697 12.839157 12.369055 39 H 8.149345 8.192192 9.477650 10.607347 10.582093 40 H 5.905077 6.139529 7.478511 8.484801 8.322936 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739793 3.987828 4.920180 4.975281 4.040010 45 H 3.460993 4.488567 5.708036 6.129144 5.423376 46 H 3.319642 3.649079 4.727902 5.433656 5.217469 47 H 4.007902 4.724301 5.633938 5.957154 5.405167 48 H 2.671984 3.194754 3.927418 4.236650 3.850508 31 32 33 34 35 31 C 0.000000 32 H 6.467271 0.000000 33 H 3.108954 4.161364 0.000000 34 H 4.434619 5.022910 4.980536 0.000000 35 H 2.827857 7.126655 4.780460 3.484034 0.000000 36 H 7.860844 8.794905 8.574642 5.230835 5.211450 37 H 9.129070 8.392413 9.261794 5.633132 6.806456 38 H 11.022871 9.122449 10.880934 7.018204 8.931571 39 H 9.437848 7.381362 9.492954 5.012901 8.081817 40 H 7.130816 6.478569 7.590188 2.756923 5.632913 41 H 3.363411 5.279541 4.250975 3.182696 4.521242 42 H 3.383811 7.969342 4.846790 6.933346 6.052370 43 H 2.132492 7.987640 4.103464 6.554138 4.562656 44 H 2.799886 5.158748 2.678223 3.644678 2.561449 45 H 4.098892 4.602182 3.784175 2.559228 3.028728 46 H 4.242272 7.414807 6.258637 2.653992 3.060111 47 H 4.428918 8.595975 6.840326 3.882242 2.514209 48 H 3.069601 7.888030 5.750203 3.754958 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316984 0.000000 38 H 4.708598 2.455996 0.000000 39 H 6.282680 4.951682 4.298159 0.000000 40 H 4.744358 4.292282 4.950941 2.470237 0.000000 41 H 8.221589 8.815408 10.100089 7.352240 5.457141 42 H 11.091000 12.233431 13.910326 11.583518 9.503172 43 H 9.723067 11.144922 13.113503 11.541508 9.239412 44 H 6.056409 7.087502 9.033002 8.286859 6.107771 45 H 4.864529 5.513174 7.319014 6.656126 4.598650 46 H 5.799083 6.885526 8.469001 6.399577 4.061891 47 H 5.351725 6.962983 8.869543 7.555323 5.164360 48 H 6.691923 8.110881 9.929661 8.105693 5.719901 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478590 5.974382 4.513718 0.000000 45 H 4.571402 7.186901 6.069414 1.770147 0.000000 46 H 3.490843 6.387389 6.050842 4.763310 4.411462 47 H 4.893552 6.870281 5.983380 4.909284 4.829053 48 H 3.557914 5.131726 4.545110 4.417892 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299189 0.0724518 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4536133524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000030 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3124 1509. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000038 0.000000709 0.000000285 2 9 0.000000314 0.000001119 0.000000622 3 9 -0.000000350 0.000000426 -0.000000070 4 8 -0.000000144 -0.000000021 -0.000000110 5 7 0.000000645 -0.000000126 0.000000266 6 7 0.000000840 -0.000000581 0.000000404 7 7 0.000000943 -0.000000559 0.000000411 8 7 -0.000000159 0.000000014 -0.000000147 9 7 -0.000000478 -0.000002126 -0.000001114 10 6 0.000000889 -0.000000794 0.000000313 11 6 0.000000925 0.000000021 0.000000489 12 6 0.000000433 0.000000112 0.000000365 13 6 0.000000091 0.000000340 0.000000153 14 6 -0.000000186 0.000000561 0.000000133 15 6 -0.000000614 0.000000840 -0.000000076 16 6 -0.000000207 0.000000505 0.000000016 17 6 -0.000000101 0.000000306 0.000000075 18 6 -0.000000208 -0.000000132 -0.000000057 19 6 -0.000000431 -0.000001718 -0.000000983 20 6 -0.000000235 -0.000000509 -0.000000353 21 6 -0.000000082 -0.000000640 -0.000000346 22 6 -0.000000145 -0.000001098 -0.000000531 23 6 -0.000000376 -0.000001344 -0.000000705 24 6 -0.000000496 -0.000001169 -0.000000780 25 6 -0.000000439 -0.000000772 -0.000000557 26 6 0.000000077 0.000000569 0.000000183 27 6 -0.000000203 0.000000414 0.000000059 28 6 -0.000000216 0.000000581 0.000000146 29 6 -0.000000031 0.000000961 0.000000375 30 6 0.000000160 0.000001115 0.000000508 31 6 0.000000231 0.000000876 0.000000463 32 1 0.000000961 -0.000001131 0.000000187 33 1 0.000000937 0.000000188 0.000000701 34 1 -0.000000161 -0.000000121 -0.000000148 35 1 0.000000002 0.000000918 0.000000368 36 1 -0.000000044 0.000000230 0.000000066 37 1 0.000000055 -0.000000499 -0.000000158 38 1 -0.000000059 -0.000001224 -0.000000528 39 1 -0.000000644 -0.000001364 -0.000000936 40 1 -0.000000525 -0.000000622 -0.000000596 41 1 -0.000000291 0.000000115 -0.000000136 42 1 -0.000000049 0.000001105 0.000000395 43 1 0.000000262 0.000001420 0.000000720 44 1 0.000000655 0.000000454 0.000000614 45 1 0.000000535 0.000000057 0.000000355 46 1 -0.000000749 0.000000556 -0.000000267 47 1 -0.000000742 0.000001039 -0.000000076 48 1 -0.000000627 0.000001000 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002126 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000043 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 76 DE= 1.14D-11 DEPred=-4.45D-11 R=-2.56D-01 Trust test=-2.56D-01 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00237 0.00268 0.00305 0.00419 0.00569 Eigenvalues --- 0.00846 0.01005 0.01287 0.01590 0.01648 Eigenvalues --- 0.01826 0.01927 0.02064 0.02122 0.02125 Eigenvalues --- 0.02177 0.02188 0.02216 0.02224 0.02233 Eigenvalues --- 0.02238 0.02239 0.02260 0.02264 0.02278 Eigenvalues --- 0.02294 0.02300 0.02311 0.02361 0.02467 Eigenvalues --- 0.02513 0.02642 0.02779 0.03252 0.04343 Eigenvalues --- 0.04689 0.04963 0.05175 0.05460 0.05524 Eigenvalues --- 0.05611 0.05999 0.06737 0.06817 0.07224 Eigenvalues --- 0.07359 0.08352 0.08566 0.09558 0.12722 Eigenvalues --- 0.14823 0.15389 0.15839 0.15961 0.15988 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16021 0.16071 0.16272 0.17332 0.17465 Eigenvalues --- 0.18805 0.19333 0.21240 0.21915 0.22024 Eigenvalues --- 0.22558 0.23043 0.23224 0.23425 0.23719 Eigenvalues --- 0.24109 0.24545 0.24844 0.24986 0.25001 Eigenvalues --- 0.25120 0.25447 0.25767 0.25939 0.26828 Eigenvalues --- 0.28769 0.29484 0.30013 0.30247 0.31322 Eigenvalues --- 0.32770 0.33372 0.34081 0.34574 0.34637 Eigenvalues --- 0.34716 0.34842 0.34949 0.35151 0.35506 Eigenvalues --- 0.35534 0.35570 0.35596 0.35606 0.35703 Eigenvalues --- 0.35859 0.36010 0.36027 0.36301 0.36471 Eigenvalues --- 0.38280 0.40533 0.40738 0.42318 0.42762 Eigenvalues --- 0.43283 0.43664 0.45837 0.46120 0.46723 Eigenvalues --- 0.47082 0.47256 0.47439 0.47740 0.48132 Eigenvalues --- 0.48544 0.48730 0.49922 0.51280 0.51872 Eigenvalues --- 0.52857 0.53203 0.54038 0.55919 0.60058 Eigenvalues --- 0.64061 0.66925 1.30575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-4.60971663D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69921 0.30079 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 0.00000 -0.00000 3.27789 R2 3.24730 -0.00000 -0.00000 0.00000 -0.00000 3.24730 R3 2.56430 0.00000 0.00000 -0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 -0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 -0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 0.00000 -0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 -0.00000 0.00000 -0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 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0.00000 2.08948 A55 2.09928 -0.00000 -0.00000 0.00000 -0.00000 2.09928 A56 2.09439 0.00000 0.00000 -0.00000 0.00000 2.09439 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09440 -0.00000 -0.00000 -0.00000 -0.00000 2.09440 A59 2.09558 0.00000 -0.00000 0.00000 0.00000 2.09558 A60 2.08963 -0.00000 0.00000 -0.00000 -0.00000 2.08963 A61 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A62 2.09944 0.00000 -0.00000 0.00000 0.00000 2.09944 A63 2.10734 -0.00000 -0.00000 -0.00000 -0.00000 2.10734 A64 2.08384 0.00000 -0.00000 -0.00000 -0.00000 2.08384 A65 2.09198 -0.00000 0.00000 0.00000 0.00000 2.09198 A66 2.10600 -0.00000 -0.00000 -0.00000 -0.00000 2.10600 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 A69 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A70 2.09065 -0.00000 -0.00000 -0.00000 -0.00000 2.09065 A71 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A72 2.06804 -0.00000 0.00000 0.00000 0.00000 2.06804 A73 2.07462 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-0.83676 D7 -2.93557 -0.00000 0.00000 -0.00000 0.00000 -2.93556 D8 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D9 3.11821 0.00000 -0.00000 -0.00000 -0.00000 3.11820 D10 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D11 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D12 -3.11609 0.00000 0.00000 0.00000 0.00000 -3.11609 D13 0.03455 -0.00000 0.00000 0.00000 0.00000 0.03455 D14 -1.55948 -0.00000 -0.00000 -0.00000 -0.00000 -1.55948 D15 2.58135 -0.00000 -0.00000 -0.00000 -0.00000 2.58135 D16 0.54171 -0.00000 -0.00000 -0.00000 -0.00000 0.54171 D17 1.55237 -0.00000 -0.00000 -0.00000 -0.00000 1.55237 D18 -0.58999 -0.00000 -0.00000 -0.00000 -0.00000 -0.58999 D19 -2.62963 0.00000 -0.00000 -0.00000 -0.00000 -2.62963 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D23 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D24 0.00133 -0.00000 -0.00000 -0.00000 -0.00000 0.00133 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.271419D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978057 7.926407 6.673586 2 9 0 -1.989416 10.819166 2.821709 3 9 0 2.367571 9.376285 -0.054892 4 8 0 1.084481 8.418442 4.469835 5 7 0 1.125873 11.197407 5.089307 6 7 0 2.143097 10.918411 5.935865 7 7 0 2.702435 12.622695 4.566926 8 7 0 -0.492323 7.381531 6.489977 9 7 0 3.769274 4.254738 11.990182 10 6 0 3.060287 11.796362 5.583941 11 6 0 1.480557 12.212784 4.284066 12 6 0 -0.101833 10.427945 5.115859 13 6 0 -0.055093 9.191359 4.179646 14 6 0 -1.351172 8.339219 4.373843 15 6 0 -1.368879 7.117870 3.443960 16 6 0 -1.478314 7.879552 5.803318 17 6 0 -2.193846 7.228686 8.034134 18 6 0 -0.874524 7.012763 7.765486 19 6 0 2.985385 4.722555 11.278678 20 6 0 0.121030 6.429869 8.682280 21 6 0 -0.114489 6.371361 10.060183 22 6 0 0.818188 5.810054 10.914167 23 6 0 2.013894 5.301909 10.397290 24 6 0 2.264451 5.361991 9.023825 25 6 0 1.322525 5.922474 8.178017 26 6 0 0.069753 9.649394 2.729937 27 6 0 1.178921 9.295019 1.966152 28 6 0 1.283336 9.734475 0.658319 29 6 0 0.320491 10.524938 0.057867 30 6 0 -0.791307 10.885721 0.808377 31 6 0 -0.893043 10.445741 2.114685 32 1 0 4.018738 11.847716 6.081356 33 1 0 0.825725 12.618008 3.526307 34 1 0 0.912955 7.973628 5.322936 35 1 0 -2.207704 8.974698 4.140635 36 1 0 -2.744113 7.002894 8.934743 37 1 0 -1.027601 6.782101 10.475281 38 1 0 0.628831 5.770801 11.980412 39 1 0 3.191755 4.967850 8.624692 40 1 0 1.511321 5.963701 7.112577 41 1 0 1.953979 8.677621 2.398861 42 1 0 0.440836 10.847483 -0.969071 43 1 0 -1.579814 11.502656 0.394569 44 1 0 -0.929715 11.081082 4.841289 45 1 0 -0.240085 10.104670 6.146836 46 1 0 -0.486704 6.499198 3.616868 47 1 0 -2.259820 6.513974 3.627444 48 1 0 -1.377196 7.427804 2.397705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917563 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647885 4.234222 4.799681 0.000000 5 N 5.481935 3.871704 5.596525 2.847473 0.000000 6 N 5.976833 5.175469 6.190130 3.085410 1.352495 7 N 7.665580 5.320899 5.657960 4.505879 2.188579 8 N 2.551367 5.245456 7.415750 2.764502 4.375082 9 N 9.342046 12.661561 13.163541 9.005563 10.139541 10 C 7.254342 5.838180 6.175198 4.068831 2.084555 11 C 6.630390 4.015143 5.259190 3.819478 1.343580 12 C 4.117872 2.996523 5.825857 2.421320 1.449150 13 C 4.045189 2.869730 4.882091 1.407210 2.499278 14 C 2.847101 2.994430 5.875224 2.438831 3.849270 15 C 3.697793 3.804189 5.594950 2.960217 5.057032 16 C 1.734587 4.218121 7.165868 2.938792 4.277822 17 C 1.718397 6.332670 9.531582 4.986700 5.953426 18 C 2.540047 6.338188 8.789524 4.083498 5.354882 19 C 8.187440 11.551521 12.267384 7.977052 9.148213 20 C 3.984823 7.620119 9.490337 4.756822 6.053807 21 C 4.699705 8.700220 10.839970 6.072896 7.038382 22 C 6.072310 9.922789 11.637820 6.957300 7.940229 23 C 6.758219 10.190979 11.223803 6.761014 7.982491 24 C 6.291561 9.292060 9.927149 5.610084 7.129437 25 C 4.977355 7.977254 8.988978 4.476286 6.115858 26 C 5.273538 2.370014 3.620750 2.360542 3.013032 27 C 6.427558 3.618475 2.346085 2.654380 3.657320 28 C 7.590258 4.070346 1.346305 4.037219 4.668899 29 C 7.835848 3.614009 2.350033 4.948380 5.139673 30 C 6.923878 2.343800 3.605848 4.797116 4.700967 31 C 5.610518 1.356969 4.059852 3.683378 3.672792 32 H 8.042545 6.912389 6.818201 4.792367 3.126617 33 H 6.810671 3.414280 5.070606 4.312024 2.133346 34 H 4.119036 4.772523 5.744944 0.977272 3.239238 35 H 2.847490 2.277998 6.220680 3.355037 4.117420 36 H 2.453657 7.245873 10.610176 6.049571 6.881722 37 H 4.423414 8.706328 11.364045 6.572966 7.289793 38 H 6.768950 10.780680 12.683505 7.976616 8.785353 39 H 7.115227 9.734324 9.769788 5.797416 7.454810 40 H 4.919293 7.364934 7.984454 3.632084 5.624399 41 H 6.569823 4.507258 2.584588 2.261003 3.778040 42 H 8.867453 4.502992 2.590840 5.991345 6.107018 43 H 7.360074 2.554592 4.506142 5.763561 5.427199 44 H 4.183896 2.295707 6.144185 3.359258 2.073761 45 H 3.538189 3.824543 6.766967 2.722163 2.044084 46 H 4.193720 4.642472 5.468669 2.622913 5.180893 47 H 3.433630 4.388280 6.570021 3.939666 5.961082 48 H 4.592877 3.472165 4.882120 3.366740 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445447 6.432294 0.000000 9 N 9.148975 11.236796 7.628257 0.000000 10 C 1.317531 1.358383 5.738699 9.920618 0.000000 11 C 2.200636 1.319478 5.665625 11.311629 2.087734 12 C 2.439810 3.603078 3.364717 10.017498 3.477164 13 C 3.301371 4.419051 2.967200 10.000024 4.296939 14 C 4.615415 5.900608 2.476451 10.045425 5.733860 15 C 5.743490 6.938281 3.180580 10.374780 6.788617 16 C 4.729360 6.442417 1.300655 8.885592 5.999035 17 C 6.068433 8.067864 2.302816 7.749419 7.380584 18 C 5.263804 7.382192 1.381662 6.857085 6.566940 19 C 8.224581 10.370144 6.488163 1.157399 9.081541 20 C 5.637248 7.870889 2.467399 5.383595 6.858439 21 C 6.540823 8.785791 3.729554 4.825827 7.716643 22 C 7.254943 9.499997 4.874468 3.505100 8.323113 23 C 7.173988 9.384090 5.086555 2.591377 8.151146 24 C 6.357989 8.530745 4.254260 3.505678 7.339433 25 C 5.537145 7.735444 2.876108 4.827062 6.652188 26 C 4.023323 4.375621 4.426854 11.337588 4.658122 27 C 4.395868 4.489827 5.188399 11.515014 4.783790 28 C 5.476621 5.062890 6.534336 12.830375 5.627671 29 C 6.166649 5.514150 7.205117 13.913649 6.297658 30 C 5.907869 5.417564 6.682014 13.776850 6.202424 31 C 4.903364 4.866218 5.356598 12.553532 5.430353 32 H 2.098287 2.150987 6.361089 9.624436 1.081058 33 H 3.229561 2.145914 6.159649 12.257485 3.146781 34 H 3.249719 5.038612 1.920253 8.151127 4.392317 35 H 5.092184 6.131808 3.316643 10.936987 6.147898 36 H 6.943296 8.962414 3.345266 7.701447 8.239919 37 H 6.911489 9.106831 4.065524 5.629609 8.110416 38 H 8.082540 10.305730 5.830636 3.487252 9.117796 39 H 6.613521 8.677647 4.894415 3.488349 7.476097 40 H 5.131563 7.227814 2.532284 5.640030 6.225428 41 H 4.191337 4.563366 4.939785 10.716839 4.592951 42 H 7.112022 6.238066 8.277742 14.915932 7.120665 43 H 6.701295 6.082820 7.437762 14.683436 6.967524 44 H 3.265996 3.955295 4.073838 10.944685 4.121077 45 H 2.527101 4.182701 2.756240 9.189198 3.751151 46 H 5.641191 6.969249 3.005544 9.657294 6.671617 47 H 6.641803 7.926100 3.474305 10.554123 7.748228 48 H 6.090597 6.952395 4.187103 11.338876 6.994831 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390890 1.551717 0.000000 14 C 4.799089 2.544448 1.563226 0.000000 15 C 5.897729 3.918833 2.562542 1.535152 0.000000 16 C 5.462595 2.976845 2.526402 1.506936 2.481674 17 C 7.239163 4.809169 4.825290 3.916773 4.665034 18 C 6.686323 4.391019 4.275044 3.672863 4.350980 19 C 10.358216 8.947778 8.922498 8.919794 9.277928 20 C 7.391530 5.362243 5.284938 4.937168 5.489369 21 C 8.368389 6.395497 6.522012 6.142989 6.775336 22 C 9.240776 7.469387 7.586147 7.340207 7.892886 23 C 9.242086 7.658072 7.620212 7.538623 7.942900 24 C 8.367387 6.821685 6.596243 6.599920 6.886152 25 C 7.399718 5.630709 5.345130 5.240329 5.575296 26 C 3.313103 2.515593 1.525463 2.537325 2.998017 27 C 3.738590 3.583923 2.536354 3.621036 3.662674 28 C 4.396242 4.719031 3.806062 4.763664 4.651953 29 C 4.696310 5.076519 4.348396 5.118542 5.091926 30 C 4.359229 4.386267 3.844259 4.417088 4.634284 31 C 3.669146 3.103768 2.557283 3.122678 3.614985 32 H 3.131436 4.463971 5.221957 6.637853 7.638961 33 H 1.080374 2.860666 3.597862 4.874960 5.922380 34 H 4.401348 2.663897 1.930569 2.482077 3.077278 35 H 4.910096 2.738190 2.163838 1.091726 2.153322 36 H 8.162082 5.770311 5.884824 4.952560 5.661553 37 H 8.608968 6.547720 6.810677 6.305303 7.047601 38 H 10.072653 8.327362 8.545170 8.269043 8.869975 39 H 8.617326 7.278206 6.938191 7.076301 7.229243 40 H 6.859480 5.149624 4.633953 4.619266 4.804832 41 H 4.034291 3.830415 2.733403 3.865113 3.816600 42 H 5.526347 6.123469 5.431204 6.168421 6.054744 43 H 4.999834 5.062609 4.689741 5.088638 5.345056 44 H 2.720415 1.089663 2.184900 2.813173 4.225215 45 H 3.297676 1.089281 2.176740 2.737669 4.183382 46 H 6.079501 4.222577 2.784015 2.169331 1.091277 47 H 6.848212 4.710781 3.511999 2.171237 1.091848 48 H 5.883973 4.244498 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933604 3.763194 2.452139 2.418940 25 C 4.161015 3.753899 2.487154 3.717392 1.398328 26 C 3.869693 6.254456 5.761965 10.288616 6.767449 27 C 4.877324 7.243321 6.561829 10.530616 7.377981 28 C 6.126864 8.530675 7.910493 11.866268 8.755303 29 C 6.576014 8.989327 8.553994 12.910302 9.549339 30 C 5.870133 8.219037 7.962920 12.723019 9.093147 31 C 4.531433 6.861589 6.611901 11.479365 7.764592 32 H 6.785367 7.984046 7.082166 8.879634 7.163101 33 H 5.739890 7.647424 7.230508 11.273932 8.085401 34 H 2.440857 4.190197 3.175594 7.094738 3.780944 35 H 2.120347 4.267093 4.331986 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820247 2.742037 2.723899 4.581619 2.158302 38 H 6.858818 5.066167 4.644152 2.672938 3.401457 39 H 6.184473 5.870677 4.631904 2.673275 3.401496 40 H 3.784516 4.022154 2.686835 4.590174 2.148067 41 H 4.899783 7.145640 6.290695 9.775351 6.920510 42 H 7.639176 10.054598 9.629524 13.928274 10.619142 43 H 6.510895 8.775352 8.659503 13.611562 9.864694 44 H 3.387662 5.160740 5.010508 9.858948 6.122995 45 H 2.569507 3.956054 3.547172 8.105963 4.479180 46 H 2.769338 4.791526 4.198236 8.597394 5.102210 47 H 2.685141 4.464760 4.392178 9.447895 5.588102 48 H 3.436932 5.698762 5.407218 10.257785 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031934 9.070960 9.025997 7.925374 6.718701 27 C 8.702530 9.609479 9.366227 8.152167 7.069791 28 C 10.082634 10.990899 10.725153 9.490147 8.430821 29 C 10.839176 11.846395 11.706891 10.527269 9.387416 30 C 10.316659 11.422778 11.445320 10.360638 9.133110 31 C 8.963128 10.092017 10.174028 9.140596 7.882429 32 H 7.931274 8.369764 8.092854 7.334867 6.839156 33 H 9.088242 10.046331 10.106802 9.216421 8.167949 34 H 5.105332 5.995991 5.839454 4.726920 3.539276 35 H 6.797056 8.065466 8.393867 7.543034 6.170822 36 H 2.929227 4.246290 5.260325 5.271262 4.275217 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263973 9.056678 8.681814 7.414846 6.433367 42 H 11.915893 12.912376 12.744492 11.544443 10.426040 43 H 11.040900 12.199102 12.305219 11.267217 10.007200 44 H 7.076929 8.229141 8.540071 7.772020 6.543514 45 H 5.409960 6.503163 6.798037 6.086278 4.904917 46 H 6.455323 7.445014 7.325340 6.172298 4.940647 47 H 6.782545 7.941409 8.097194 7.135616 5.821579 48 H 7.837351 8.942424 8.944958 7.838025 6.554885 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626643 5.613887 6.430982 7.190910 7.201824 33 H 3.165180 3.687964 4.092618 4.082435 3.605933 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762625 4.037352 4.989103 5.046187 4.094158 36 H 7.308996 8.318971 9.601097 10.029731 9.215618 37 H 8.331621 9.142689 10.508553 11.151174 10.504502 38 H 10.046261 10.630528 12.013696 12.839158 12.369057 39 H 8.149349 8.192195 9.477652 10.607350 10.582096 40 H 5.905081 6.139533 7.478513 8.484803 8.322939 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739794 3.987828 4.920180 4.975282 4.040012 45 H 3.460993 4.488566 5.708035 6.129144 5.423378 46 H 3.319643 3.649081 4.727904 5.433658 5.217470 47 H 4.007903 4.724303 5.633940 5.957156 5.405167 48 H 2.671985 3.194756 3.927420 4.236652 3.850509 31 32 33 34 35 31 C 0.000000 32 H 6.467272 0.000000 33 H 3.108952 4.161364 0.000000 34 H 4.434619 5.022912 4.980536 0.000000 35 H 2.827857 7.126655 4.780459 3.484033 0.000000 36 H 7.860843 8.794900 8.574638 5.230833 5.211450 37 H 9.129071 8.392412 9.261796 5.633130 6.806457 38 H 11.022874 9.122458 10.880942 7.018203 8.931573 39 H 9.437853 7.381397 9.492973 5.012907 8.081817 40 H 7.130819 6.478595 7.590202 2.756931 5.632912 41 H 3.363411 5.279537 4.250969 3.182695 4.521243 42 H 3.383811 7.969339 4.846785 6.933346 6.052370 43 H 2.132492 7.987640 4.103463 6.554138 4.562656 44 H 2.799888 5.158748 2.678225 3.644679 2.561449 45 H 4.098893 4.602181 3.784176 2.559229 3.028729 46 H 4.242272 7.414807 6.258635 2.653989 3.060111 47 H 4.428918 8.595974 6.840324 3.882239 2.514209 48 H 3.069601 7.888030 5.750202 3.754955 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316985 0.000000 38 H 4.708599 2.455996 0.000000 39 H 6.282680 4.951682 4.298159 0.000000 40 H 4.744358 4.292281 4.950942 2.470237 0.000000 41 H 8.221589 8.815405 10.100087 7.352242 5.457145 42 H 11.091000 12.233431 13.910326 11.583520 9.503173 43 H 9.723066 11.144924 13.113506 11.541512 9.239414 44 H 6.056403 7.087502 9.033008 8.286873 6.107781 45 H 4.864524 5.513174 7.319020 6.656142 4.598664 46 H 5.799086 6.885523 8.468993 6.399561 4.061876 47 H 5.351729 6.962982 8.869537 7.555307 5.164345 48 H 6.691926 8.110880 9.929657 8.105681 5.719890 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478590 5.974384 4.513720 0.000000 45 H 4.571401 7.186902 6.069416 1.770147 0.000000 46 H 3.490845 6.387390 6.050843 4.763310 4.411461 47 H 4.893555 6.870283 5.983380 4.909284 4.829054 48 H 3.557916 5.131728 4.545110 4.417893 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724517 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4534363946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3494 3352. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3124 1509. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000052 0.000000683 0.000000242 2 9 0.000000370 0.000001104 0.000000658 3 9 -0.000000360 0.000000403 -0.000000070 4 8 -0.000000124 -0.000000032 -0.000000122 5 7 0.000000666 -0.000000143 0.000000440 6 7 0.000000722 -0.000000625 0.000000156 7 7 0.000001033 -0.000000434 0.000000521 8 7 -0.000000203 0.000000054 -0.000000106 9 7 -0.000000414 -0.000002109 -0.000001061 10 6 0.000000908 -0.000000769 0.000000261 11 6 0.000000918 -0.000000158 0.000000520 12 6 0.000000493 0.000000197 0.000000380 13 6 0.000000040 0.000000319 0.000000174 14 6 -0.000000168 0.000000672 0.000000145 15 6 -0.000000611 0.000000828 -0.000000062 16 6 -0.000000115 0.000000431 0.000000106 17 6 -0.000000094 0.000000213 0.000000024 18 6 -0.000000159 -0.000000046 -0.000000162 19 6 -0.000000602 -0.000001664 -0.000001117 20 6 -0.000000241 -0.000000509 -0.000000350 21 6 -0.000000099 -0.000000708 -0.000000295 22 6 -0.000000079 -0.000001137 -0.000000555 23 6 -0.000000300 -0.000001357 -0.000000705 24 6 -0.000000492 -0.000001157 -0.000000664 25 6 -0.000000390 -0.000000762 -0.000000563 26 6 0.000000014 0.000000553 0.000000233 27 6 -0.000000160 0.000000370 0.000000038 28 6 -0.000000177 0.000000588 0.000000106 29 6 -0.000000026 0.000000957 0.000000358 30 6 0.000000162 0.000001139 0.000000532 31 6 0.000000146 0.000000941 0.000000482 32 1 0.000000983 -0.000001125 0.000000191 33 1 0.000000905 0.000000218 0.000000670 34 1 -0.000000178 -0.000000141 -0.000000145 35 1 -0.000000013 0.000000941 0.000000346 36 1 -0.000000053 0.000000230 0.000000062 37 1 0.000000043 -0.000000516 -0.000000163 38 1 -0.000000072 -0.000001228 -0.000000533 39 1 -0.000000649 -0.000001320 -0.000000936 40 1 -0.000000526 -0.000000607 -0.000000583 41 1 -0.000000291 0.000000081 -0.000000149 42 1 -0.000000047 0.000001105 0.000000398 43 1 0.000000284 0.000001428 0.000000735 44 1 0.000000629 0.000000458 0.000000583 45 1 0.000000502 0.000000033 0.000000335 46 1 -0.000000747 0.000000549 -0.000000265 47 1 -0.000000746 0.000001036 -0.000000078 48 1 -0.000000630 0.000001016 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002109 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000031 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 77 DE= -2.55D-11 DEPred=-7.27D-12 R= 3.50D+00 Trust test= 3.50D+00 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00196 0.00245 0.00299 0.00423 0.00570 Eigenvalues --- 0.00844 0.00996 0.01329 0.01584 0.01653 Eigenvalues --- 0.01826 0.01925 0.02042 0.02123 0.02126 Eigenvalues --- 0.02176 0.02188 0.02217 0.02224 0.02234 Eigenvalues --- 0.02237 0.02241 0.02260 0.02264 0.02278 Eigenvalues --- 0.02294 0.02300 0.02307 0.02359 0.02459 Eigenvalues --- 0.02513 0.02648 0.02778 0.03260 0.04358 Eigenvalues --- 0.04700 0.04965 0.05184 0.05457 0.05529 Eigenvalues --- 0.05609 0.05992 0.06740 0.06869 0.07303 Eigenvalues --- 0.07545 0.08402 0.08549 0.09555 0.12727 Eigenvalues --- 0.14903 0.15483 0.15853 0.15963 0.15994 Eigenvalues --- 0.15998 0.16001 0.16002 0.16005 0.16014 Eigenvalues --- 0.16022 0.16071 0.16263 0.17360 0.17540 Eigenvalues --- 0.18778 0.19380 0.21257 0.22023 0.22089 Eigenvalues --- 0.22518 0.23039 0.23321 0.23431 0.23738 Eigenvalues --- 0.24100 0.24549 0.24875 0.24986 0.24998 Eigenvalues --- 0.25124 0.25528 0.25785 0.25950 0.27200 Eigenvalues --- 0.28746 0.29485 0.30132 0.30279 0.31526 Eigenvalues --- 0.32785 0.33426 0.34056 0.34583 0.34638 Eigenvalues --- 0.34726 0.34871 0.34969 0.35148 0.35510 Eigenvalues --- 0.35535 0.35571 0.35598 0.35608 0.35703 Eigenvalues --- 0.35860 0.36022 0.36035 0.36290 0.36503 Eigenvalues --- 0.38379 0.40578 0.40752 0.42339 0.42778 Eigenvalues --- 0.43352 0.43805 0.45976 0.46129 0.46700 Eigenvalues --- 0.47086 0.47266 0.47409 0.47757 0.48170 Eigenvalues --- 0.48590 0.48793 0.49814 0.51304 0.51864 Eigenvalues --- 0.52873 0.53333 0.54031 0.56054 0.60111 Eigenvalues --- 0.64397 0.66958 1.30662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.70574316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96005138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 -0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 -0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64246 0.00000 0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 -0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 -0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 -0.00000 0.00000 -0.00000 -0.00000 1.86280 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 0.00000 0.00000 -0.00000 -0.00000 2.25996 A6 1.79151 0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 -0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 -0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 -0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.89735 -0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 0.00000 0.00000 0.00000 1.91525 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86985 0.00000 0.00000 -0.00000 -0.00000 1.86985 A24 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A25 1.91406 0.00000 0.00000 -0.00000 -0.00000 1.91406 A26 1.92793 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 -0.00000 0.00000 0.00000 0.00000 1.94766 A28 1.93272 0.00000 0.00000 0.00000 0.00000 1.93272 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90145 0.00000 0.00000 -0.00000 -0.00000 1.90145 A32 1.89019 -0.00000 0.00000 -0.00000 -0.00000 1.89019 A33 1.92382 -0.00000 0.00000 -0.00000 -0.00000 1.92382 A34 1.92587 0.00000 0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A37 1.89557 0.00000 0.00000 0.00000 0.00000 1.89557 A38 1.88809 0.00000 0.00000 0.00000 0.00000 1.88809 A39 1.98330 0.00000 0.00000 -0.00000 -0.00000 1.98330 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0.00000 2.09440 A59 2.09558 0.00000 0.00000 -0.00000 -0.00000 2.09558 A60 2.08963 0.00000 0.00000 0.00000 0.00000 2.08963 A61 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10734 -0.00000 0.00000 0.00000 0.00000 2.10734 A64 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 A65 2.09198 0.00000 0.00000 -0.00000 -0.00000 2.09198 A66 2.10600 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 A69 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A70 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A71 2.10078 0.00000 0.00000 -0.00000 -0.00000 2.10078 A72 2.06804 0.00000 0.00000 -0.00000 -0.00000 2.06804 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14053 -0.00000 0.00000 -0.00000 -0.00000 2.14053 A75 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 A76 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A77 2.12217 -0.00000 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0.00061 D121 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.508915D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978073 7.926355 6.673565 2 9 0 -1.989401 10.819193 2.821731 3 9 0 2.367546 9.376269 -0.054910 4 8 0 1.084474 8.418416 4.469819 5 7 0 1.125897 11.197381 5.089309 6 7 0 2.143135 10.918362 5.935842 7 7 0 2.702455 12.622677 4.566934 8 7 0 -0.492326 7.381534 6.489976 9 7 0 3.769290 4.254816 11.990210 10 6 0 3.060322 11.796319 5.583924 11 6 0 1.480571 12.212776 4.284085 12 6 0 -0.101813 10.427929 5.115866 13 6 0 -0.055092 9.191348 4.179643 14 6 0 -1.351180 8.339222 4.373841 15 6 0 -1.368908 7.117882 3.443946 16 6 0 -1.478320 7.879541 5.803312 17 6 0 -2.193862 7.228637 8.034114 18 6 0 -0.874532 7.012746 7.765478 19 6 0 2.985396 4.722615 11.278699 20 6 0 0.121025 6.429869 8.682279 21 6 0 -0.114514 6.371332 10.060177 22 6 0 0.818168 5.810044 10.914169 23 6 0 2.013899 5.301948 10.397304 24 6 0 2.264477 5.362058 9.023844 25 6 0 1.322545 5.922521 8.178028 26 6 0 0.069752 9.649393 2.729937 27 6 0 1.178908 9.295007 1.966142 28 6 0 1.283322 9.734471 0.658312 29 6 0 0.320484 10.524952 0.057872 30 6 0 -0.791304 10.885746 0.808392 31 6 0 -0.893037 10.445758 2.114696 32 1 0 4.018781 11.847658 6.081324 33 1 0 0.825727 12.618020 3.526348 34 1 0 0.912952 7.973610 5.322925 35 1 0 -2.207705 8.974714 4.140644 36 1 0 -2.744133 7.002827 8.934715 37 1 0 -1.027647 6.782035 10.475266 38 1 0 0.628794 5.770770 11.980410 39 1 0 3.191802 4.967954 8.624720 40 1 0 1.511359 5.963769 7.112592 41 1 0 1.953960 8.677594 2.398841 42 1 0 0.440827 10.847503 -0.969065 43 1 0 -1.579804 11.502696 0.394593 44 1 0 -0.929692 11.081074 4.841307 45 1 0 -0.240061 10.104647 6.146841 46 1 0 -0.486738 6.499198 3.616842 47 1 0 -2.259854 6.513995 3.627430 48 1 0 -1.377229 7.427827 2.397694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917582 0.000000 3 F 8.714946 5.416648 0.000000 4 O 4.647894 4.234222 4.799680 0.000000 5 N 5.481976 3.871695 5.596528 2.847478 0.000000 6 N 5.976882 5.175459 6.190114 3.085404 1.352494 7 N 7.665620 5.320883 5.657982 4.505897 2.188579 8 N 2.551367 5.245451 7.415751 2.764499 4.375066 9 N 9.342046 12.661539 13.163551 9.005558 10.139486 10 C 7.254389 5.838166 6.175194 4.068837 2.084555 11 C 6.630425 4.015129 5.259218 3.819497 1.343580 12 C 4.117908 2.996520 5.825860 2.421321 1.449150 13 C 4.045204 2.869731 4.882091 1.407210 2.499280 14 C 2.847099 2.994433 5.875221 2.438831 3.849270 15 C 3.697768 3.804190 5.594943 2.960218 5.057033 16 C 1.734587 4.218125 7.165867 2.938793 4.277828 17 C 1.718397 6.332680 9.531583 4.986708 5.953453 18 C 2.540047 6.338187 8.789527 4.083501 5.354883 19 C 8.187440 11.551501 12.267393 7.977048 9.148163 20 C 3.984823 7.620111 9.490343 4.756823 6.053790 21 C 4.699703 8.700217 10.839984 6.072909 7.038388 22 C 6.072309 9.922780 11.637836 6.957310 7.940220 23 C 6.758220 10.190963 11.223811 6.761011 7.982449 24 C 6.291563 9.292040 9.927149 5.610068 7.129370 25 C 4.977357 7.977237 8.988975 4.476269 6.115800 26 C 5.273547 2.370014 3.620750 2.360542 3.013030 27 C 6.427561 3.618475 2.346085 2.654380 3.657323 28 C 7.590260 4.070346 1.346305 4.037219 4.668900 29 C 7.835852 3.614009 2.350033 4.948379 5.139670 30 C 6.923887 2.343800 3.605849 4.797115 4.700961 31 C 5.610530 1.356969 4.059852 3.683378 3.672786 32 H 8.042595 6.912376 6.818189 4.792369 3.126616 33 H 6.810697 3.414265 5.070656 4.312048 2.133346 34 H 4.119046 4.772522 5.744946 0.977272 3.239232 35 H 2.847492 2.278002 6.220679 3.355037 4.117417 36 H 2.453657 7.245885 10.610177 6.049580 6.881756 37 H 4.423411 8.706332 11.364066 6.572989 7.289826 38 H 6.768947 10.780674 12.683525 7.976631 8.785357 39 H 7.115230 9.734297 9.769781 5.797388 7.454720 40 H 4.919298 7.364914 7.984441 3.632047 5.624318 41 H 6.569823 4.507258 2.584588 2.261002 3.778046 42 H 8.867456 4.502993 2.590841 5.991345 6.107015 43 H 7.360085 2.554592 4.506142 5.763560 5.427190 44 H 4.183932 2.295703 6.144190 3.359258 2.073760 45 H 3.538234 3.824542 6.766969 2.722163 2.044086 46 H 4.193696 4.642472 5.468659 2.622914 5.180895 47 H 3.433590 4.388283 6.570013 3.939666 5.961083 48 H 4.592854 3.472165 4.882114 3.366743 5.264976 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445433 6.432286 0.000000 9 N 9.148913 11.236738 7.628258 0.000000 10 C 1.317531 1.358383 5.738691 9.920555 0.000000 11 C 2.200636 1.319478 5.665614 11.311575 2.087733 12 C 2.439811 3.603077 3.364699 10.017453 3.477164 13 C 3.301366 4.419059 2.967194 10.000010 4.296939 14 C 4.615414 5.900612 2.476454 10.045430 5.733861 15 C 5.743487 6.938290 3.180599 10.374819 6.788619 16 C 4.729369 6.442426 1.300655 8.885593 5.999046 17 C 6.068472 8.067895 2.302816 7.749419 7.380623 18 C 5.263813 7.382199 1.381663 6.857085 6.566950 19 C 8.224525 10.370093 6.488164 1.157400 9.081485 20 C 5.637235 7.870878 2.467399 5.383595 6.858430 21 C 6.540841 8.785804 3.729556 4.825826 7.716665 22 C 7.254942 9.499995 4.874470 3.505099 8.323116 23 C 7.173943 9.384051 5.086557 2.591376 8.151104 24 C 6.357908 8.530678 4.254261 3.505678 7.339355 25 C 5.537075 7.735389 2.876108 4.827062 6.652124 26 C 4.023311 4.375626 4.426851 11.337579 4.658116 27 C 4.395854 4.489844 5.188398 11.515014 4.783787 28 C 5.476605 5.062904 6.534336 12.830377 5.627664 29 C 6.166633 5.514152 7.205116 13.913646 6.297645 30 C 5.907854 5.417557 6.682012 13.776840 6.202408 31 C 4.903351 4.866211 5.356595 12.553518 5.430341 32 H 2.098286 2.150987 6.361081 9.624367 1.081058 33 H 3.229561 2.145914 6.159638 12.257435 3.146780 34 H 3.249705 5.038618 1.920252 8.151122 4.392314 35 H 5.092181 6.131805 3.316641 10.936983 6.147896 36 H 6.943345 8.962452 3.345266 7.701447 8.239968 37 H 6.911543 9.106874 4.065526 5.629608 8.110473 38 H 8.082558 10.305743 5.830638 3.487251 9.117818 39 H 6.613405 8.677550 4.894415 3.488350 7.475981 40 H 5.131459 7.227734 2.532284 5.640029 6.225331 41 H 4.191325 4.563393 4.939785 10.716844 4.592955 42 H 7.112005 6.238068 8.277742 14.915931 7.120651 43 H 6.701280 6.082806 7.437760 14.683422 6.967506 44 H 3.265999 3.955289 4.073818 10.944635 4.121076 45 H 2.527109 4.182701 2.756215 9.189145 3.751155 46 H 5.641188 6.969262 3.005569 9.657346 6.671621 47 H 6.641801 7.926107 3.474326 10.554172 7.748231 48 H 6.090590 6.952402 4.187119 11.338916 6.994830 11 12 13 14 15 11 C 0.000000 12 C 2.526159 0.000000 13 C 3.390899 1.551718 0.000000 14 C 4.799092 2.544447 1.563225 0.000000 15 C 5.897737 3.918833 2.562542 1.535152 0.000000 16 C 5.462601 2.976849 2.526404 1.506937 2.481674 17 C 7.239186 4.809189 4.825299 3.916773 4.665025 18 C 6.686324 4.391015 4.275044 3.672865 4.350989 19 C 10.358168 8.947736 8.922485 8.919798 9.277965 20 C 7.391515 5.362224 5.284933 4.937171 5.489390 21 C 8.368393 6.395495 6.522017 6.142992 6.775350 22 C 9.240767 7.469373 7.586148 7.340211 7.892907 23 C 9.242047 7.658035 7.620201 7.538627 7.942934 24 C 8.367327 6.821632 6.596222 6.599925 6.886194 25 C 7.399667 5.630660 5.345110 5.240333 5.575334 26 C 3.313114 2.515594 1.525464 2.537324 2.998015 27 C 3.738614 3.583925 2.536354 3.621034 3.662669 28 C 4.396264 4.719033 3.806062 4.763662 4.651947 29 C 4.696321 5.076520 4.348397 5.118541 5.091921 30 C 4.359228 4.386266 3.844259 4.417088 4.634282 31 C 3.669144 3.103767 2.557284 3.122678 3.614984 32 H 3.131435 4.463971 5.221955 6.637853 7.638962 33 H 1.080374 2.860664 3.597876 4.874964 5.922392 34 H 4.401353 2.663889 1.930567 2.482081 3.077291 35 H 4.910092 2.738188 2.163838 1.091726 2.153322 36 H 8.162111 5.770337 5.884834 4.952559 5.661540 37 H 8.608997 6.547738 6.810692 6.305307 7.047604 38 H 10.072656 8.327357 8.545175 8.269047 8.869991 39 H 8.617242 7.278137 6.938162 7.076306 7.229294 40 H 6.859409 5.149559 4.633921 4.619271 4.804881 41 H 4.034322 3.830418 2.733403 3.865109 3.816594 42 H 5.526357 6.123470 5.431204 6.168420 6.054740 43 H 4.999825 5.062608 4.689741 5.088639 5.345055 44 H 2.720407 1.089663 2.184899 2.813170 4.225212 45 H 3.297673 1.089281 2.176740 2.737670 4.183384 46 H 6.079514 4.222578 2.784014 2.169331 1.091277 47 H 6.848217 4.710781 3.511998 2.171238 1.091848 48 H 5.883981 4.244497 2.834325 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737623 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717581 3.027143 2.500937 3.716518 1.399110 22 C 5.973067 4.402209 3.771734 2.451991 2.418992 23 C 6.320154 5.196350 4.265721 1.433977 2.792219 24 C 5.542389 4.933606 3.763194 2.452139 2.418940 25 C 4.161016 3.753901 2.487155 3.717392 1.398328 26 C 3.869694 6.254462 5.761966 10.288608 6.767447 27 C 4.877323 7.243324 6.561832 10.530617 7.377983 28 C 6.126864 8.530678 7.910496 11.866271 8.755306 29 C 6.576015 8.989330 8.553996 12.910299 9.549339 30 C 5.870135 8.219043 7.962921 12.723010 9.093145 31 C 4.531435 6.861597 6.611902 11.479353 7.764588 32 H 6.785379 7.984089 7.082180 8.879574 7.163094 33 H 5.739893 7.647439 7.230505 11.273887 8.085385 34 H 2.440861 4.190205 3.175599 7.094733 3.780945 35 H 2.120347 4.267093 4.331985 9.797983 5.703128 36 H 3.489498 1.079292 2.205135 6.597055 2.932770 37 H 4.820247 2.742032 2.723898 4.581618 2.158303 38 H 6.858818 5.066164 4.644152 2.672938 3.401457 39 H 6.184474 5.870679 4.631905 2.673275 3.401496 40 H 3.784518 4.022158 2.686836 4.590174 2.148067 41 H 4.899781 7.145642 6.290698 9.775357 6.920514 42 H 7.639176 10.054601 9.629526 13.928274 10.619143 43 H 6.510897 8.775358 8.659504 13.611550 9.864691 44 H 3.387662 5.160757 5.010500 9.858901 6.122972 45 H 2.569512 3.956080 3.547167 8.105912 4.479154 46 H 2.769338 4.791518 4.198250 8.597443 5.102238 47 H 2.685139 4.464743 4.392187 9.447942 5.588126 48 H 3.436931 5.698753 5.407227 10.257822 6.537331 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410198 2.784513 2.405881 1.384470 0.000000 26 C 8.031940 9.070963 9.025991 7.925359 6.718688 27 C 8.702541 9.609489 9.366228 8.152159 7.069783 28 C 10.082645 10.990910 10.725156 9.490142 8.430815 29 C 10.839183 11.846401 11.706890 10.527261 9.387408 30 C 10.316662 11.422779 11.445314 10.360626 9.133099 31 C 8.963131 10.092015 10.174018 9.140581 7.882415 32 H 7.931302 8.369773 8.092809 7.334782 6.839087 33 H 9.088239 10.046317 10.106765 9.216368 8.167904 34 H 5.105344 5.995999 5.839451 4.726904 3.539258 35 H 6.797052 8.065462 8.393864 7.543032 6.170820 36 H 2.929223 4.246287 5.260326 5.271266 4.275221 37 H 1.083876 2.131767 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403496 3.868129 39 H 3.868039 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263988 9.056692 8.681819 7.414840 6.433360 42 H 11.915901 12.912382 12.744492 11.544437 10.426034 43 H 11.040900 12.199099 12.305210 11.267204 10.007190 44 H 7.076920 8.229120 8.540031 7.771967 6.543466 45 H 5.409954 6.503143 6.797992 6.086214 4.904859 46 H 6.455345 7.445045 7.325385 6.172353 4.940697 47 H 6.782556 7.941431 8.097235 7.135671 5.821630 48 H 7.837365 8.942445 8.944992 7.838066 6.554921 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626633 5.613878 6.430968 7.190891 7.201805 33 H 3.165204 3.688006 4.092661 4.082466 3.605946 34 H 3.200441 3.617294 4.999642 5.880574 5.636137 35 H 2.762625 4.037351 4.989102 5.046187 4.094159 36 H 7.309003 8.318976 9.601100 10.029735 9.215624 37 H 8.331635 9.142708 10.508570 11.151187 10.504511 38 H 10.046268 10.630543 12.013711 12.839167 12.369060 39 H 8.149327 8.192179 9.477639 10.607336 10.582078 40 H 5.905059 6.139513 7.478498 8.484789 8.322923 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739796 3.987832 4.920185 4.975285 4.040013 45 H 3.460993 4.488567 5.708037 6.129144 5.423378 46 H 3.319639 3.649073 4.727896 5.433651 5.217466 47 H 4.007901 4.724298 5.633935 5.957152 5.405166 48 H 2.671983 3.194752 3.927415 4.236647 3.850506 31 32 33 34 35 31 C 0.000000 32 H 6.467257 0.000000 33 H 3.108960 4.161364 0.000000 34 H 4.434619 5.022907 4.980546 0.000000 35 H 2.827859 7.126652 4.780454 3.484035 0.000000 36 H 7.860851 8.794956 8.574656 5.230843 5.211450 37 H 9.129080 8.392479 9.261813 5.633151 6.806454 38 H 11.022876 9.122489 10.880937 7.018216 8.931569 39 H 9.437831 7.381266 9.492903 5.012881 8.081815 40 H 7.130800 6.478490 7.590144 2.756893 5.632913 41 H 3.363411 5.279533 4.251016 3.182697 4.521240 42 H 3.383811 7.969319 4.846815 6.933347 6.052370 43 H 2.132492 7.987619 4.103463 6.554139 4.562658 44 H 2.799888 5.158748 2.678211 3.644671 2.561444 45 H 4.098893 4.602187 3.784169 2.559218 3.028728 46 H 4.242269 7.414809 6.258652 2.654005 3.060110 47 H 4.428917 8.595977 6.840332 3.882251 2.514209 48 H 3.069599 7.888027 5.750215 3.754968 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316975 0.000000 38 H 4.708594 2.455995 0.000000 39 H 6.282685 4.951682 4.298159 0.000000 40 H 4.744364 4.292282 4.950941 2.470236 0.000000 41 H 8.221592 8.815428 10.100107 7.352228 5.457123 42 H 11.091004 12.233444 13.910336 11.583508 9.503161 43 H 9.723074 11.144931 13.113506 11.541493 9.239400 44 H 6.056425 7.087512 9.032995 8.286806 6.107722 45 H 4.864556 5.513193 7.319011 6.656063 4.598588 46 H 5.799073 6.885533 8.469020 6.399626 4.061939 47 H 5.351706 6.962976 8.869551 7.555375 5.164412 48 H 6.691913 8.110883 9.929673 8.105731 5.719936 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478594 5.974387 4.513720 0.000000 45 H 4.571402 7.186902 6.069416 1.770147 0.000000 46 H 3.490836 6.387383 6.050840 4.763308 4.411463 47 H 4.893549 6.870279 5.983380 4.909280 4.829055 48 H 3.557912 5.131723 4.545108 4.417889 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299187 0.0724520 0.0654870 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4534582247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000025 -0.000019 0.000019 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2838 2415. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1111 585. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000092 0.000000728 0.000000237 2 9 0.000000391 0.000001065 0.000000590 3 9 -0.000000336 0.000000429 -0.000000097 4 8 -0.000000132 -0.000000100 0.000000013 5 7 0.000000593 0.000000002 0.000000075 6 7 0.000000741 -0.000000281 0.000000521 7 7 0.000000953 -0.000000473 0.000000429 8 7 -0.000000205 -0.000000036 -0.000000105 9 7 -0.000000589 -0.000002060 -0.000001232 10 6 0.000000994 -0.000001106 0.000000278 11 6 0.000000963 -0.000000098 0.000000645 12 6 0.000000406 -0.000000212 0.000000347 13 6 0.000000114 0.000000758 0.000000091 14 6 -0.000000251 0.000000327 0.000000263 15 6 -0.000000510 0.000000937 -0.000000020 16 6 -0.000000292 0.000000598 0.000000043 17 6 -0.000000216 0.000000371 0.000000053 18 6 -0.000000096 -0.000000092 -0.000000278 19 6 -0.000000239 -0.000001841 -0.000000787 20 6 -0.000000209 -0.000000524 -0.000000214 21 6 -0.000000107 -0.000000632 -0.000000417 22 6 -0.000000049 -0.000001124 -0.000000591 23 6 -0.000000503 -0.000001275 -0.000000722 24 6 -0.000000560 -0.000001129 -0.000000825 25 6 -0.000000330 -0.000000841 -0.000000566 26 6 -0.000000048 0.000000518 0.000000281 27 6 -0.000000077 0.000000391 -0.000000029 28 6 -0.000000212 0.000000537 0.000000296 29 6 -0.000000059 0.000001003 0.000000270 30 6 0.000000221 0.000001100 0.000000472 31 6 0.000000109 0.000000934 0.000000643 32 1 0.000000992 -0.000001065 0.000000169 33 1 0.000000920 0.000000204 0.000000642 34 1 -0.000000118 -0.000000140 -0.000000189 35 1 -0.000000076 0.000000933 0.000000333 36 1 -0.000000003 0.000000207 0.000000075 37 1 0.000000044 -0.000000478 -0.000000152 38 1 -0.000000057 -0.000001218 -0.000000501 39 1 -0.000000642 -0.000001392 -0.000000937 40 1 -0.000000559 -0.000000615 -0.000000598 41 1 -0.000000279 0.000000138 -0.000000155 42 1 -0.000000065 0.000001105 0.000000417 43 1 0.000000252 0.000001412 0.000000715 44 1 0.000000647 0.000000485 0.000000559 45 1 0.000000573 0.000000041 0.000000358 46 1 -0.000000793 0.000000536 -0.000000304 47 1 -0.000000773 0.000000996 -0.000000083 48 1 -0.000000619 0.000000977 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000621 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 0.000000075 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 78 DE= 3.50D-11 DEPred=-1.51D-11 R=-2.32D+00 Trust test=-2.32D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00234 0.00277 0.00304 0.00419 0.00563 Eigenvalues --- 0.00844 0.01006 0.01301 0.01585 0.01649 Eigenvalues --- 0.01826 0.01928 0.02053 0.02123 0.02125 Eigenvalues --- 0.02176 0.02188 0.02216 0.02224 0.02233 Eigenvalues --- 0.02238 0.02239 0.02260 0.02264 0.02278 Eigenvalues --- 0.02294 0.02300 0.02310 0.02361 0.02469 Eigenvalues --- 0.02513 0.02649 0.02776 0.03257 0.04349 Eigenvalues --- 0.04690 0.04958 0.05173 0.05463 0.05531 Eigenvalues --- 0.05613 0.05996 0.06738 0.06844 0.07278 Eigenvalues --- 0.07366 0.08368 0.08556 0.09554 0.12719 Eigenvalues --- 0.14921 0.15407 0.15851 0.15961 0.15991 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16022 0.16071 0.16277 0.17347 0.17491 Eigenvalues --- 0.18809 0.19343 0.21237 0.21991 0.22025 Eigenvalues --- 0.22572 0.23041 0.23251 0.23423 0.23730 Eigenvalues --- 0.24105 0.24546 0.24859 0.24986 0.25001 Eigenvalues --- 0.25124 0.25504 0.25772 0.25948 0.26926 Eigenvalues --- 0.28730 0.29486 0.30056 0.30268 0.31479 Eigenvalues --- 0.32754 0.33412 0.34053 0.34581 0.34643 Eigenvalues --- 0.34720 0.34862 0.34958 0.35150 0.35510 Eigenvalues --- 0.35534 0.35570 0.35597 0.35608 0.35705 Eigenvalues --- 0.35859 0.36023 0.36032 0.36298 0.36492 Eigenvalues --- 0.38265 0.40543 0.40700 0.42332 0.42768 Eigenvalues --- 0.43300 0.43713 0.45896 0.46121 0.46710 Eigenvalues --- 0.47084 0.47270 0.47435 0.47738 0.48160 Eigenvalues --- 0.48584 0.48745 0.49928 0.51351 0.51863 Eigenvalues --- 0.52863 0.53314 0.54033 0.55962 0.60078 Eigenvalues --- 0.64224 0.66935 1.30645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.40935318D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34190228D-03 Quartic linear search produced a step of -0.82139. Iteration 1 RMS(Cart)= 0.00003089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 -0.00000 -0.00000 0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 0.00000 -0.00000 2.49345 R13 2.45788 -0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 -0.00000 0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 0.00000 0.00000 -0.00000 0.00000 2.70982 R33 2.64394 -0.00000 -0.00000 0.00000 -0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 -0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 -0.00000 0.00000 2.64075 R40 2.61627 -0.00000 -0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 -0.00000 0.00000 -0.00000 0.00000 1.56249 A2 1.86280 0.00000 0.00000 -0.00000 0.00000 1.86281 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 -0.00000 -0.00000 -0.00000 2.11318 A5 2.25996 0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 0.00000 0.00000 -0.00000 0.00000 1.78797 A8 1.96045 0.00000 -0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 -0.00000 -0.00000 0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 -0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 0.00000 0.00000 -0.00000 0.00000 2.14576 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 0.00000 -0.00000 0.00000 -0.00000 1.96770 A16 1.89735 -0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 -0.00000 -0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 0.00000 0.00000 -0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 0.00000 -0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 -0.00000 0.00000 0.00000 0.00000 1.86985 A24 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A25 1.91406 -0.00000 0.00000 0.00000 0.00000 1.91406 A26 1.92793 0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 0.00000 -0.00000 -0.00000 -0.00000 1.94766 A28 1.93272 -0.00000 -0.00000 -0.00000 -0.00000 1.93272 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90145 -0.00000 0.00000 -0.00000 0.00000 1.90145 A32 1.89019 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92382 0.00000 0.00000 0.00000 0.00000 1.92382 A34 1.92587 0.00000 0.00000 0.00000 0.00000 1.92587 A35 1.93359 0.00000 0.00000 -0.00000 0.00000 1.93359 A36 1.89594 -0.00000 -0.00000 -0.00000 -0.00000 1.89594 A37 1.89557 -0.00000 -0.00000 -0.00000 -0.00000 1.89557 A38 1.88809 -0.00000 -0.00000 -0.00000 -0.00000 1.88809 A39 1.98330 0.00000 0.00000 0.00000 0.00000 1.98330 A40 2.14198 0.00000 0.00000 0.00000 0.00000 2.14199 A41 2.15752 -0.00000 -0.00000 -0.00000 -0.00000 2.15752 A42 1.92821 -0.00000 -0.00000 0.00000 -0.00000 1.92821 A43 2.10941 0.00000 0.00000 0.00000 0.00000 2.10941 A44 2.24536 -0.00000 -0.00000 -0.00000 -0.00000 2.24536 A45 1.99024 -0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08639 -0.00000 -0.00000 0.00000 -0.00000 2.08638 A47 2.20649 0.00000 0.00000 -0.00000 0.00000 2.20649 A48 2.11244 0.00000 0.00000 -0.00000 0.00000 2.11244 A49 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09402 A50 2.07672 0.00000 0.00000 -0.00000 0.00000 2.07672 A51 2.10757 -0.00000 -0.00000 -0.00000 -0.00000 2.10757 A52 2.09802 0.00000 -0.00000 0.00000 -0.00000 2.09802 A53 2.07746 0.00000 0.00000 -0.00000 0.00000 2.07746 A54 2.08948 0.00000 -0.00000 0.00000 -0.00000 2.08948 A55 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A56 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A57 2.09320 0.00000 0.00000 -0.00000 0.00000 2.09320 A58 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0.00427 D101 -3.12672 0.00000 0.00000 -0.00000 0.00000 -3.12672 D102 0.01492 -0.00000 0.00000 0.00000 0.00000 0.01492 D103 0.00018 0.00000 -0.00000 0.00000 -0.00000 0.00018 D104 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D105 -0.01164 -0.00000 -0.00000 -0.00000 -0.00000 -0.01164 D106 3.12677 0.00000 -0.00000 -0.00000 -0.00000 3.12677 D107 -3.13827 -0.00000 0.00000 -0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D109 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 D110 -0.00036 -0.00000 -0.00000 0.00000 -0.00000 -0.00036 D111 -0.00074 0.00000 0.00000 -0.00000 0.00000 -0.00074 D112 3.14118 0.00000 0.00000 -0.00000 0.00000 3.14118 D113 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 -0.00000 0.00000 0.00049 D115 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D116 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D120 0.00061 0.00000 0.00000 -0.00000 0.00000 0.00061 D121 3.13817 0.00000 -0.00000 0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 -0.00000 0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.429170D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978059 7.926401 6.673582 2 9 0 -1.989412 10.819174 2.821716 3 9 0 2.367564 9.376282 -0.054898 4 8 0 1.084481 8.418437 4.469831 5 7 0 1.125877 11.197401 5.089309 6 7 0 2.143104 10.918400 5.935860 7 7 0 2.702437 12.622692 4.566928 8 7 0 -0.492324 7.381529 6.489975 9 7 0 3.769277 4.254757 11.990189 10 6 0 3.060294 11.796352 5.583937 11 6 0 1.480559 12.212782 4.284071 12 6 0 -0.101829 10.427940 5.115861 13 6 0 -0.055093 9.191356 4.179645 14 6 0 -1.351173 8.339218 4.373842 15 6 0 -1.368881 7.117870 3.443957 16 6 0 -1.478315 7.879549 5.803316 17 6 0 -2.193849 7.228679 8.034130 18 6 0 -0.874526 7.012759 7.765484 19 6 0 2.985386 4.722569 11.278683 20 6 0 0.121028 6.429868 8.682280 21 6 0 -0.114494 6.371357 10.060182 22 6 0 0.818184 5.810054 10.914168 23 6 0 2.013894 5.301918 10.397293 24 6 0 2.264454 5.362002 9.023829 25 6 0 1.322527 5.922481 8.178019 26 6 0 0.069753 9.649394 2.729937 27 6 0 1.178917 9.295017 1.966149 28 6 0 1.283332 9.734476 0.658317 29 6 0 0.320489 10.524943 0.057869 30 6 0 -0.791307 10.885729 0.808382 31 6 0 -0.893041 10.445746 2.114688 32 1 0 4.018747 11.847704 6.081348 33 1 0 0.825723 12.618010 3.526317 34 1 0 0.912955 7.973622 5.322931 35 1 0 -2.207704 8.974698 4.140634 36 1 0 -2.744116 7.002887 8.934738 37 1 0 -1.027610 6.782091 10.475277 38 1 0 0.628824 5.770799 11.980412 39 1 0 3.191763 4.967867 8.624698 40 1 0 1.511327 5.963710 7.112580 41 1 0 1.953973 8.677614 2.398854 42 1 0 0.440833 10.847490 -0.969069 43 1 0 -1.579812 11.502668 0.394577 44 1 0 -0.929711 11.081078 4.841295 45 1 0 -0.240079 10.104662 6.146837 46 1 0 -0.486707 6.499196 3.616865 47 1 0 -2.259823 6.513975 3.627439 48 1 0 -1.377197 7.427805 2.397702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917564 0.000000 3 F 8.714946 5.416648 0.000000 4 O 4.647886 4.234222 4.799681 0.000000 5 N 5.481939 3.871700 5.596527 2.847474 0.000000 6 N 5.976839 5.175464 6.190128 3.085408 1.352495 7 N 7.665584 5.320892 5.657967 4.505882 2.188579 8 N 2.551367 5.245455 7.415751 2.764503 4.375080 9 N 9.342046 12.661555 13.163546 9.005562 10.139527 10 C 7.254347 5.838174 6.175199 4.068831 2.084555 11 C 6.630392 4.015137 5.259198 3.819482 1.343580 12 C 4.117875 2.996521 5.825859 2.421320 1.449150 13 C 4.045191 2.869730 4.882091 1.407210 2.499279 14 C 2.847101 2.994432 5.875222 2.438831 3.849270 15 C 3.697791 3.804194 5.594947 2.960215 5.057032 16 C 1.734587 4.218122 7.165867 2.938793 4.277822 17 C 1.718397 6.332669 9.531582 4.986702 5.953428 18 C 2.540047 6.338186 8.789525 4.083499 5.354881 19 C 8.187440 11.551515 12.267388 7.977051 9.148201 20 C 3.984823 7.620116 9.490340 4.756823 6.053803 21 C 4.699705 8.700217 10.839973 6.072899 7.038381 22 C 6.072310 9.922785 11.637825 6.957302 7.940224 23 C 6.758219 10.190974 11.223806 6.761014 7.982481 24 C 6.291561 9.292056 9.927152 5.610082 7.129424 25 C 4.977356 7.977251 8.988980 4.476284 6.115847 26 C 5.273538 2.370014 3.620750 2.360542 3.013032 27 C 6.427557 3.618475 2.346085 2.654380 3.657322 28 C 7.590257 4.070346 1.346305 4.037219 4.668900 29 C 7.835847 3.614009 2.350033 4.948380 5.139673 30 C 6.923878 2.343800 3.605848 4.797116 4.700965 31 C 5.610518 1.356969 4.059853 3.683378 3.672789 32 H 8.042552 6.912384 6.818200 4.792367 3.126616 33 H 6.810670 3.414274 5.070619 4.312029 2.133346 34 H 4.119038 4.772523 5.744945 0.977272 3.239238 35 H 2.847490 2.278000 6.220678 3.355037 4.117421 36 H 2.453657 7.245872 10.610176 6.049573 6.881724 37 H 4.423413 8.706326 11.364049 6.572970 7.289796 38 H 6.768949 10.780675 12.683509 7.976618 8.785350 39 H 7.115228 9.734319 9.769791 5.797412 7.454794 40 H 4.919294 7.364931 7.984455 3.632079 5.624386 41 H 6.569822 4.507258 2.584588 2.261003 3.778044 42 H 8.867452 4.502992 2.590841 5.991345 6.107018 43 H 7.360074 2.554592 4.506142 5.763561 5.427195 44 H 4.183897 2.295705 6.144189 3.359258 2.073761 45 H 3.538194 3.824542 6.766968 2.722162 2.044085 46 H 4.193718 4.642477 5.468668 2.622912 5.180893 47 H 3.433627 4.388285 6.570016 3.939665 5.961082 48 H 4.592875 3.472171 4.882115 3.366738 5.264976 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445445 6.432294 0.000000 9 N 9.148960 11.236782 7.628257 0.000000 10 C 1.317531 1.358383 5.738699 9.920604 0.000000 11 C 2.200636 1.319478 5.665623 11.311616 2.087733 12 C 2.439810 3.603078 3.364714 10.017486 3.477164 13 C 3.301370 4.419053 2.967200 10.000021 4.296938 14 C 4.615415 5.900609 2.476451 10.045425 5.733860 15 C 5.743488 6.938282 3.180581 10.374785 6.788616 16 C 4.729361 6.442418 1.300655 8.885592 5.999037 17 C 6.068438 8.067867 2.302816 7.749419 7.380589 18 C 5.263805 7.382193 1.381663 6.857085 6.566941 19 C 8.224568 10.370133 6.488163 1.157399 9.081528 20 C 5.637245 7.870887 2.467399 5.383595 6.858437 21 C 6.540824 8.785791 3.729555 4.825826 7.716646 22 C 7.254940 9.499994 4.874469 3.505099 8.323111 23 C 7.173978 9.384081 5.086556 2.591376 8.151137 24 C 6.357974 8.530733 4.254260 3.505678 7.339419 25 C 5.537132 7.735435 2.876108 4.827062 6.652177 26 C 4.023320 4.375622 4.426854 11.337586 4.658120 27 C 4.395866 4.489832 5.188400 11.515015 4.783791 28 C 5.476618 5.062894 6.534336 12.830376 5.627670 29 C 6.166645 5.514150 7.205117 13.913649 6.297654 30 C 5.907865 5.417560 6.682014 13.776847 6.202418 31 C 4.903360 4.866214 5.356598 12.553528 5.430349 32 H 2.098287 2.150987 6.361089 9.624421 1.081058 33 H 3.229561 2.145914 6.159647 12.257472 3.146780 34 H 3.249718 5.038615 1.920254 8.151126 4.392318 35 H 5.092185 6.131808 3.316643 10.936986 6.147899 36 H 6.943302 8.962417 3.345266 7.701447 8.239925 37 H 6.911497 9.106836 4.065524 5.629609 8.110424 38 H 8.082540 10.305729 5.830636 3.487252 9.117797 39 H 6.613499 8.677631 4.894415 3.488349 7.476076 40 H 5.131546 7.227802 2.532284 5.640029 6.225413 41 H 4.191337 4.563374 4.939785 10.716841 4.592955 42 H 7.112018 6.238066 8.277742 14.915933 7.120661 43 H 6.701290 6.082814 7.437762 14.683432 6.967517 44 H 3.265996 3.955294 4.073833 10.944672 4.121077 45 H 2.527102 4.182701 2.756234 9.189183 3.751151 46 H 5.641189 6.969251 3.005546 9.657301 6.671616 47 H 6.641802 7.926101 3.474307 10.554132 7.748228 48 H 6.090594 6.952396 4.187104 11.338881 6.994828 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390891 1.551717 0.000000 14 C 4.799090 2.544448 1.563226 0.000000 15 C 5.897731 3.918833 2.562542 1.535152 0.000000 16 C 5.462595 2.976845 2.526402 1.506936 2.481674 17 C 7.239164 4.809169 4.825291 3.916773 4.665034 18 C 6.686322 4.391016 4.275044 3.672863 4.350981 19 C 10.358205 8.947767 8.922495 8.919794 9.277933 20 C 7.391526 5.362237 5.284937 4.937168 5.489372 21 C 8.368387 6.395493 6.522012 6.142989 6.775338 22 C 9.240771 7.469381 7.586146 7.340207 7.892889 23 C 9.242077 7.658062 7.620210 7.538623 7.942905 24 C 8.367376 6.821674 6.596239 6.599921 6.886158 25 C 7.399709 5.630699 5.345127 5.240330 5.575301 26 C 3.313105 2.515594 1.525463 2.537324 2.998017 27 C 3.738596 3.583925 2.536354 3.621035 3.662671 28 C 4.396248 4.719032 3.806062 4.763663 4.651951 29 C 4.696312 5.076519 4.348396 5.118542 5.091926 30 C 4.359227 4.386266 3.844258 4.417089 4.634286 31 C 3.669143 3.103768 2.557283 3.122678 3.614988 32 H 3.131435 4.463971 5.221956 6.637853 7.638959 33 H 1.080374 2.860666 3.597865 4.874960 5.922383 34 H 4.401350 2.663896 1.930569 2.482077 3.077277 35 H 4.910096 2.738191 2.163838 1.091726 2.153322 36 H 8.162083 5.770311 5.884824 4.952560 5.661552 37 H 8.608969 6.547719 6.810678 6.305304 7.047601 38 H 10.072649 8.327357 8.545170 8.269043 8.869977 39 H 8.617311 7.278192 6.938186 7.076302 7.229251 40 H 6.859468 5.149612 4.633948 4.619267 4.804839 41 H 4.034300 3.830417 2.733403 3.865110 3.816596 42 H 5.526349 6.123470 5.431204 6.168420 6.054744 43 H 4.999829 5.062608 4.689741 5.088639 5.345060 44 H 2.720414 1.089663 2.184900 2.813172 4.225215 45 H 3.297675 1.089281 2.176740 2.737670 4.183382 46 H 6.079504 4.222577 2.784015 2.169331 1.091277 47 H 6.848213 4.710781 3.511998 2.171237 1.091848 48 H 5.883974 4.244498 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717580 3.027145 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451991 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933605 3.763194 2.452139 2.418940 25 C 4.161016 3.753900 2.487154 3.717392 1.398328 26 C 3.869693 6.254456 5.761965 10.288614 6.767449 27 C 4.877323 7.243321 6.561830 10.530617 7.377982 28 C 6.126863 8.530675 7.910494 11.866270 8.755305 29 C 6.576014 8.989326 8.553995 12.910302 9.549339 30 C 5.870133 8.219037 7.962919 12.723017 9.093147 31 C 4.531433 6.861589 6.611901 11.479362 7.764591 32 H 6.785369 7.984052 7.082169 8.879621 7.163100 33 H 5.739889 7.647423 7.230506 11.273922 8.085397 34 H 2.440858 4.190199 3.175596 7.094737 3.780945 35 H 2.120347 4.267093 4.331986 9.797986 5.703131 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820246 2.742035 2.723898 4.581619 2.158303 38 H 6.858818 5.066167 4.644152 2.672938 3.401457 39 H 6.184474 5.870678 4.631904 2.673275 3.401496 40 H 3.784517 4.022155 2.686835 4.590174 2.148067 41 H 4.899782 7.145640 6.290696 9.775354 6.920512 42 H 7.639175 10.054597 9.629525 13.928275 10.619143 43 H 6.510895 8.775351 8.659502 13.611559 9.864693 44 H 3.387659 5.160738 5.010503 9.858935 6.122987 45 H 2.569506 3.956054 3.547168 8.105948 4.479172 46 H 2.769337 4.791525 4.198237 8.597400 5.102213 47 H 2.685141 4.464759 4.392180 9.447904 5.588107 48 H 3.436932 5.698762 5.407219 10.257790 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031934 9.070960 9.025995 7.925372 6.718700 27 C 8.702532 9.609482 9.366228 8.152168 7.069792 28 C 10.082636 10.990902 10.725155 9.490148 8.430822 29 C 10.839177 11.846396 11.706892 10.527269 9.387416 30 C 10.316658 11.422777 11.445319 10.360637 9.133109 31 C 8.963127 10.092015 10.174025 9.140594 7.882427 32 H 7.931278 8.369764 8.092845 7.334852 6.839144 33 H 9.088238 10.046325 10.106793 9.216411 8.167941 34 H 5.105335 5.995993 5.839454 4.726918 3.539274 35 H 6.797055 8.065465 8.393866 7.543034 6.170822 36 H 2.929226 4.246289 5.260325 5.271263 4.275218 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263977 9.056682 8.681817 7.414848 6.433368 42 H 11.915894 12.912377 12.744493 11.544444 10.426041 43 H 11.040898 12.199100 12.305217 11.267216 10.007199 44 H 7.076923 8.229132 8.540060 7.772008 6.543503 45 H 5.409954 6.503155 6.798024 6.086263 4.904904 46 H 6.455325 7.445018 7.325346 6.172306 4.940654 47 H 6.782548 7.941413 8.097201 7.135625 5.821587 48 H 7.837353 8.942427 8.944963 7.838030 6.554889 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626640 5.613886 6.430980 7.190905 7.201818 33 H 3.165185 3.687975 4.092628 4.082441 3.605934 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762624 4.037350 4.989100 5.046185 4.094157 36 H 7.308996 8.318971 9.601097 10.029730 9.215617 37 H 8.331622 9.142692 10.508555 11.151175 10.504501 38 H 10.046261 10.630531 12.013699 12.839159 12.369056 39 H 8.149347 8.192194 9.477652 10.607350 10.582095 40 H 5.905079 6.139532 7.478513 8.484803 8.322938 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739796 3.987831 4.920183 4.975284 4.040013 45 H 3.460993 4.488567 5.708036 6.129144 5.423378 46 H 3.319644 3.649080 4.727904 5.433660 5.217473 47 H 4.007903 4.724300 5.633938 5.957155 5.405169 48 H 2.671984 3.194752 3.927417 4.236652 3.850512 31 32 33 34 35 31 C 0.000000 32 H 6.467267 0.000000 33 H 3.108952 4.161364 0.000000 34 H 4.434619 5.022913 4.980539 0.000000 35 H 2.827857 7.126655 4.780459 3.484034 0.000000 36 H 7.860842 8.794908 8.574636 5.230836 5.211450 37 H 9.129070 8.392422 9.261795 5.633135 6.806457 38 H 11.022872 9.122461 10.880937 7.018206 8.931572 39 H 9.437850 7.381374 9.492961 5.012903 8.081817 40 H 7.130817 6.478578 7.590193 2.756925 5.632912 41 H 3.363411 5.279538 4.250982 3.182696 4.521240 42 H 3.383811 7.969334 4.846791 6.933346 6.052368 43 H 2.132492 7.987633 4.103460 6.554138 4.562655 44 H 2.799888 5.158748 2.678223 3.644677 2.561450 45 H 4.098893 4.602182 3.784175 2.559227 3.028732 46 H 4.242275 7.414805 6.258639 2.653987 3.060111 47 H 4.428920 8.595974 6.840326 3.882239 2.514208 48 H 3.069604 7.888026 5.750205 3.754953 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316982 0.000000 38 H 4.708598 2.455995 0.000000 39 H 6.282681 4.951682 4.298159 0.000000 40 H 4.744359 4.292282 4.950941 2.470237 0.000000 41 H 8.221589 8.815410 10.100091 7.352243 5.457143 42 H 11.091000 12.233432 13.910327 11.583521 9.503174 43 H 9.723065 11.144923 13.113504 11.541509 9.239413 44 H 6.056401 7.087498 9.033000 8.286859 6.107770 45 H 4.864525 5.513173 7.319013 6.656125 4.598648 46 H 5.799084 6.885523 8.468996 6.399570 4.061885 47 H 5.351728 6.962982 8.869540 7.555318 5.164355 48 H 6.691925 8.110880 9.929659 8.105687 5.719896 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478593 5.974386 4.513720 0.000000 45 H 4.571402 7.186902 6.069416 1.770147 0.000000 46 H 3.490842 6.387392 6.050847 4.763310 4.411459 47 H 4.893550 6.870282 5.983383 4.909284 4.829054 48 H 3.557909 5.131727 4.545115 4.417894 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724517 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4535767318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40162.chk" B after Tr= -0.000002 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000023 0.000016 -0.000015 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3629 724. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 2 cycles NFock= 2 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 0.000000032 0.000000599 0.000000205 2 9 0.000000308 0.000001104 0.000000651 3 9 -0.000000348 0.000000431 -0.000000059 4 8 -0.000000171 -0.000000082 -0.000000075 5 7 0.000000674 -0.000000097 0.000000243 6 7 0.000000795 -0.000000544 0.000000397 7 7 0.000000945 -0.000000594 0.000000376 8 7 -0.000000121 0.000000168 -0.000000137 9 7 -0.000000401 -0.000002163 -0.000001058 10 6 0.000000926 -0.000000805 0.000000351 11 6 0.000000921 0.000000012 0.000000491 12 6 0.000000401 0.000000100 0.000000382 13 6 0.000000112 0.000000351 0.000000144 14 6 -0.000000154 0.000000616 0.000000175 15 6 -0.000000626 0.000000821 -0.000000079 16 6 -0.000000290 0.000000487 0.000000015 17 6 -0.000000102 0.000000260 0.000000032 18 6 -0.000000229 -0.000000126 -0.000000020 19 6 -0.000000671 -0.000001584 -0.000001178 20 6 -0.000000216 -0.000000490 -0.000000375 21 6 -0.000000092 -0.000000715 -0.000000266 22 6 -0.000000017 -0.000001166 -0.000000598 23 6 -0.000000290 -0.000001383 -0.000000659 24 6 -0.000000511 -0.000001155 -0.000000602 25 6 -0.000000362 -0.000000754 -0.000000561 26 6 0.000000027 0.000000556 0.000000225 27 6 -0.000000185 0.000000403 0.000000072 28 6 -0.000000176 0.000000575 0.000000124 29 6 -0.000000030 0.000000957 0.000000346 30 6 0.000000131 0.000001114 0.000000547 31 6 0.000000239 0.000000892 0.000000459 32 1 0.000000972 -0.000001118 0.000000197 33 1 0.000000955 0.000000170 0.000000695 34 1 -0.000000126 -0.000000083 -0.000000174 35 1 -0.000000008 0.000000952 0.000000371 36 1 -0.000000041 0.000000211 0.000000056 37 1 0.000000034 -0.000000509 -0.000000167 38 1 -0.000000080 -0.000001232 -0.000000547 39 1 -0.000000659 -0.000001330 -0.000000947 40 1 -0.000000532 -0.000000608 -0.000000601 41 1 -0.000000280 0.000000115 -0.000000141 42 1 -0.000000048 0.000001105 0.000000398 43 1 0.000000271 0.000001413 0.000000722 44 1 0.000000651 0.000000468 0.000000573 45 1 0.000000514 0.000000057 0.000000351 46 1 -0.000000761 0.000000558 -0.000000283 47 1 -0.000000748 0.000001034 -0.000000072 48 1 -0.000000634 0.000001008 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002163 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000052 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 DE= -2.86D-11 DEPred=-4.43D-11 R= 6.47D-01 Trust test= 6.47D-01 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00186 0.00283 0.00300 0.00423 0.00567 Eigenvalues --- 0.00846 0.01002 0.01327 0.01582 0.01648 Eigenvalues --- 0.01826 0.01927 0.02043 0.02122 0.02125 Eigenvalues --- 0.02176 0.02188 0.02216 0.02224 0.02233 Eigenvalues --- 0.02238 0.02239 0.02260 0.02264 0.02278 Eigenvalues --- 0.02295 0.02301 0.02306 0.02360 0.02473 Eigenvalues --- 0.02512 0.02651 0.02778 0.03257 0.04359 Eigenvalues --- 0.04698 0.04965 0.05174 0.05475 0.05533 Eigenvalues --- 0.05612 0.05985 0.06736 0.06863 0.07284 Eigenvalues --- 0.07520 0.08385 0.08551 0.09563 0.12757 Eigenvalues --- 0.14948 0.15450 0.15852 0.15963 0.15993 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16022 0.16068 0.16268 0.17347 0.17510 Eigenvalues --- 0.18806 0.19380 0.21217 0.22023 0.22046 Eigenvalues --- 0.22500 0.23036 0.23316 0.23435 0.23719 Eigenvalues --- 0.24103 0.24561 0.24882 0.24991 0.25000 Eigenvalues --- 0.25134 0.25555 0.25769 0.25931 0.27141 Eigenvalues --- 0.28710 0.29487 0.30115 0.30279 0.31721 Eigenvalues --- 0.32764 0.33446 0.34047 0.34592 0.34645 Eigenvalues --- 0.34723 0.34900 0.34969 0.35154 0.35515 Eigenvalues --- 0.35535 0.35573 0.35599 0.35612 0.35715 Eigenvalues --- 0.35860 0.36028 0.36034 0.36293 0.36507 Eigenvalues --- 0.38353 0.40498 0.40760 0.42375 0.42772 Eigenvalues --- 0.43354 0.43769 0.46007 0.46126 0.46708 Eigenvalues --- 0.47089 0.47271 0.47434 0.47754 0.48192 Eigenvalues --- 0.48597 0.48777 0.49930 0.51366 0.51889 Eigenvalues --- 0.52871 0.53378 0.54029 0.56048 0.60143 Eigenvalues --- 0.64401 0.66954 1.30625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-4.74587106D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.71418 0.28582 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 0.00000 3.27789 R2 3.24730 0.00000 -0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 0.00000 -0.00000 0.00000 2.56430 R4 2.54415 -0.00000 -0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 0.00000 -0.00000 0.00000 0.00000 2.65924 R6 1.84678 -0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 0.00000 -0.00000 0.00000 0.00000 2.55584 R8 2.53900 0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 -0.00000 0.00000 -0.00000 2.73850 R10 2.48977 -0.00000 0.00000 -0.00000 0.00000 2.48977 R11 2.56697 0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 0.00000 2.49345 R13 2.45788 0.00000 -0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 0.00000 -0.00000 0.00000 2.18717 R16 2.04290 -0.00000 -0.00000 0.00000 0.00000 2.04290 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 -0.00000 0.00000 -0.00000 2.95407 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 -0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78464 0.00000 -0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 -0.00000 -0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 -0.00000 0.00000 2.64393 R34 2.64246 0.00000 -0.00000 0.00000 0.00000 2.64246 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04823 0.00000 -0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56249 0.00000 -0.00000 0.00000 0.00000 1.56249 A2 1.86281 0.00000 -0.00000 0.00000 0.00000 1.86281 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 0.00000 -0.00000 0.00000 0.00000 2.25997 A6 1.79151 -0.00000 -0.00000 0.00000 0.00000 1.79151 A7 1.78797 0.00000 -0.00000 0.00000 0.00000 1.78797 A8 1.96045 0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 -0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 -0.00000 0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 -0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 0.00000 -0.00000 0.00000 0.00000 2.14576 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 0.00000 -0.00000 0.00000 0.00000 1.89735 A17 1.85714 0.00000 0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 -0.00000 0.00000 0.00000 1.92679 A19 1.91597 0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89647 -0.00000 -0.00000 0.00000 0.00000 1.89647 A21 1.91525 -0.00000 0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86985 0.00000 -0.00000 -0.00000 -0.00000 1.86985 A24 1.91186 0.00000 -0.00000 0.00000 0.00000 1.91186 A25 1.91406 -0.00000 -0.00000 -0.00000 -0.00000 1.91406 A26 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92793 A27 1.94766 -0.00000 0.00000 0.00000 0.00000 1.94766 A28 1.93272 0.00000 0.00000 0.00000 0.00000 1.93272 A29 1.88246 -0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 -0.00000 -0.00000 1.90809 A31 1.90145 0.00000 -0.00000 0.00000 -0.00000 1.90145 A32 1.89020 0.00000 -0.00000 -0.00000 -0.00000 1.89019 A33 1.92382 0.00000 -0.00000 -0.00000 -0.00000 1.92382 A34 1.92587 -0.00000 -0.00000 0.00000 0.00000 1.92587 A35 1.93359 -0.00000 -0.00000 0.00000 0.00000 1.93359 A36 1.89594 0.00000 0.00000 -0.00000 0.00000 1.89594 A37 1.89557 -0.00000 0.00000 -0.00000 -0.00000 1.89557 A38 1.88809 0.00000 0.00000 -0.00000 0.00000 1.88809 A39 1.98330 -0.00000 -0.00000 -0.00000 -0.00000 1.98330 A40 2.14199 0.00000 -0.00000 0.00000 -0.00000 2.14199 A41 2.15752 -0.00000 0.00000 -0.00000 0.00000 2.15752 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10941 0.00000 -0.00000 0.00000 0.00000 2.10941 A44 2.24536 -0.00000 0.00000 -0.00000 -0.00000 2.24536 A45 1.99024 -0.00000 -0.00000 0.00000 0.00000 1.99024 A46 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A47 2.20649 0.00000 -0.00000 0.00000 0.00000 2.20649 A48 2.11244 0.00000 -0.00000 0.00000 0.00000 2.11244 A49 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A50 2.07672 -0.00000 -0.00000 0.00000 0.00000 2.07672 A51 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09802 0.00000 0.00000 -0.00000 -0.00000 2.09802 A53 2.07746 0.00000 -0.00000 0.00000 0.00000 2.07746 A54 2.08948 0.00000 0.00000 0.00000 0.00000 2.08948 A55 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A56 2.09439 0.00000 -0.00000 0.00000 0.00000 2.09439 A57 2.09320 0.00000 -0.00000 0.00000 0.00000 2.09320 A58 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A59 2.09558 0.00000 -0.00000 0.00000 0.00000 2.09558 A60 2.08963 0.00000 0.00000 0.00000 0.00000 2.08963 A61 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A62 2.09944 -0.00000 -0.00000 -0.00000 -0.00000 2.09944 A63 2.10734 -0.00000 0.00000 -0.00000 -0.00000 2.10734 A64 2.08384 -0.00000 0.00000 -0.00000 0.00000 2.08384 A65 2.09198 0.00000 -0.00000 0.00000 -0.00000 2.09198 A66 2.10600 -0.00000 -0.00000 -0.00000 -0.00000 2.10600 A67 2.13522 0.00000 0.00000 -0.00000 0.00000 2.13522 A68 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 A69 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A70 2.09065 -0.00000 -0.00000 -0.00000 -0.00000 2.09064 A71 2.10078 0.00000 -0.00000 0.00000 0.00000 2.10078 A72 2.06804 0.00000 -0.00000 0.00000 0.00000 2.06804 A73 2.07462 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-0.83676 D7 -2.93556 -0.00000 -0.00000 0.00000 -0.00000 -2.93557 D8 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D9 3.11820 -0.00000 0.00000 -0.00000 -0.00000 3.11820 D10 -0.00151 0.00000 -0.00000 0.00000 0.00000 -0.00151 D11 -3.13405 -0.00000 -0.00000 -0.00000 -0.00000 -3.13406 D12 -3.11609 0.00000 -0.00000 0.00001 0.00000 -3.11609 D13 0.03455 -0.00000 -0.00000 0.00000 0.00000 0.03455 D14 -1.55948 -0.00000 0.00000 -0.00002 -0.00001 -1.55949 D15 2.58135 -0.00000 0.00000 -0.00002 -0.00001 2.58134 D16 0.54171 -0.00000 0.00000 -0.00002 -0.00001 0.54170 D17 1.55237 -0.00000 0.00001 -0.00002 -0.00002 1.55235 D18 -0.58999 -0.00000 0.00001 -0.00002 -0.00002 -0.59000 D19 -2.62963 -0.00000 0.00001 -0.00002 -0.00002 -2.62965 D20 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 0.00000 0.00000 -0.00000 0.00000 3.13439 D22 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D23 -3.13513 0.00000 -0.00000 0.00000 0.00000 -3.13513 D24 0.00133 -0.00000 -0.00000 -0.00000 -0.00000 0.00133 D25 3.13347 0.00000 -0.00000 0.00000 0.00000 3.13347 D26 -0.00743 0.00000 -0.00000 0.00000 0.00000 -0.00743 D27 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12023 D28 0.01302 -0.00000 0.00000 -0.00000 -0.00000 0.01302 D29 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D30 0.92682 -0.00000 0.00000 -0.00001 -0.00001 0.92681 D31 3.04194 -0.00000 0.00000 -0.00001 -0.00001 3.04193 D32 -1.12267 -0.00000 0.00000 -0.00001 -0.00001 -1.12268 D33 3.05262 -0.00000 0.00000 -0.00001 -0.00001 3.05261 D34 -1.11545 -0.00000 0.00000 -0.00001 -0.00001 -1.11546 D35 1.00313 -0.00000 0.00000 -0.00001 -0.00001 1.00312 D36 -1.14027 -0.00000 0.00000 -0.00001 -0.00001 -1.14028 D37 0.97485 0.00000 0.00000 -0.00001 -0.00001 0.97484 D38 3.09343 -0.00000 0.00000 -0.00001 -0.00001 3.09342 D39 -1.05502 -0.00000 -0.00000 -0.00000 -0.00001 -1.05503 D40 1.07485 -0.00000 -0.00000 -0.00000 -0.00001 1.07485 D41 3.14029 -0.00000 -0.00000 -0.00000 -0.00001 3.14028 D42 3.11866 -0.00000 -0.00000 -0.00000 -0.00001 3.11865 D43 -1.03465 -0.00000 -0.00000 -0.00000 -0.00001 -1.03466 D44 1.03078 -0.00000 -0.00000 -0.00000 -0.00001 1.03078 D45 1.00846 -0.00000 -0.00000 -0.00000 -0.00001 1.00845 D46 3.13834 -0.00000 -0.00000 -0.00000 -0.00001 3.13833 D47 -1.07941 -0.00000 -0.00000 -0.00000 -0.00001 -1.07942 D48 -0.01007 -0.00000 0.00000 -0.00000 -0.00000 -0.01007 D49 -3.13616 -0.00000 0.00000 -0.00000 -0.00000 -3.13617 D50 2.06761 -0.00000 0.00000 -0.00001 -0.00000 2.06760 D51 -1.05849 -0.00000 0.00000 -0.00000 -0.00000 -1.05849 D52 -2.10670 0.00000 0.00000 -0.00001 -0.00000 -2.10670 D53 1.05040 -0.00000 -0.00000 -0.00000 -0.00000 1.05039 D54 1.00361 0.00000 -0.00000 -0.00000 -0.00000 1.00361 D55 3.09768 0.00000 -0.00000 -0.00000 -0.00000 3.09768 D56 -1.09496 0.00000 -0.00000 -0.00000 -0.00000 -1.09496 D57 -1.14039 -0.00000 -0.00000 -0.00000 -0.00000 -1.14040 D58 0.95367 -0.00000 -0.00000 -0.00000 -0.00000 0.95367 D59 3.04422 -0.00000 -0.00000 -0.00000 -0.00000 3.04422 D60 3.08023 0.00000 -0.00000 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0.00000 0.00049 D115 0.00022 0.00000 -0.00000 0.00000 0.00000 0.00022 D116 -3.14143 0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D117 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D120 0.00061 0.00000 -0.00000 0.00000 0.00000 0.00061 D121 3.13817 0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 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 0.000012 0.000004 NO Predicted change in Energy=-1.221834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978063 7.926389 6.673581 2 9 0 -1.989420 10.819167 2.821707 3 9 0 2.367569 9.376285 -0.054892 4 8 0 1.084477 8.418445 4.469835 5 7 0 1.125876 11.197403 5.089311 6 7 0 2.143089 10.918408 5.935882 7 7 0 2.702457 12.622671 4.566929 8 7 0 -0.492323 7.381539 6.489979 9 7 0 3.769282 4.254753 11.990181 10 6 0 3.060291 11.796346 5.583957 11 6 0 1.480578 12.212767 4.284061 12 6 0 -0.101834 10.427950 5.115857 13 6 0 -0.055097 9.191362 4.179645 14 6 0 -1.351177 8.339224 4.373845 15 6 0 -1.368888 7.117876 3.443959 16 6 0 -1.478317 7.879553 5.803318 17 6 0 -2.193851 7.228670 8.034129 18 6 0 -0.874525 7.012761 7.765485 19 6 0 2.985391 4.722567 11.278677 20 6 0 0.121031 6.429871 8.682279 21 6 0 -0.114491 6.371356 10.060182 22 6 0 0.818188 5.810053 10.914166 23 6 0 2.013898 5.301919 10.397290 24 6 0 2.264459 5.362008 9.023825 25 6 0 1.322531 5.922487 8.178017 26 6 0 0.069750 9.649395 2.729936 27 6 0 1.178918 9.295021 1.966152 28 6 0 1.283333 9.734476 0.658319 29 6 0 0.320488 10.524937 0.057866 30 6 0 -0.791311 10.885720 0.808375 31 6 0 -0.893046 10.445741 2.114683 32 1 0 4.018737 11.847698 6.081381 33 1 0 0.825757 12.617988 3.526291 34 1 0 0.912953 7.973635 5.322938 35 1 0 -2.207708 8.974705 4.140640 36 1 0 -2.744118 7.002868 8.934735 37 1 0 -1.027607 6.782088 10.475278 38 1 0 0.628828 5.770794 11.980410 39 1 0 3.191767 4.967875 8.624693 40 1 0 1.511330 5.963719 7.112578 41 1 0 1.953976 8.677623 2.398862 42 1 0 0.440833 10.847481 -0.969073 43 1 0 -1.579817 11.502654 0.394566 44 1 0 -0.929712 11.081090 4.841283 45 1 0 -0.240093 10.104676 6.146834 46 1 0 -0.486712 6.499203 3.616862 47 1 0 -2.259828 6.513980 3.627445 48 1 0 -1.377209 7.427812 2.397704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917572 0.000000 3 F 8.714949 5.416648 0.000000 4 O 4.647887 4.234222 4.799681 0.000000 5 N 5.481949 3.871713 5.596525 2.847468 0.000000 6 N 5.976837 5.175478 6.190146 3.085412 1.352495 7 N 7.665595 5.320915 5.657949 4.505863 2.188579 8 N 2.551367 5.245456 7.415749 2.764499 4.375072 9 N 9.342045 12.661560 13.163536 9.005560 10.139526 10 C 7.254349 5.838193 6.175207 4.068824 2.084555 11 C 6.630409 4.015158 5.259172 3.819462 1.343580 12 C 4.117888 2.996524 5.825856 2.421320 1.449150 13 C 4.045195 2.869730 4.882091 1.407210 2.499278 14 C 2.847101 2.994429 5.875225 2.438832 3.849269 15 C 3.697783 3.804183 5.594951 2.960220 5.057032 16 C 1.734587 4.218123 7.165868 2.938791 4.277821 17 C 1.718397 6.332677 9.531582 4.986701 5.953434 18 C 2.540047 6.338190 8.789523 4.083497 5.354880 19 C 8.187439 11.551520 12.267379 7.977049 9.148198 20 C 3.984823 7.620120 9.490335 4.756821 6.053800 21 C 4.699706 8.700224 10.839969 6.072896 7.038380 22 C 6.072311 9.922791 11.637819 6.957300 7.940223 23 C 6.758219 10.190978 11.223798 6.761012 7.982478 24 C 6.291560 9.292058 9.927143 5.610079 7.129418 25 C 4.977354 7.977252 8.988972 4.476281 6.115841 26 C 5.273543 2.370014 3.620750 2.360542 3.013035 27 C 6.427560 3.618475 2.346085 2.654380 3.657320 28 C 7.590261 4.070346 1.346305 4.037219 4.668901 29 C 7.835852 3.614009 2.350033 4.948379 5.139679 30 C 6.923884 2.343800 3.605848 4.797115 4.700975 31 C 5.610525 1.356969 4.059852 3.683378 3.672800 32 H 8.042548 6.912403 6.818217 4.792363 3.126617 33 H 6.810696 3.414297 5.070571 4.312003 2.133346 34 H 4.119038 4.772523 5.744945 0.977273 3.239228 35 H 2.847491 2.277998 6.220684 3.355038 4.117420 36 H 2.453658 7.245883 10.610176 6.049573 6.881734 37 H 4.423415 8.706334 11.364047 6.572968 7.289797 38 H 6.768950 10.780683 12.683504 7.976616 8.785350 39 H 7.115227 9.734319 9.769779 5.797409 7.454787 40 H 4.919293 7.364930 7.984446 3.632075 5.624378 41 H 6.569824 4.507258 2.584588 2.261002 3.778036 42 H 8.867457 4.502992 2.590840 5.991345 6.107024 43 H 7.360081 2.554592 4.506142 5.763561 5.427208 44 H 4.183922 2.295708 6.144180 3.359258 2.073762 45 H 3.538202 3.824541 6.766968 2.722166 2.044084 46 H 4.193712 4.642465 5.468665 2.622916 5.180890 47 H 3.433614 4.388276 6.570023 3.939668 5.961081 48 H 4.592868 3.472155 4.882125 3.366746 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445432 6.432278 0.000000 9 N 9.148953 11.236763 7.628256 0.000000 10 C 1.317531 1.358383 5.738682 9.920585 0.000000 11 C 2.200636 1.319478 5.665614 11.311607 2.087734 12 C 2.439810 3.603078 3.364715 10.017496 3.477164 13 C 3.301375 4.419046 2.967198 10.000022 4.296939 14 C 4.615414 5.900605 2.476452 10.045426 5.733857 15 C 5.743492 6.938276 3.180585 10.374786 6.788616 16 C 4.729354 6.442413 1.300655 8.885591 5.999029 17 C 6.068431 8.067871 2.302816 7.749418 7.380584 18 C 5.263793 7.382185 1.381663 6.857085 6.566927 19 C 8.224559 10.370113 6.488163 1.157399 9.081508 20 C 5.637231 7.870873 2.467399 5.383594 6.858419 21 C 6.540810 8.785781 3.729554 4.825826 7.716628 22 C 7.254927 9.499982 4.874468 3.505099 8.323092 23 C 7.173967 9.384063 5.086555 2.591376 8.151116 24 C 6.357964 8.530709 4.254260 3.505677 7.339397 25 C 5.537121 7.735413 2.876109 4.827061 6.652156 26 C 4.023334 4.375620 4.426852 11.337585 4.658130 27 C 4.395881 4.489818 5.188397 11.515010 4.783797 28 C 5.476636 5.062886 6.534334 12.830370 5.627682 29 C 6.166665 5.514155 7.205115 13.913645 6.297673 30 C 5.907884 5.417576 6.682013 13.776847 6.202440 31 C 4.903376 4.866228 5.356597 12.553530 5.430366 32 H 2.098287 2.150987 6.361069 9.624394 1.081058 33 H 3.229561 2.145914 6.159641 12.257466 3.146781 34 H 3.249711 5.038592 1.920250 8.151124 4.392302 35 H 5.092181 6.131810 3.316642 10.936985 6.147897 36 H 6.943296 8.962426 3.345266 7.701446 8.239922 37 H 6.911482 9.106831 4.065524 5.629609 8.110408 38 H 8.082526 10.305720 5.830636 3.487252 9.117779 39 H 6.613492 8.677602 4.894416 3.488348 7.476054 40 H 5.131537 7.227776 2.532285 5.640029 6.225391 41 H 4.191347 4.563348 4.939783 10.716834 4.592952 42 H 7.112039 6.238073 8.277741 14.915928 7.120682 43 H 6.701310 6.082838 7.437761 14.683434 6.967542 44 H 3.265994 3.955298 4.073842 10.944687 4.121078 45 H 2.527097 4.182702 2.756237 9.189200 3.751149 46 H 5.641194 6.969238 3.005552 9.657304 6.671613 47 H 6.641802 7.926096 3.474310 10.554128 7.748226 48 H 6.090604 6.952393 4.187108 11.338884 6.994835 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390884 1.551717 0.000000 14 C 4.799087 2.544448 1.563226 0.000000 15 C 5.897723 3.918833 2.562543 1.535152 0.000000 16 C 5.462595 2.976849 2.526403 1.506936 2.481673 17 C 7.239175 4.809182 4.825295 3.916773 4.665029 18 C 6.686321 4.391024 4.275045 3.672863 4.350981 19 C 10.358195 8.947776 8.922496 8.919794 9.277934 20 C 7.391521 5.362244 5.284937 4.937168 5.489373 21 C 8.368387 6.395502 6.522014 6.142990 6.775338 22 C 9.240769 7.469390 7.586148 7.340208 7.892889 23 C 9.242068 7.658071 7.620211 7.538623 7.942906 24 C 8.367362 6.821680 6.596239 6.599921 6.886160 25 C 7.399696 5.630704 5.345126 5.240330 5.575303 26 C 3.313098 2.515593 1.525463 2.537325 2.998015 27 C 3.738576 3.583922 2.536354 3.621037 3.662674 28 C 4.396230 4.719030 3.806062 4.763665 4.651952 29 C 4.696307 5.076518 4.348396 5.118542 5.091923 30 C 4.359234 4.386267 3.844259 4.417088 4.634279 31 C 3.669152 3.103769 2.557283 3.122677 3.614981 32 H 3.131436 4.463971 5.221958 6.637850 7.638961 33 H 1.080374 2.860667 3.597852 4.874958 5.922371 34 H 4.401330 2.663895 1.930569 2.482079 3.077285 35 H 4.910099 2.738188 2.163838 1.091726 2.153322 36 H 8.162100 5.770327 5.884829 4.952560 5.661546 37 H 8.608975 6.547729 6.810680 6.305304 7.047601 38 H 10.072650 8.327367 8.545172 8.269044 8.869978 39 H 8.617292 7.278197 6.938186 7.076302 7.229253 40 H 6.859450 5.149616 4.633947 4.619267 4.804841 41 H 4.034269 3.830413 2.733403 3.865114 3.816603 42 H 5.526345 6.123469 5.431204 6.168421 6.054741 43 H 4.999845 5.062609 4.689741 5.088637 5.345050 44 H 2.720420 1.089663 2.184900 2.813177 4.225216 45 H 3.297678 1.089281 2.176740 2.737666 4.183382 46 H 6.079490 4.222578 2.784014 2.169331 1.091277 47 H 6.848208 4.710781 3.511999 2.171237 1.091848 48 H 5.883968 4.244498 2.834326 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605466 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451991 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933604 3.763194 2.452138 2.418940 25 C 4.161015 3.753899 2.487154 3.717392 1.398328 26 C 3.869694 6.254459 5.761966 10.288613 6.767448 27 C 4.877324 7.243322 6.561829 10.530612 7.377979 28 C 6.126864 8.530677 7.910493 11.866264 8.755301 29 C 6.576015 8.989329 8.553995 12.910298 9.549338 30 C 5.870134 8.219042 7.962921 12.723016 9.093147 31 C 4.531434 6.861595 6.611903 11.479363 7.764592 32 H 6.785359 7.984040 7.082149 8.879593 7.163074 33 H 5.739893 7.647443 7.230511 11.273915 8.085397 34 H 2.440857 4.190197 3.175593 7.094735 3.780942 35 H 2.120347 4.267094 4.331986 9.797986 5.703130 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820247 2.742037 2.723899 4.581619 2.158303 38 H 6.858818 5.066167 4.644152 2.672938 3.401456 39 H 6.184473 5.870676 4.631904 2.673274 3.401496 40 H 3.784516 4.022154 2.686835 4.590174 2.148067 41 H 4.899783 7.145640 6.290694 9.775347 6.920507 42 H 7.639176 10.054601 9.629525 13.928270 10.619141 43 H 6.510896 8.775357 8.659505 13.611560 9.864695 44 H 3.387672 5.160761 5.010520 9.858949 6.123002 45 H 2.569508 3.956067 3.547178 8.105964 4.479184 46 H 2.769338 4.791522 4.198239 8.597403 5.102216 47 H 2.685139 4.464750 4.392177 9.447901 5.588105 48 H 3.436931 5.698758 5.407220 10.257792 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031935 9.070961 9.025995 7.925369 6.718697 27 C 8.702530 9.609479 9.366223 8.152162 7.069786 28 C 10.082634 10.990899 10.725150 9.490141 8.430816 29 C 10.839177 11.846395 11.706889 10.527264 9.387411 30 C 10.316661 11.422779 11.445319 10.360634 9.133106 31 C 8.963131 10.092018 10.174026 9.140593 7.882426 32 H 7.931251 8.369736 8.092816 7.334824 6.839118 33 H 9.088245 10.046329 10.106788 9.216398 8.167929 34 H 5.105332 5.995990 5.839451 4.726915 3.539271 35 H 6.797055 8.065465 8.393866 7.543033 6.170821 36 H 2.929228 4.246290 5.260325 5.271262 4.275217 37 H 1.083876 2.131768 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403496 3.868129 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263973 9.056676 8.681810 7.414840 6.433361 42 H 11.915894 12.912376 12.744489 11.544438 10.426035 43 H 11.040902 12.199103 12.305218 11.267214 10.007198 44 H 7.076940 8.229149 8.540075 7.772020 6.543514 45 H 5.409967 6.503169 6.798039 6.086277 4.904916 46 H 6.455328 7.445021 7.325349 6.172309 4.940658 47 H 6.782545 7.941410 8.097199 7.135624 5.821586 48 H 7.837354 8.942429 8.944965 7.838034 6.554893 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626653 5.613898 6.430999 7.190930 7.201844 33 H 3.165165 3.687935 4.092589 4.082417 3.605930 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762627 4.037354 4.989106 5.046190 4.094160 36 H 7.309000 8.318973 9.601099 10.029735 9.215623 37 H 8.331625 9.142692 10.508555 11.151177 10.504506 38 H 10.046262 10.630528 12.013696 12.839159 12.369059 39 H 8.149343 8.192187 9.477643 10.607342 10.582090 40 H 5.905075 6.139525 7.478505 8.484796 8.322933 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739792 3.987824 4.920175 4.975277 4.040008 45 H 3.460993 4.488567 5.708036 6.129143 5.423376 46 H 3.319638 3.649077 4.727899 5.433650 5.217462 47 H 4.007902 4.724304 5.633941 5.957155 5.405165 48 H 2.671984 3.194760 3.927422 4.236650 3.850503 31 32 33 34 35 31 C 0.000000 32 H 6.467287 0.000000 33 H 3.108951 4.161364 0.000000 34 H 4.434619 5.022898 4.980518 0.000000 35 H 2.827859 7.126653 4.780465 3.484034 0.000000 36 H 7.860849 8.794897 8.574663 5.230834 5.211451 37 H 9.129075 8.392397 9.261809 5.633131 6.806456 38 H 11.022876 9.122433 10.880945 7.018203 8.931572 39 H 9.437847 7.381347 9.492942 5.012901 8.081816 40 H 7.130813 6.478554 7.590175 2.756923 5.632911 41 H 3.363411 5.279543 4.250935 3.182696 4.521245 42 H 3.383811 7.969362 4.846768 6.933346 6.052373 43 H 2.132492 7.987662 4.103469 6.554138 4.562657 44 H 2.799885 5.158748 2.678232 3.644679 2.561451 45 H 4.098892 4.602179 3.784180 2.559230 3.028722 46 H 4.242265 7.414804 6.258618 2.653998 3.060111 47 H 4.428915 8.595972 6.840320 3.882244 2.514210 48 H 3.069595 7.888036 5.750191 3.754964 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316987 0.000000 38 H 4.708599 2.455996 0.000000 39 H 6.282679 4.951682 4.298159 0.000000 40 H 4.744357 4.292282 4.950941 2.470237 0.000000 41 H 8.221589 8.815407 10.100086 7.352234 5.457136 42 H 11.091004 12.233434 13.910327 11.583512 9.503166 43 H 9.723073 11.144929 13.113509 11.541506 9.239409 44 H 6.056428 7.087518 9.033019 8.286868 6.107778 45 H 4.864540 5.513184 7.319028 6.656139 4.598659 46 H 5.799080 6.885525 8.468999 6.399574 4.061889 47 H 5.351717 6.962978 8.869537 7.555317 5.164356 48 H 6.691919 8.110880 9.929660 8.105691 5.719900 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478585 5.974378 4.513717 0.000000 45 H 4.571402 7.186901 6.069414 1.770147 0.000000 46 H 3.490844 6.387383 6.050834 4.763312 4.411463 47 H 4.893558 6.870282 5.983376 4.909287 4.829052 48 H 3.557924 5.131725 4.545102 4.417892 4.744955 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299188 0.0724518 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4536018430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000007 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3154 1676. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2772 383. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000067 0.000000769 0.000000272 2 9 0.000000413 0.000001071 0.000000634 3 9 -0.000000344 0.000000404 -0.000000070 4 8 -0.000000139 0.000000020 -0.000000150 5 7 0.000000745 -0.000000125 0.000000489 6 7 0.000000652 -0.000000638 0.000000074 7 7 0.000001010 -0.000000284 0.000000581 8 7 -0.000000238 -0.000000095 -0.000000026 9 7 -0.000000516 -0.000002062 -0.000001154 10 6 0.000000841 -0.000000850 0.000000223 11 6 0.000001015 -0.000000255 0.000000535 12 6 0.000000535 0.000000172 0.000000432 13 6 0.000000052 0.000000311 0.000000147 14 6 -0.000000234 0.000000626 0.000000142 15 6 -0.000000533 0.000000867 -0.000000040 16 6 -0.000000094 0.000000453 0.000000093 17 6 -0.000000080 0.000000229 0.000000002 18 6 -0.000000078 -0.000000021 -0.000000268 19 6 -0.000000243 -0.000001868 -0.000000785 20 6 -0.000000252 -0.000000518 -0.000000271 21 6 -0.000000136 -0.000000652 -0.000000431 22 6 -0.000000227 -0.000001067 -0.000000478 23 6 -0.000000401 -0.000001309 -0.000000793 24 6 -0.000000453 -0.000001189 -0.000000854 25 6 -0.000000475 -0.000000733 -0.000000590 26 6 -0.000000043 0.000000568 0.000000266 27 6 -0.000000105 0.000000382 -0.000000024 28 6 -0.000000153 0.000000585 0.000000147 29 6 -0.000000060 0.000000964 0.000000355 30 6 0.000000182 0.000001135 0.000000505 31 6 0.000000079 0.000000999 0.000000550 32 1 0.000000986 -0.000001110 0.000000188 33 1 0.000000858 0.000000217 0.000000644 34 1 -0.000000213 -0.000000196 -0.000000133 35 1 -0.000000012 0.000000934 0.000000325 36 1 -0.000000037 0.000000269 0.000000061 37 1 0.000000086 -0.000000508 -0.000000172 38 1 -0.000000044 -0.000001227 -0.000000490 39 1 -0.000000639 -0.000001344 -0.000000914 40 1 -0.000000544 -0.000000604 -0.000000552 41 1 -0.000000277 0.000000065 -0.000000156 42 1 -0.000000050 0.000001100 0.000000395 43 1 0.000000290 0.000001411 0.000000735 44 1 0.000000603 0.000000447 0.000000551 45 1 0.000000487 0.000000073 0.000000367 46 1 -0.000000753 0.000000532 -0.000000268 47 1 -0.000000763 0.000001025 -0.000000083 48 1 -0.000000632 0.000001026 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000615 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 0.000000051 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 80 DE= 6.37D-12 DEPred=-1.22D-11 R=-5.21D-01 Trust test=-5.21D-01 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00242 0.00251 0.00301 0.00419 0.00572 Eigenvalues --- 0.00846 0.00999 0.01297 0.01589 0.01650 Eigenvalues --- 0.01826 0.01926 0.02051 0.02123 0.02126 Eigenvalues --- 0.02176 0.02188 0.02216 0.02224 0.02233 Eigenvalues --- 0.02237 0.02242 0.02260 0.02264 0.02278 Eigenvalues --- 0.02295 0.02300 0.02309 0.02360 0.02460 Eigenvalues --- 0.02514 0.02662 0.02783 0.03255 0.04357 Eigenvalues --- 0.04702 0.04965 0.05176 0.05463 0.05529 Eigenvalues --- 0.05614 0.05999 0.06740 0.06856 0.07325 Eigenvalues --- 0.07366 0.08380 0.08559 0.09558 0.12736 Eigenvalues --- 0.14913 0.15455 0.15848 0.15962 0.15988 Eigenvalues --- 0.15994 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16023 0.16071 0.16288 0.17346 0.17484 Eigenvalues --- 0.18807 0.19389 0.21265 0.22016 0.22032 Eigenvalues --- 0.22567 0.23036 0.23250 0.23416 0.23738 Eigenvalues --- 0.24105 0.24557 0.24871 0.24987 0.25002 Eigenvalues --- 0.25138 0.25538 0.25786 0.25962 0.27025 Eigenvalues --- 0.28779 0.29508 0.30083 0.30269 0.31501 Eigenvalues --- 0.32762 0.33422 0.34094 0.34584 0.34644 Eigenvalues --- 0.34720 0.34870 0.34963 0.35157 0.35510 Eigenvalues --- 0.35535 0.35570 0.35597 0.35610 0.35708 Eigenvalues --- 0.35860 0.36023 0.36031 0.36307 0.36497 Eigenvalues --- 0.38284 0.40495 0.40754 0.42322 0.42764 Eigenvalues --- 0.43304 0.43721 0.45909 0.46121 0.46710 Eigenvalues --- 0.47096 0.47273 0.47443 0.47754 0.48165 Eigenvalues --- 0.48591 0.48764 0.50043 0.51362 0.51869 Eigenvalues --- 0.52871 0.53299 0.54031 0.55998 0.60096 Eigenvalues --- 0.64219 0.66975 1.30556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-4.22701617D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41571095D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 -0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 -0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 -0.00000 0.00000 -0.00000 -0.00000 2.25997 A6 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 -0.00000 0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 -0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.89735 -0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 -0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 -0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 0.00000 0.00000 0.00000 0.00000 1.91525 A22 1.92452 0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 -0.00000 0.00000 0.00000 0.00000 1.86985 A24 1.91186 -0.00000 0.00000 -0.00000 -0.00000 1.91186 A25 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A26 1.92793 0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 0.00000 0.00000 -0.00000 -0.00000 1.94766 A28 1.93272 -0.00000 0.00000 -0.00000 -0.00000 1.93272 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90145 -0.00000 0.00000 0.00000 0.00000 1.90145 A32 1.89019 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92382 0.00000 0.00000 0.00000 0.00000 1.92382 A34 1.92587 0.00000 0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A37 1.89557 0.00000 0.00000 -0.00000 -0.00000 1.89557 A38 1.88809 0.00000 0.00000 -0.00000 -0.00000 1.88809 A39 1.98330 0.00000 0.00000 0.00000 0.00000 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D121 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 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 0.000022 0.000004 NO Predicted change in Energy=-1.426873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978051 7.926425 6.673592 2 9 0 -1.989415 10.819162 2.821708 3 9 0 2.367576 9.376285 -0.054890 4 8 0 1.084484 8.418443 4.469837 5 7 0 1.125869 11.197411 5.089305 6 7 0 2.143098 10.918416 5.935855 7 7 0 2.702418 12.622715 4.566927 8 7 0 -0.492323 7.381526 6.489976 9 7 0 3.769269 4.254721 11.990177 10 6 0 3.060281 11.796376 5.583934 11 6 0 1.480542 12.212797 4.284069 12 6 0 -0.101834 10.427945 5.115859 13 6 0 -0.055091 9.191358 4.179646 14 6 0 -1.351170 8.339216 4.373843 15 6 0 -1.368871 7.117865 3.443962 16 6 0 -1.478312 7.879554 5.803319 17 6 0 -2.193842 7.228703 8.034139 18 6 0 -0.874523 7.012767 7.765488 19 6 0 2.985380 4.722541 11.278674 20 6 0 0.121029 6.429868 8.682281 21 6 0 -0.114484 6.371367 10.060185 22 6 0 0.818191 5.810056 10.914168 23 6 0 2.013890 5.301899 10.397288 24 6 0 2.264443 5.361974 9.023822 25 6 0 1.322519 5.922461 8.178015 26 6 0 0.069756 9.649393 2.729937 27 6 0 1.178924 9.295019 1.966154 28 6 0 1.283340 9.734475 0.658321 29 6 0 0.320494 10.524935 0.057868 30 6 0 -0.791305 10.885717 0.808377 31 6 0 -0.893041 10.445738 2.114684 32 1 0 4.018734 11.847734 6.081345 33 1 0 0.825704 12.618021 3.526316 34 1 0 0.912955 7.973625 5.322935 35 1 0 -2.207702 8.974693 4.140630 36 1 0 -2.744107 7.002919 8.934751 37 1 0 -1.027592 6.782116 10.475284 38 1 0 0.628837 5.770809 11.980414 39 1 0 3.191743 4.967823 8.624687 40 1 0 1.511311 5.963683 7.112574 41 1 0 1.953983 8.677621 2.398863 42 1 0 0.440839 10.847480 -0.969071 43 1 0 -1.579812 11.502651 0.394567 44 1 0 -0.929719 11.081077 4.841289 45 1 0 -0.240084 10.104670 6.146836 46 1 0 -0.486696 6.499194 3.616875 47 1 0 -2.259811 6.513968 3.627445 48 1 0 -1.377185 7.427797 2.397707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917555 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647882 4.234222 4.799681 0.000000 5 N 5.481923 3.871700 5.596523 2.847476 0.000000 6 N 5.976825 5.175464 6.190119 3.085408 1.352495 7 N 7.665567 5.320892 5.657969 4.505890 2.188579 8 N 2.551367 5.245457 7.415751 2.764503 4.375089 9 N 9.342046 12.661563 13.163541 9.005564 10.139554 10 C 7.254332 5.838174 6.175193 4.068836 2.084555 11 C 6.630374 4.015136 5.259200 3.819489 1.343580 12 C 4.117859 2.996522 5.825858 2.421320 1.449150 13 C 4.045184 2.869730 4.882091 1.407210 2.499279 14 C 2.847101 2.994430 5.875224 2.438831 3.849270 15 C 3.697802 3.804192 5.594950 2.960215 5.057032 16 C 1.734586 4.218119 7.165869 2.938792 4.277821 17 C 1.718397 6.332664 9.531581 4.986698 5.953418 18 C 2.540047 6.338185 8.789524 4.083497 5.354883 19 C 8.187440 11.551522 12.267383 7.977052 9.148225 20 C 3.984823 7.620118 9.490337 4.756822 6.053813 21 C 4.699705 8.700218 10.839967 6.072893 7.038382 22 C 6.072311 9.922787 11.637818 6.957298 7.940233 23 C 6.758219 10.190980 11.223803 6.761015 7.982502 24 C 6.291561 9.292063 9.927152 5.610088 7.129454 25 C 4.977355 7.977256 8.988981 4.476290 6.115873 26 C 5.273534 2.370014 3.620750 2.360542 3.013030 27 C 6.427556 3.618475 2.346085 2.654380 3.657319 28 C 7.590256 4.070346 1.346305 4.037219 4.668897 29 C 7.835845 3.614009 2.350033 4.948380 5.139670 30 C 6.923873 2.343800 3.605848 4.797115 4.700963 31 C 5.610512 1.356969 4.059853 3.683378 3.672788 32 H 8.042538 6.912383 6.818193 4.792371 3.126616 33 H 6.810651 3.414273 5.070627 4.312036 2.133346 34 H 4.119033 4.772523 5.744944 0.977272 3.239246 35 H 2.847490 2.277998 6.220678 3.355037 4.117420 36 H 2.453657 7.245866 10.610175 6.049568 6.881710 37 H 4.423414 8.706324 11.364041 6.572961 7.289787 38 H 6.768950 10.780678 12.683501 7.976612 8.785353 39 H 7.115227 9.734328 9.769793 5.797422 7.454833 40 H 4.919293 7.364937 7.984459 3.632092 5.624420 41 H 6.569822 4.507258 2.584588 2.261003 3.778040 42 H 8.867450 4.502992 2.590840 5.991345 6.107015 43 H 7.360069 2.554592 4.506142 5.763561 5.427194 44 H 4.183878 2.295706 6.144187 3.359257 2.073761 45 H 3.538176 3.824544 6.766967 2.722162 2.044085 46 H 4.193729 4.642476 5.468673 2.622911 5.180893 47 H 3.433645 4.388282 6.570020 3.939665 5.961082 48 H 4.592885 3.472169 4.882118 3.366736 5.264976 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445457 6.432305 0.000000 9 N 9.148994 11.236821 7.628256 0.000000 10 C 1.317531 1.358384 5.738712 9.920644 0.000000 11 C 2.200636 1.319478 5.665633 11.311647 2.087733 12 C 2.439810 3.603078 3.364720 10.017504 3.477164 13 C 3.301369 4.419056 2.967202 10.000026 4.296939 14 C 4.615416 5.900612 2.476450 10.045424 5.733862 15 C 5.743487 6.938287 3.180574 10.374771 6.788618 16 C 4.729362 6.442418 1.300655 8.885592 5.999038 17 C 6.068429 8.067856 2.302816 7.749419 7.380580 18 C 5.263809 7.382196 1.381662 6.857085 6.566946 19 C 8.224599 10.370168 6.488163 1.157399 9.081565 20 C 5.637258 7.870900 2.467399 5.383595 6.858452 21 C 6.540828 8.785794 3.729554 4.825827 7.716650 22 C 7.254952 9.500006 4.874468 3.505100 8.323124 23 C 7.174005 9.384111 5.086555 2.591376 8.151168 24 C 6.358012 8.530774 4.254260 3.505678 7.339463 25 C 5.537165 7.735469 2.876108 4.827062 6.652214 26 C 4.023316 4.375624 4.426854 11.337589 4.658119 27 C 4.395859 4.489835 5.188400 11.515014 4.783788 28 C 5.476611 5.062896 6.534336 12.830375 5.627666 29 C 6.166640 5.514151 7.205117 13.913650 6.297650 30 C 5.907861 5.417560 6.682014 13.776851 6.202416 31 C 4.903357 4.866215 5.356598 12.553533 5.430347 32 H 2.098287 2.150987 6.361102 9.624468 1.081058 33 H 3.229561 2.145914 6.159655 12.257500 3.146780 34 H 3.249725 5.038627 1.920253 8.151128 4.392329 35 H 5.092185 6.131808 3.316644 10.936988 6.147899 36 H 6.943290 8.962401 3.345265 7.701447 8.239911 37 H 6.911488 9.106824 4.065524 5.629609 8.110414 38 H 8.082545 10.305733 5.830636 3.487252 9.117803 39 H 6.613549 8.677686 4.894415 3.488349 7.476135 40 H 5.131589 7.227847 2.532284 5.640030 6.225461 41 H 4.191329 4.563378 4.939785 10.716838 4.592952 42 H 7.112012 6.238067 8.277742 14.915932 7.120657 43 H 6.701288 6.082814 7.437762 14.683437 6.967515 44 H 3.265997 3.955292 4.073839 10.944690 4.121076 45 H 2.527104 4.182700 2.756244 9.189203 3.751152 46 H 5.641188 6.969258 3.005537 9.657281 6.671619 47 H 6.641802 7.926105 3.474299 10.554113 7.748230 48 H 6.090592 6.952399 4.187097 11.338866 6.994829 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390895 1.551717 0.000000 14 C 4.799091 2.544448 1.563227 0.000000 15 C 5.897734 3.918833 2.562542 1.535151 0.000000 16 C 5.462595 2.976843 2.526401 1.506936 2.481674 17 C 7.239152 4.809159 4.825286 3.916773 4.665039 18 C 6.686323 4.391016 4.275042 3.672862 4.350978 19 C 10.358233 8.947783 8.922499 8.919793 9.277919 20 C 7.391537 5.362243 5.284938 4.937167 5.489365 21 C 8.368389 6.395493 6.522010 6.142988 6.775333 22 C 9.240780 7.469386 7.586146 7.340206 7.892881 23 C 9.242100 7.658076 7.620213 7.538622 7.942893 24 C 8.367409 6.821693 6.596246 6.599919 6.886142 25 C 7.399737 5.630716 5.345133 5.240328 5.575287 26 C 3.313108 2.515593 1.525463 2.537325 2.998018 27 C 3.738600 3.583923 2.536354 3.621036 3.662674 28 C 4.396250 4.719031 3.806062 4.763664 4.651954 29 C 4.696314 5.076519 4.348396 5.118542 5.091927 30 C 4.359228 4.386266 3.844258 4.417088 4.634286 31 C 3.669144 3.103768 2.557283 3.122678 3.614988 32 H 3.131435 4.463971 5.221957 6.637855 7.638961 33 H 1.080374 2.860665 3.597869 4.874962 5.922386 34 H 4.401361 2.663900 1.930569 2.482075 3.077271 35 H 4.910095 2.738191 2.163839 1.091726 2.153322 36 H 8.162067 5.770299 5.884819 4.952560 5.661559 37 H 8.608959 6.547711 6.810672 6.305303 7.047601 38 H 10.072653 8.327358 8.545167 8.269042 8.869972 39 H 8.617356 7.278217 6.938196 7.076300 7.229232 40 H 6.859506 5.149635 4.633958 4.619265 4.804821 41 H 4.034304 3.830415 2.733403 3.865113 3.816599 42 H 5.526351 6.123470 5.431204 6.168421 6.054746 43 H 4.999830 5.062609 4.689741 5.088637 5.345059 44 H 2.720412 1.089663 2.184899 2.813171 4.225214 45 H 3.297674 1.089281 2.176740 2.737671 4.183383 46 H 6.079509 4.222577 2.784015 2.169331 1.091277 47 H 6.848215 4.710781 3.511999 2.171237 1.091848 48 H 5.883978 4.244498 2.834323 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402212 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933605 3.763194 2.452139 2.418940 25 C 4.161015 3.753899 2.487154 3.717392 1.398328 26 C 3.869692 6.254453 5.761964 10.288617 6.767449 27 C 4.877324 7.243319 6.561829 10.530616 7.377981 28 C 6.126864 8.530674 7.910492 11.866269 8.755303 29 C 6.576014 8.989324 8.553993 12.910302 9.549338 30 C 5.870132 8.219034 7.962918 12.723020 9.093147 31 C 4.531431 6.861585 6.611900 11.479366 7.764591 32 H 6.785372 7.984044 7.082175 8.879664 7.163116 33 H 5.739887 7.647410 7.230506 11.273946 8.085405 34 H 2.440856 4.190194 3.175593 7.094739 3.780944 35 H 2.120347 4.267093 4.331987 9.797988 5.703132 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820247 2.742037 2.723899 4.581619 2.158302 38 H 6.858818 5.066167 4.644152 2.672938 3.401457 39 H 6.184474 5.870677 4.631904 2.673275 3.401496 40 H 3.784516 4.022154 2.686834 4.590174 2.148067 41 H 4.899784 7.145639 6.290695 9.775351 6.920510 42 H 7.639175 10.054596 9.629523 13.928274 10.619141 43 H 6.510893 8.775348 8.659501 13.611563 9.864694 44 H 3.387656 5.160726 5.010503 9.858951 6.122993 45 H 2.569505 3.956043 3.547169 8.105967 4.479180 46 H 2.769338 4.791530 4.198232 8.597382 5.102203 47 H 2.685143 4.464768 4.392178 9.447887 5.588099 48 H 3.436932 5.698766 5.407216 10.257776 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031931 9.070959 9.025997 7.925376 6.718704 27 C 8.702528 9.609477 9.366227 8.152170 7.069794 28 C 10.082631 10.990897 10.725153 9.490149 8.430824 29 C 10.839173 11.846393 11.706892 10.527271 9.387418 30 C 10.316656 11.422777 11.445321 10.360641 9.133112 31 C 8.963126 10.092015 10.174028 9.140599 7.882431 32 H 7.931283 8.369779 8.092880 7.334902 6.839186 33 H 9.088238 10.046333 10.106814 9.216440 8.167965 34 H 5.105330 5.995990 5.839455 4.726923 3.539279 35 H 6.797057 8.065467 8.393868 7.543035 6.170823 36 H 2.929227 4.246290 5.260325 5.271262 4.275217 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263971 9.056675 8.681814 7.414849 6.433370 42 H 11.915891 12.912374 12.744492 11.544445 10.426042 43 H 11.040897 12.199100 12.305220 11.267220 10.007202 44 H 7.076924 8.229138 8.540074 7.772027 6.543519 45 H 5.409956 6.503161 6.798040 6.086285 4.904925 46 H 6.455317 7.445007 7.325329 6.172285 4.940635 47 H 6.782544 7.941406 8.097186 7.135605 5.821569 48 H 7.837348 8.942420 8.944950 7.838015 6.554876 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626638 5.613882 6.430974 7.190900 7.201815 33 H 3.165191 3.687983 4.092636 4.082448 3.605938 34 H 3.200441 3.617292 4.999640 5.880572 5.636135 35 H 2.762624 4.037350 4.989101 5.046185 4.094156 36 H 7.308992 8.318969 9.601095 10.029728 9.215613 37 H 8.331617 9.142685 10.508548 11.151170 10.504497 38 H 10.046258 10.630525 12.013692 12.839155 12.369054 39 H 8.149354 8.192199 9.477656 10.607354 10.582100 40 H 5.905086 6.139538 7.478518 8.484807 8.322943 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739795 3.987829 4.920182 4.975284 4.040013 45 H 3.460993 4.488566 5.708035 6.129144 5.423378 46 H 3.319646 3.649083 4.727908 5.433662 5.217474 47 H 4.007904 4.724303 5.633940 5.957156 5.405168 48 H 2.671985 3.194754 3.927420 4.236653 3.850512 31 32 33 34 35 31 C 0.000000 32 H 6.467265 0.000000 33 H 3.108955 4.161364 0.000000 34 H 4.434618 5.022924 4.980549 0.000000 35 H 2.827855 7.126657 4.780457 3.484033 0.000000 36 H 7.860838 8.794895 8.574619 5.230831 5.211451 37 H 9.129066 8.392412 9.261784 5.633126 6.806459 38 H 11.022871 9.122468 10.880939 7.018201 8.931575 39 H 9.437857 7.381441 9.493000 5.012912 8.081818 40 H 7.130823 6.478631 7.590225 2.756938 5.632912 41 H 3.363411 5.279534 4.250990 3.182695 4.521241 42 H 3.383811 7.969329 4.846798 6.933345 6.052367 43 H 2.132492 7.987630 4.103463 6.554138 4.562653 44 H 2.799888 5.158748 2.678219 3.644680 2.561449 45 H 4.098894 4.602183 3.784173 2.559231 3.028734 46 H 4.242276 7.414808 6.258645 2.653980 3.060111 47 H 4.428919 8.595976 6.840329 3.882233 2.514208 48 H 3.069604 7.888027 5.750209 3.754948 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316985 0.000000 38 H 4.708599 2.455996 0.000000 39 H 6.282680 4.951682 4.298159 0.000000 40 H 4.744357 4.292281 4.950941 2.470237 0.000000 41 H 8.221588 8.815401 10.100083 7.352247 5.457151 42 H 11.090998 12.233427 13.910323 11.583524 9.503177 43 H 9.723061 11.144920 13.113504 11.541515 9.239417 44 H 6.056386 7.087492 9.033003 8.286883 6.107789 45 H 4.864510 5.513165 7.319016 6.656153 4.598675 46 H 5.799091 6.885520 8.468987 6.399546 4.061861 47 H 5.351740 6.962986 8.869536 7.555292 5.164331 48 H 6.691931 8.110879 9.929653 8.105668 5.719879 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478591 5.974386 4.513721 0.000000 45 H 4.571400 7.186902 6.069417 1.770147 0.000000 46 H 3.490847 6.387395 6.050847 4.763309 4.411460 47 H 4.893554 6.870283 5.983381 4.909282 4.829055 48 H 3.557913 5.131729 4.545114 4.417893 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724516 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4533720237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000017 0.000007 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3244 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3149 814. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000110 0.000000648 0.000000259 2 9 0.000000287 0.000001170 0.000000665 3 9 -0.000000257 0.000000386 -0.000000139 4 8 -0.000000099 -0.000000088 -0.000000040 5 7 0.000000743 -0.000000317 0.000000488 6 7 0.000000445 -0.000000248 0.000000222 7 7 0.000001534 -0.000000583 0.000000410 8 7 -0.000000270 0.000000297 -0.000000208 9 7 -0.000000528 -0.000002055 -0.000001164 10 6 0.000000991 -0.000000776 0.000000325 11 6 0.000000375 -0.000000320 0.000000637 12 6 0.000000650 0.000000322 0.000000306 13 6 -0.000000094 0.000000336 0.000000031 14 6 -0.000000101 0.000000768 0.000000111 15 6 -0.000000694 0.000000793 -0.000000071 16 6 0.000000090 0.000000265 0.000000109 17 6 -0.000000097 0.000000184 0.000000035 18 6 -0.000000200 -0.000000122 -0.000000015 19 6 -0.000000310 -0.000001830 -0.000000865 20 6 -0.000000218 -0.000000511 -0.000000421 21 6 -0.000000074 -0.000000726 -0.000000294 22 6 -0.000000218 -0.000001074 -0.000000540 23 6 -0.000000415 -0.000001290 -0.000000773 24 6 -0.000000493 -0.000001125 -0.000000801 25 6 -0.000000461 -0.000000717 -0.000000544 26 6 0.000000080 0.000000568 0.000000129 27 6 -0.000000297 0.000000419 0.000000179 28 6 -0.000000344 0.000000613 0.000000214 29 6 0.000000044 0.000000952 0.000000316 30 6 0.000000090 0.000001138 0.000000605 31 6 0.000000388 0.000000746 0.000000423 32 1 0.000000970 -0.000001117 0.000000184 33 1 0.000000932 0.000000270 0.000000602 34 1 -0.000000109 -0.000000105 -0.000000150 35 1 -0.000000000 0.000000922 0.000000398 36 1 -0.000000070 0.000000211 0.000000065 37 1 0.000000036 -0.000000530 -0.000000147 38 1 -0.000000071 -0.000001249 -0.000000525 39 1 -0.000000611 -0.000001332 -0.000000939 40 1 -0.000000495 -0.000000617 -0.000000584 41 1 -0.000000302 0.000000120 -0.000000169 42 1 -0.000000052 0.000001112 0.000000388 43 1 0.000000263 0.000001435 0.000000713 44 1 0.000000649 0.000000452 0.000000631 45 1 0.000000526 0.000000010 0.000000284 46 1 -0.000000741 0.000000563 -0.000000260 47 1 -0.000000736 0.000001036 -0.000000075 48 1 -0.000000627 0.000000998 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 RMS 0.000000619 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 0.000000084 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 81 DE= 6.32D-11 DEPred=-1.43D-11 R=-4.43D+00 Trust test=-4.43D+00 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00172 0.00300 0.00308 0.00425 0.00581 Eigenvalues --- 0.00848 0.00999 0.01319 0.01590 0.01649 Eigenvalues --- 0.01827 0.01928 0.02050 0.02124 0.02126 Eigenvalues --- 0.02177 0.02188 0.02216 0.02224 0.02234 Eigenvalues --- 0.02238 0.02240 0.02261 0.02264 0.02278 Eigenvalues --- 0.02295 0.02300 0.02307 0.02360 0.02476 Eigenvalues --- 0.02513 0.02669 0.02791 0.03257 0.04349 Eigenvalues --- 0.04702 0.04984 0.05170 0.05479 0.05533 Eigenvalues --- 0.05613 0.05986 0.06735 0.06867 0.07255 Eigenvalues --- 0.07510 0.08388 0.08552 0.09556 0.12784 Eigenvalues --- 0.14949 0.15405 0.15849 0.15963 0.15994 Eigenvalues --- 0.15999 0.16001 0.16001 0.16005 0.16015 Eigenvalues --- 0.16021 0.16067 0.16272 0.17341 0.17541 Eigenvalues --- 0.18831 0.19387 0.21161 0.21979 0.22023 Eigenvalues --- 0.22482 0.23036 0.23330 0.23426 0.23743 Eigenvalues --- 0.24104 0.24570 0.24880 0.24991 0.25002 Eigenvalues --- 0.25133 0.25532 0.25774 0.25942 0.27073 Eigenvalues --- 0.28792 0.29502 0.30121 0.30295 0.31724 Eigenvalues --- 0.32761 0.33455 0.34064 0.34595 0.34650 Eigenvalues --- 0.34725 0.34872 0.34967 0.35157 0.35513 Eigenvalues --- 0.35535 0.35571 0.35596 0.35611 0.35715 Eigenvalues --- 0.35860 0.36031 0.36048 0.36288 0.36503 Eigenvalues --- 0.38261 0.40561 0.40784 0.42303 0.42774 Eigenvalues --- 0.43370 0.43750 0.45974 0.46128 0.46703 Eigenvalues --- 0.47109 0.47268 0.47434 0.47749 0.48214 Eigenvalues --- 0.48592 0.48782 0.50055 0.51322 0.51857 Eigenvalues --- 0.52872 0.53372 0.54044 0.56051 0.60154 Eigenvalues --- 0.64388 0.66966 1.30652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.36767628D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.33386 0.66614 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 0.00000 0.00000 -0.00000 0.00000 3.24730 R3 2.56430 0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 -0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 -0.00000 -0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 -0.00000 0.00000 -0.00000 0.00000 2.48977 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 -0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 -0.00000 0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 -0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 -0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 0.00000 2.03957 R31 2.78464 -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 0.000076 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.078088D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978059 7.926401 6.673584 2 9 0 -1.989417 10.819168 2.821708 3 9 0 2.367569 9.376284 -0.054893 4 8 0 1.084479 8.418442 4.469834 5 7 0 1.125874 11.197403 5.089310 6 7 0 2.143092 10.918407 5.935874 7 7 0 2.702445 12.622683 4.566931 8 7 0 -0.492324 7.381533 6.489977 9 7 0 3.769279 4.254748 11.990182 10 6 0 3.060289 11.796353 5.583952 11 6 0 1.480567 12.212775 4.284065 12 6 0 -0.101834 10.427946 5.115858 13 6 0 -0.055095 9.191360 4.179645 14 6 0 -1.351175 8.339221 4.373843 15 6 0 -1.368883 7.117872 3.443959 16 6 0 -1.478315 7.879552 5.803317 17 6 0 -2.193848 7.228680 8.034131 18 6 0 -0.874525 7.012762 7.765485 19 6 0 2.985389 4.722563 11.278677 20 6 0 0.121030 6.429870 8.682279 21 6 0 -0.114490 6.371359 10.060182 22 6 0 0.818188 5.810054 10.914166 23 6 0 2.013896 5.301915 10.397290 24 6 0 2.264455 5.362000 9.023825 25 6 0 1.322528 5.922481 8.178017 26 6 0 0.069752 9.649394 2.729936 27 6 0 1.178918 9.295019 1.966151 28 6 0 1.283334 9.734475 0.658319 29 6 0 0.320490 10.524938 0.057867 30 6 0 -0.791308 10.885722 0.808377 31 6 0 -0.893044 10.445742 2.114684 32 1 0 4.018737 11.847706 6.081372 33 1 0 0.825741 12.617998 3.526301 34 1 0 0.912953 7.973629 5.322935 35 1 0 -2.207706 8.974701 4.140636 36 1 0 -2.744114 7.002885 8.934740 37 1 0 -1.027604 6.782094 10.475279 38 1 0 0.628830 5.770799 11.980411 39 1 0 3.191762 4.967863 8.624692 40 1 0 1.511326 5.963711 7.112577 41 1 0 1.953976 8.677620 2.398860 42 1 0 0.440835 10.847483 -0.969072 43 1 0 -1.579814 11.502657 0.394569 44 1 0 -0.929713 11.081085 4.841285 45 1 0 -0.240091 10.104672 6.146834 46 1 0 -0.486708 6.499200 3.616865 47 1 0 -2.259824 6.513977 3.627443 48 1 0 -1.377202 7.427807 2.397704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917567 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647885 4.234222 4.799681 0.000000 5 N 5.481939 3.871708 5.596526 2.847470 0.000000 6 N 5.976832 5.175472 6.190139 3.085410 1.352495 7 N 7.665585 5.320906 5.657959 4.505872 2.188579 8 N 2.551367 5.245456 7.415749 2.764500 4.375077 9 N 9.342046 12.661559 13.163538 9.005561 10.139530 10 C 7.254342 5.838185 6.175205 4.068828 2.084555 11 C 6.630397 4.015149 5.259184 3.819471 1.343579 12 C 4.117878 2.996523 5.825857 2.421320 1.449150 13 C 4.045191 2.869730 4.882091 1.407210 2.499278 14 C 2.847101 2.994430 5.875224 2.438831 3.849269 15 C 3.697789 3.804188 5.594950 2.960218 5.057032 16 C 1.734587 4.218122 7.165868 2.938791 4.277821 17 C 1.718397 6.332673 9.531581 4.986700 5.953427 18 C 2.540047 6.338189 8.789523 4.083497 5.354879 19 C 8.187440 11.551520 12.267381 7.977050 9.148203 20 C 3.984823 7.620119 9.490336 4.756821 6.053802 21 C 4.699705 8.700221 10.839969 6.072896 7.038379 22 C 6.072311 9.922789 11.637819 6.957300 7.940224 23 C 6.758219 10.190978 11.223800 6.761012 7.982482 24 C 6.291561 9.292059 9.927146 5.610081 7.129425 25 C 4.977355 7.977253 8.988975 4.476283 6.115847 26 C 5.273539 2.370014 3.620750 2.360542 3.013034 27 C 6.427558 3.618475 2.346085 2.654380 3.657321 28 C 7.590259 4.070346 1.346305 4.037219 4.668901 29 C 7.835850 3.614009 2.350033 4.948379 5.139676 30 C 6.923881 2.343800 3.605848 4.797115 4.700971 31 C 5.610521 1.356969 4.059853 3.683378 3.672795 32 H 8.042543 6.912395 6.818213 4.792365 3.126616 33 H 6.810681 3.414287 5.070591 4.312014 2.133346 34 H 4.119036 4.772523 5.744945 0.977273 3.239234 35 H 2.847491 2.277999 6.220681 3.355037 4.117420 36 H 2.453657 7.245877 10.610175 6.049571 6.881724 37 H 4.423414 8.706330 11.364046 6.572967 7.289793 38 H 6.768949 10.780681 12.683504 7.976616 8.785349 39 H 7.115227 9.734321 9.769784 5.797412 7.454796 40 H 4.919293 7.364932 7.984450 3.632079 5.624386 41 H 6.569823 4.507258 2.584588 2.261003 3.778040 42 H 8.867455 4.502992 2.590841 5.991345 6.107022 43 H 7.360077 2.554592 4.506142 5.763561 5.427203 44 H 4.183907 2.295705 6.144182 3.359258 2.073762 45 H 3.538192 3.824541 6.766968 2.722165 2.044084 46 H 4.193717 4.642471 5.468667 2.622914 5.180891 47 H 3.433625 4.388280 6.570020 3.939667 5.961082 48 H 4.592874 3.472162 4.882121 3.366742 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445439 6.432286 0.000000 9 N 9.148960 11.236775 7.628257 0.000000 10 C 1.317531 1.358383 5.738690 9.920597 0.000000 11 C 2.200636 1.319478 5.665619 11.311614 2.087733 12 C 2.439810 3.603078 3.364717 10.017495 3.477164 13 C 3.301373 4.419050 2.967199 10.000023 4.296939 14 C 4.615414 5.900607 2.476451 10.045426 5.733859 15 C 5.743490 6.938280 3.180582 10.374783 6.788616 16 C 4.729356 6.442414 1.300655 8.885592 5.999031 17 C 6.068428 8.067864 2.302816 7.749419 7.380580 18 C 5.263796 7.382186 1.381662 6.857085 6.566931 19 C 8.224567 10.370125 6.488163 1.157399 9.081520 20 C 5.637237 7.870879 2.467399 5.383595 6.858426 21 C 6.540814 8.785783 3.729554 4.825827 7.716632 22 C 7.254932 9.499986 4.874468 3.505100 8.323099 23 C 7.173974 9.384073 5.086556 2.591376 8.151128 24 C 6.357974 8.530724 4.254260 3.505678 7.339412 25 C 5.537130 7.735427 2.876108 4.827062 6.652169 26 C 4.023329 4.375622 4.426853 11.337586 4.658127 27 C 4.395875 4.489826 5.188398 11.515011 4.783796 28 C 5.476629 5.062891 6.534335 12.830372 5.627679 29 C 6.166657 5.514155 7.205116 13.913647 6.297667 30 C 5.907876 5.417571 6.682014 13.776848 6.202432 31 C 4.903369 4.866223 5.356598 12.553530 5.430360 32 H 2.098287 2.150987 6.361078 9.624410 1.081058 33 H 3.229561 2.145914 6.159645 12.257472 3.146780 34 H 3.249716 5.038604 1.920251 8.151126 4.392311 35 H 5.092182 6.131810 3.316643 10.936986 6.147898 36 H 6.943292 8.962416 3.345266 7.701447 8.239915 37 H 6.911483 9.106828 4.065524 5.629609 8.110409 38 H 8.082530 10.305721 5.830636 3.487252 9.117784 39 H 6.613503 8.677622 4.894415 3.488349 7.476072 40 H 5.131547 7.227793 2.532284 5.640029 6.225407 41 H 4.191344 4.563361 4.939783 10.716836 4.592955 42 H 7.112031 6.238072 8.277741 14.915929 7.120675 43 H 6.701302 6.082829 7.437762 14.683434 6.967533 44 H 3.265995 3.955296 4.073841 10.944685 4.121077 45 H 2.527099 4.182702 2.756239 9.189198 3.751150 46 H 5.641192 6.969245 3.005547 9.657299 6.671615 47 H 6.641802 7.926099 3.474307 10.554127 7.748227 48 H 6.090600 6.952395 4.187105 11.338880 6.994833 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390887 1.551717 0.000000 14 C 4.799088 2.544448 1.563226 0.000000 15 C 5.897727 3.918833 2.562542 1.535152 0.000000 16 C 5.462594 2.976847 2.526402 1.506936 2.481674 17 C 7.239166 4.809173 4.825292 3.916773 4.665033 18 C 6.686320 4.391020 4.275044 3.672863 4.350980 19 C 10.358203 8.947775 8.922497 8.919794 9.277931 20 C 7.391523 5.362242 5.284937 4.937168 5.489371 21 C 8.368385 6.395498 6.522012 6.142989 6.775337 22 C 9.240770 7.469387 7.586147 7.340207 7.892888 23 C 9.242074 7.658070 7.620211 7.538623 7.942903 24 C 8.367372 6.821681 6.596240 6.599920 6.886156 25 C 7.399705 5.630705 5.345128 5.240329 5.575299 26 C 3.313101 2.515593 1.525463 2.537325 2.998016 27 C 3.738585 3.583923 2.536354 3.621036 3.662673 28 C 4.396238 4.719031 3.806062 4.763664 4.651952 29 C 4.696310 5.076519 4.348396 5.118542 5.091925 30 C 4.359232 4.386266 3.844258 4.417088 4.634283 31 C 3.669149 3.103768 2.557283 3.122678 3.614984 32 H 3.131435 4.463971 5.221958 6.637851 7.638961 33 H 1.080375 2.860666 3.597858 4.874959 5.922376 34 H 4.401340 2.663897 1.930569 2.482077 3.077280 35 H 4.910098 2.738189 2.163838 1.091726 2.153322 36 H 8.162087 5.770316 5.884825 4.952560 5.661551 37 H 8.608969 6.547723 6.810678 6.305304 7.047601 38 H 10.072649 8.327363 8.545170 8.269043 8.869976 39 H 8.617307 7.278200 6.938188 7.076301 7.229248 40 H 6.859463 5.149619 4.633949 4.619266 4.804837 41 H 4.034283 3.830415 2.733403 3.865112 3.816600 42 H 5.526348 6.123469 5.431204 6.168421 6.054743 43 H 4.999839 5.062609 4.689741 5.088638 5.345055 44 H 2.720417 1.089663 2.184900 2.813175 4.225216 45 H 3.297677 1.089281 2.176740 2.737668 4.183382 46 H 6.079496 4.222577 2.784014 2.169331 1.091277 47 H 6.848210 4.710781 3.511999 2.171237 1.091848 48 H 5.883972 4.244498 2.834325 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933605 3.763194 2.452139 2.418940 25 C 4.161015 3.753899 2.487154 3.717392 1.398328 26 C 3.869693 6.254457 5.761965 10.288614 6.767448 27 C 4.877323 7.243321 6.561829 10.530614 7.377980 28 C 6.126864 8.530675 7.910492 11.866266 8.755302 29 C 6.576015 8.989327 8.553994 12.910299 9.549338 30 C 5.870134 8.219039 7.962920 12.723017 9.093147 31 C 4.531434 6.861591 6.611902 11.479364 7.764592 32 H 6.785362 7.984039 7.082155 8.879609 7.163084 33 H 5.739891 7.647431 7.230508 11.273921 8.085397 34 H 2.440857 4.190196 3.175593 7.094736 3.780942 35 H 2.120347 4.267093 4.331986 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820247 2.742036 2.723899 4.581619 2.158302 38 H 6.858818 5.066167 4.644152 2.672938 3.401457 39 H 6.184473 5.870677 4.631904 2.673275 3.401496 40 H 3.784516 4.022154 2.686835 4.590174 2.148067 41 H 4.899782 7.145639 6.290694 9.775349 6.920508 42 H 7.639176 10.054599 9.629524 13.928272 10.619141 43 H 6.510895 8.775354 8.659504 13.611561 9.864694 44 H 3.387667 5.160749 5.010513 9.858947 6.122998 45 H 2.569507 3.956057 3.547174 8.105962 4.479181 46 H 2.769338 4.791525 4.198237 8.597398 5.102213 47 H 2.685141 4.464757 4.392178 9.447899 5.588104 48 H 3.436932 5.698761 5.407219 10.257789 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031934 9.070960 9.025995 7.925371 6.718699 27 C 8.702530 9.609479 9.366225 8.152164 7.069789 28 C 10.082633 10.990899 10.725151 9.490144 8.430818 29 C 10.839176 11.846395 11.706890 10.527266 9.387413 30 C 10.316659 11.422778 11.445319 10.360636 9.133108 31 C 8.963129 10.092017 10.174027 9.140594 7.882427 32 H 7.931259 8.369746 8.092831 7.334842 6.839134 33 H 9.088241 10.046328 10.106793 9.216407 8.167937 34 H 5.105332 5.995990 5.839453 4.726917 3.539273 35 H 6.797056 8.065466 8.393867 7.543034 6.170822 36 H 2.929227 4.246290 5.260325 5.271262 4.275217 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263973 9.056677 8.681812 7.414843 6.433364 42 H 11.915893 12.912375 12.744490 11.544440 10.426038 43 H 11.040900 12.199102 12.305218 11.267215 10.007199 44 H 7.076934 8.229144 8.540072 7.772019 6.543513 45 H 5.409962 6.503165 6.798037 6.086276 4.904916 46 H 6.455325 7.445017 7.325344 6.172304 4.940652 47 H 6.782546 7.941410 8.097197 7.135621 5.821583 48 H 7.837352 8.942426 8.944961 7.838029 6.554888 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626649 5.613895 6.430993 7.190922 7.201835 33 H 3.165174 3.687952 4.092606 4.082428 3.605932 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762625 4.037352 4.989104 5.046188 4.094159 36 H 7.308997 8.318971 9.601097 10.029732 9.215620 37 H 8.331622 9.142690 10.508553 11.151175 10.504503 38 H 10.046261 10.630528 12.013696 12.839158 12.369057 39 H 8.149346 8.192190 9.477647 10.607346 10.582093 40 H 5.905078 6.139528 7.478509 8.484799 8.322936 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739793 3.987826 4.920177 4.975279 4.040009 45 H 3.460993 4.488567 5.708036 6.129143 5.423376 46 H 3.319641 3.649078 4.727902 5.433655 5.217467 47 H 4.007903 4.724303 5.633940 5.957156 5.405167 48 H 2.671984 3.194757 3.927420 4.236651 3.850507 31 32 33 34 35 31 C 0.000000 32 H 6.467279 0.000000 33 H 3.108952 4.161364 0.000000 34 H 4.434619 5.022906 4.980528 0.000000 35 H 2.827858 7.126654 4.780463 3.484033 0.000000 36 H 7.860845 8.794893 8.574647 5.230833 5.211451 37 H 9.129072 8.392401 9.261800 5.633130 6.806457 38 H 11.022874 9.122441 10.880941 7.018203 8.931573 39 H 9.437849 7.381368 9.492955 5.012903 8.081817 40 H 7.130816 6.478572 7.590187 2.756926 5.632912 41 H 3.363411 5.279543 4.250955 3.182695 4.521243 42 H 3.383811 7.969353 4.846778 6.933346 6.052371 43 H 2.132492 7.987651 4.103466 6.554138 4.562657 44 H 2.799885 5.158748 2.678228 3.644679 2.561451 45 H 4.098892 4.602180 3.784177 2.559231 3.028725 46 H 4.242270 7.414805 6.258627 2.653991 3.060111 47 H 4.428917 8.595973 6.840323 3.882240 2.514209 48 H 3.069599 7.888033 5.750197 3.754958 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316984 0.000000 38 H 4.708599 2.455996 0.000000 39 H 6.282680 4.951682 4.298159 0.000000 40 H 4.744358 4.292282 4.950941 2.470237 0.000000 41 H 8.221588 8.815406 10.100086 7.352238 5.457140 42 H 11.091001 12.233432 13.910326 11.583516 9.503170 43 H 9.723069 11.144926 13.113507 11.541508 9.239411 44 H 6.056413 7.087509 9.033012 8.286870 6.107779 45 H 4.864528 5.513178 7.319023 6.656140 4.598661 46 H 5.799084 6.885524 8.468996 6.399568 4.061882 47 H 5.351725 6.962981 8.869538 7.555313 5.164351 48 H 6.691923 8.110880 9.929658 8.105686 5.719895 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478588 5.974380 4.513717 0.000000 45 H 4.571402 7.186901 6.069414 1.770147 0.000000 46 H 3.490843 6.387388 6.050840 4.763311 4.411462 47 H 4.893554 6.870283 5.983379 4.909286 4.829052 48 H 3.557918 5.131727 4.545108 4.417892 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299189 0.0724518 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4536164281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000011 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1717. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1717. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3124 1509. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000016 0.000000777 0.000000283 2 9 0.000000350 0.000001093 0.000000652 3 9 -0.000000363 0.000000426 -0.000000050 4 8 -0.000000110 -0.000000034 -0.000000092 5 7 0.000000630 -0.000000163 0.000000293 6 7 0.000000951 -0.000000773 0.000000293 7 7 0.000000870 -0.000000568 0.000000629 8 7 -0.000000236 -0.000000077 -0.000000149 9 7 -0.000000473 -0.000002133 -0.000001113 10 6 0.000000902 -0.000000656 0.000000177 11 6 0.000001007 0.000000169 0.000000474 12 6 0.000000383 0.000000072 0.000000347 13 6 0.000000064 0.000000326 0.000000191 14 6 -0.000000203 0.000000592 0.000000156 15 6 -0.000000599 0.000000843 -0.000000061 16 6 -0.000000167 0.000000453 0.000000035 17 6 -0.000000077 0.000000321 0.000000066 18 6 -0.000000182 -0.000000086 -0.000000119 19 6 -0.000000472 -0.000001703 -0.000000995 20 6 -0.000000218 -0.000000502 -0.000000346 21 6 -0.000000080 -0.000000656 -0.000000334 22 6 -0.000000106 -0.000001080 -0.000000534 23 6 -0.000000370 -0.000001343 -0.000000738 24 6 -0.000000516 -0.000001205 -0.000000737 25 6 -0.000000421 -0.000000776 -0.000000556 26 6 -0.000000001 0.000000552 0.000000264 27 6 -0.000000083 0.000000377 -0.000000006 28 6 -0.000000187 0.000000597 0.000000096 29 6 -0.000000032 0.000000949 0.000000363 30 6 0.000000190 0.000001116 0.000000494 31 6 0.000000095 0.000000971 0.000000461 32 1 0.000000950 -0.000001141 0.000000183 33 1 0.000000899 0.000000202 0.000000715 34 1 -0.000000166 -0.000000138 -0.000000168 35 1 -0.000000020 0.000000936 0.000000349 36 1 -0.000000034 0.000000262 0.000000068 37 1 0.000000076 -0.000000471 -0.000000152 38 1 -0.000000045 -0.000001199 -0.000000518 39 1 -0.000000664 -0.000001389 -0.000000937 40 1 -0.000000543 -0.000000647 -0.000000583 41 1 -0.000000276 0.000000101 -0.000000135 42 1 -0.000000052 0.000001100 0.000000412 43 1 0.000000274 0.000001407 0.000000734 44 1 0.000000635 0.000000467 0.000000580 45 1 0.000000518 0.000000038 0.000000377 46 1 -0.000000750 0.000000545 -0.000000268 47 1 -0.000000741 0.000001041 -0.000000080 48 1 -0.000000623 0.000001004 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002133 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000553 RMS 0.000000106 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 82 DE= 1.36D-12 DEPred=-3.08D-11 R=-4.43D-02 Trust test=-4.43D-02 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00204 0.00296 0.00325 0.00420 0.00629 Eigenvalues --- 0.00846 0.01007 0.01302 0.01608 0.01651 Eigenvalues --- 0.01827 0.01928 0.02054 0.02122 0.02126 Eigenvalues --- 0.02176 0.02188 0.02216 0.02224 0.02233 Eigenvalues --- 0.02238 0.02242 0.02260 0.02264 0.02278 Eigenvalues --- 0.02294 0.02300 0.02313 0.02361 0.02468 Eigenvalues --- 0.02516 0.02675 0.02795 0.03257 0.04355 Eigenvalues --- 0.04707 0.04964 0.05186 0.05445 0.05524 Eigenvalues --- 0.05612 0.06012 0.06744 0.06844 0.07168 Eigenvalues --- 0.07420 0.08375 0.08562 0.09549 0.12693 Eigenvalues --- 0.14867 0.15383 0.15848 0.15963 0.15988 Eigenvalues --- 0.15994 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16023 0.16070 0.16282 0.17334 0.17453 Eigenvalues --- 0.18827 0.19393 0.21281 0.22015 0.22043 Eigenvalues --- 0.22700 0.23040 0.23216 0.23446 0.23749 Eigenvalues --- 0.24107 0.24564 0.24864 0.24987 0.25001 Eigenvalues --- 0.25139 0.25533 0.25798 0.25986 0.26969 Eigenvalues --- 0.28854 0.29506 0.30115 0.30300 0.31386 Eigenvalues --- 0.32770 0.33408 0.34127 0.34567 0.34639 Eigenvalues --- 0.34720 0.34821 0.34962 0.35159 0.35507 Eigenvalues --- 0.35533 0.35569 0.35596 0.35609 0.35704 Eigenvalues --- 0.35859 0.36022 0.36028 0.36316 0.36492 Eigenvalues --- 0.38274 0.40514 0.40700 0.42307 0.42753 Eigenvalues --- 0.43295 0.43677 0.45851 0.46123 0.46711 Eigenvalues --- 0.47095 0.47269 0.47443 0.47747 0.48104 Eigenvalues --- 0.48577 0.48759 0.49939 0.51265 0.51884 Eigenvalues --- 0.52872 0.53206 0.54037 0.56009 0.60047 Eigenvalues --- 0.64163 0.66986 1.30512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.26317086D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47618 0.52382 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 -0.00000 -0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 -0.00000 0.00000 -0.00000 2.54415 R5 2.65924 0.00000 -0.00000 0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 -0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 -0.00000 0.00000 2.73850 R10 2.48977 0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 0.00000 -0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 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0.00133 D25 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00743 -0.00000 -0.00000 0.00000 0.00000 -0.00743 D27 -3.12023 -0.00000 -0.00000 -0.00000 -0.00000 -3.12024 D28 0.01302 -0.00000 0.00000 -0.00000 -0.00000 0.01302 D29 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D30 0.92681 0.00000 0.00000 -0.00000 0.00000 0.92682 D31 3.04193 0.00000 0.00000 -0.00000 0.00000 3.04193 D32 -1.12268 0.00000 0.00000 -0.00000 0.00000 -1.12267 D33 3.05261 0.00000 0.00000 -0.00000 0.00000 3.05261 D34 -1.11546 0.00000 0.00000 -0.00000 0.00000 -1.11545 D35 1.00312 0.00000 0.00000 -0.00000 0.00000 1.00313 D36 -1.14028 0.00000 0.00000 -0.00000 0.00000 -1.14027 D37 0.97484 0.00000 0.00000 -0.00000 0.00000 0.97484 D38 3.09342 0.00000 0.00000 -0.00000 0.00000 3.09342 D39 -1.05503 -0.00000 0.00000 0.00000 0.00000 -1.05502 D40 1.07485 0.00000 0.00000 0.00000 0.00000 1.07485 D41 3.14029 -0.00000 0.00000 -0.00000 0.00000 3.14029 D42 3.11865 0.00000 0.00000 0.00000 0.00000 3.11866 D43 -1.03466 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0.00000 -0.00000 -0.00000 -0.01029 D80 3.11372 -0.00000 -0.00000 -0.00000 -0.00000 3.11372 D81 -3.13282 0.00000 -0.00000 0.00000 0.00000 -3.13282 D82 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D83 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D84 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D85 0.00657 -0.00000 -0.00000 -0.00000 -0.00000 0.00657 D86 3.13915 -0.00000 -0.00000 0.00000 -0.00000 3.13915 D87 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D88 0.01493 0.00000 -0.00000 0.00000 0.00000 0.01493 D89 3.13854 0.00000 -0.00000 0.00000 0.00000 3.13854 D90 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13218 0.00000 0.00000 0.00000 0.00000 -3.13218 D93 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D94 0.00332 0.00000 0.00000 -0.00000 0.00000 0.00332 D95 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D96 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D97 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00022 D116 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D117 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D120 0.00061 0.00000 -0.00000 0.00000 0.00000 0.00061 D121 3.13817 -0.00000 -0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 -0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 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=-3.062458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978051 7.926423 6.673592 2 9 0 -1.989420 10.819158 2.821702 3 9 0 2.367578 9.376290 -0.054888 4 8 0 1.084483 8.418450 4.469839 5 7 0 1.125866 11.197414 5.089307 6 7 0 2.143086 10.918423 5.935870 7 7 0 2.702427 12.622703 4.566927 8 7 0 -0.492322 7.381530 6.489977 9 7 0 3.769270 4.254715 11.990173 10 6 0 3.060277 11.796374 5.583948 11 6 0 1.480551 12.212789 4.284064 12 6 0 -0.101839 10.427950 5.115857 13 6 0 -0.055093 9.191362 4.179646 14 6 0 -1.351170 8.339218 4.373843 15 6 0 -1.368870 7.117866 3.443964 16 6 0 -1.478312 7.879555 5.803319 17 6 0 -2.193841 7.228701 8.034140 18 6 0 -0.874521 7.012768 7.765488 19 6 0 2.985381 4.722537 11.278671 20 6 0 0.121031 6.429869 8.682280 21 6 0 -0.114480 6.371373 10.060185 22 6 0 0.818196 5.810060 10.914167 23 6 0 2.013892 5.301898 10.397286 24 6 0 2.264442 5.361968 9.023819 25 6 0 1.322517 5.922457 8.178013 26 6 0 0.069754 9.649394 2.729936 27 6 0 1.178924 9.295023 1.966155 28 6 0 1.283340 9.734477 0.658321 29 6 0 0.320493 10.524933 0.057866 30 6 0 -0.791308 10.885713 0.808373 31 6 0 -0.893044 10.445736 2.114681 32 1 0 4.018725 11.847732 6.081366 33 1 0 0.825722 12.618008 3.526300 34 1 0 0.912956 7.973633 5.322938 35 1 0 -2.207704 8.974693 4.140631 36 1 0 -2.744106 7.002916 8.934751 37 1 0 -1.027585 6.782126 10.475285 38 1 0 0.628844 5.770816 11.980414 39 1 0 3.191739 4.967813 8.624683 40 1 0 1.511308 5.963676 7.112572 41 1 0 1.953984 8.677628 2.398866 42 1 0 0.440838 10.847477 -0.969073 43 1 0 -1.579817 11.502644 0.394562 44 1 0 -0.929722 11.081084 4.841283 45 1 0 -0.240093 10.104677 6.146834 46 1 0 -0.486693 6.499197 3.616876 47 1 0 -2.259808 6.513967 3.627447 48 1 0 -1.377186 7.427797 2.397708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917556 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647882 4.234222 4.799681 0.000000 5 N 5.481922 3.871707 5.596524 2.847471 0.000000 6 N 5.976817 5.175471 6.190134 3.085410 1.352495 7 N 7.665567 5.320904 5.657959 4.505875 2.188579 8 N 2.551367 5.245458 7.415750 2.764503 4.375086 9 N 9.342045 12.661567 13.163539 9.005564 10.139556 10 C 7.254327 5.838184 6.175201 4.068829 2.084555 11 C 6.630378 4.015148 5.259187 3.819475 1.343580 12 C 4.117861 2.996524 5.825857 2.421320 1.449150 13 C 4.045185 2.869730 4.882091 1.407210 2.499278 14 C 2.847101 2.994430 5.875225 2.438832 3.849270 15 C 3.697801 3.804189 5.594952 2.960216 5.057032 16 C 1.734586 4.218120 7.165869 2.938792 4.277820 17 C 1.718397 6.332667 9.531582 4.986698 5.953417 18 C 2.540047 6.338187 8.789523 4.083496 5.354881 19 C 8.187439 11.551526 12.267381 7.977053 9.148226 20 C 3.984823 7.620120 9.490336 4.756822 6.053811 21 C 4.699706 8.700220 10.839965 6.072891 7.038377 22 C 6.072311 9.922790 11.637815 6.957296 7.940229 23 C 6.758219 10.190983 11.223800 6.761015 7.982502 24 C 6.291560 9.292067 9.927151 5.610090 7.129457 25 C 4.977354 7.977260 8.988980 4.476292 6.115876 26 C 5.273535 2.370014 3.620750 2.360542 3.013033 27 C 6.427556 3.618475 2.346085 2.654380 3.657320 28 C 7.590257 4.070346 1.346305 4.037219 4.668899 29 C 7.835846 3.614009 2.350033 4.948380 5.139675 30 C 6.923875 2.343800 3.605848 4.797116 4.700969 31 C 5.610514 1.356969 4.059852 3.683378 3.672794 32 H 8.042529 6.912394 6.818206 4.792366 3.126617 33 H 6.810661 3.414286 5.070598 4.312020 2.133346 34 H 4.119033 4.772524 5.744944 0.977272 3.239240 35 H 2.847490 2.277997 6.220680 3.355038 4.117421 36 H 2.453658 7.245869 10.610176 6.049568 6.881710 37 H 4.423416 8.706324 11.364038 6.572958 7.289779 38 H 6.768950 10.780680 12.683497 7.976610 8.785348 39 H 7.115226 9.734332 9.769792 5.797426 7.454840 40 H 4.919291 7.364941 7.984460 3.632097 5.624427 41 H 6.569823 4.507258 2.584588 2.261003 3.778038 42 H 8.867452 4.502992 2.590840 5.991345 6.107020 43 H 7.360071 2.554592 4.506142 5.763561 5.427202 44 H 4.183885 2.295707 6.144184 3.359257 2.073762 45 H 3.538174 3.824543 6.766967 2.722163 2.044084 46 H 4.193728 4.642473 5.468672 2.622913 5.180892 47 H 3.433643 4.388280 6.570022 3.939666 5.961082 48 H 4.592884 3.472166 4.882121 3.366739 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445450 6.432297 0.000000 9 N 9.148992 11.236812 7.628256 0.000000 10 C 1.317531 1.358383 5.738702 9.920636 0.000000 11 C 2.200636 1.319478 5.665629 11.311644 2.087734 12 C 2.439810 3.603078 3.364723 10.017511 3.477164 13 C 3.301372 4.419051 2.967202 10.000028 4.296939 14 C 4.615415 5.900609 2.476450 10.045424 5.733860 15 C 5.743489 6.938281 3.180574 10.374767 6.788616 16 C 4.729356 6.442414 1.300655 8.885591 5.999032 17 C 6.068420 8.067854 2.302816 7.749419 7.380571 18 C 5.263800 7.382189 1.381662 6.857085 6.566935 19 C 8.224596 10.370158 6.488163 1.157399 9.081556 20 C 5.637250 7.870891 2.467399 5.383595 6.858441 21 C 6.540814 8.785783 3.729554 4.825827 7.716633 22 C 7.254940 9.499994 4.874468 3.505100 8.323108 23 C 7.174000 9.384101 5.086555 2.591376 8.151158 24 C 6.358014 8.530767 4.254260 3.505678 7.339458 25 C 5.537167 7.735463 2.876109 4.827062 6.652209 26 C 4.023326 4.375622 4.426854 11.337590 4.658125 27 C 4.395871 4.489826 5.188399 11.515013 4.783793 28 C 5.476625 5.062891 6.534336 12.830374 5.627674 29 C 6.166654 5.514153 7.205117 13.913650 6.297663 30 C 5.907874 5.417569 6.682015 13.776852 6.202429 31 C 4.903367 4.866222 5.356599 12.553535 5.430357 32 H 2.098287 2.150987 6.361091 9.624455 1.081058 33 H 3.229561 2.145915 6.159653 12.257499 3.146781 34 H 3.249722 5.038612 1.920253 8.151129 4.392318 35 H 5.092184 6.131810 3.316644 10.936988 6.147899 36 H 6.943280 8.962400 3.345266 7.701446 8.239902 37 H 6.911468 9.106812 4.065523 5.629609 8.110393 38 H 8.082530 10.305721 5.830635 3.487252 9.117784 39 H 6.613558 8.677681 4.894416 3.488349 7.476135 40 H 5.131598 7.227843 2.532285 5.640030 6.225461 41 H 4.191339 4.563362 4.939785 10.716837 4.592952 42 H 7.112027 6.238070 8.277742 14.915932 7.120671 43 H 6.701300 6.082827 7.437762 14.683440 6.967530 44 H 3.265995 3.955296 4.073844 10.944700 4.121077 45 H 2.527099 4.182701 2.756247 9.189214 3.751150 46 H 5.641191 6.969248 3.005537 9.657278 6.671615 47 H 6.641802 7.926100 3.474298 10.554108 7.748227 48 H 6.090597 6.952396 4.187098 11.338864 6.994831 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390889 1.551717 0.000000 14 C 4.799090 2.544448 1.563227 0.000000 15 C 5.897729 3.918833 2.562542 1.535151 0.000000 16 C 5.462593 2.976844 2.526401 1.506936 2.481674 17 C 7.239155 4.809162 4.825287 3.916773 4.665038 18 C 6.686322 4.391019 4.275043 3.672862 4.350977 19 C 10.358229 8.947790 8.922501 8.919792 9.277917 20 C 7.391533 5.362247 5.284939 4.937167 5.489363 21 C 8.368384 6.395495 6.522009 6.142988 6.775333 22 C 9.240775 7.469389 7.586146 7.340206 7.892880 23 C 9.242097 7.658082 7.620215 7.538621 7.942890 24 C 8.367407 6.821702 6.596249 6.599919 6.886139 25 C 7.399736 5.630724 5.345137 5.240328 5.575284 26 C 3.313103 2.515593 1.525463 2.537325 2.998018 27 C 3.738588 3.583923 2.536354 3.621037 3.662675 28 C 4.396241 4.719031 3.806062 4.763665 4.651954 29 C 4.696312 5.076519 4.348396 5.118542 5.091927 30 C 4.359232 4.386267 3.844258 4.417088 4.634284 31 C 3.669149 3.103769 2.557283 3.122677 3.614986 32 H 3.131436 4.463971 5.221958 6.637852 7.638960 33 H 1.080375 2.860667 3.597861 4.874960 5.922380 34 H 4.401348 2.663900 1.930570 2.482076 3.077274 35 H 4.910098 2.738191 2.163839 1.091726 2.153322 36 H 8.162071 5.770303 5.884820 4.952560 5.661557 37 H 8.608953 6.547710 6.810670 6.305302 7.047601 38 H 10.072647 8.327360 8.545167 8.269042 8.869971 39 H 8.617355 7.278228 6.938201 7.076300 7.229227 40 H 6.859506 5.149646 4.633964 4.619265 4.804816 41 H 4.034287 3.830414 2.733403 3.865113 3.816602 42 H 5.526349 6.123469 5.431204 6.168421 6.054745 43 H 4.999839 5.062609 4.689741 5.088637 5.345057 44 H 2.720417 1.089663 2.184900 2.813174 4.225216 45 H 3.297676 1.089281 2.176740 2.737669 4.183382 46 H 6.079500 4.222577 2.784015 2.169331 1.091277 47 H 6.848212 4.710781 3.511999 2.171237 1.091848 48 H 5.883974 4.244498 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717580 3.027147 2.500937 3.716518 1.399110 22 C 5.973067 4.402212 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933604 3.763194 2.452139 2.418940 25 C 4.161015 3.753898 2.487154 3.717392 1.398328 26 C 3.869693 6.254453 5.761964 10.288618 6.767449 27 C 4.877324 7.243319 6.561829 10.530616 7.377980 28 C 6.126864 8.530674 7.910492 11.866268 8.755302 29 C 6.576014 8.989325 8.553994 12.910302 9.549338 30 C 5.870132 8.219035 7.962919 12.723021 9.093148 31 C 4.531432 6.861587 6.611901 11.479368 7.764593 32 H 6.785363 7.984031 7.082161 8.879650 7.163101 33 H 5.739889 7.647418 7.230508 11.273945 8.085406 34 H 2.440857 4.190194 3.175593 7.094739 3.780944 35 H 2.120347 4.267093 4.331987 9.797988 5.703132 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820246 2.742039 2.723899 4.581619 2.158302 38 H 6.858818 5.066168 4.644152 2.672938 3.401457 39 H 6.184473 5.870676 4.631904 2.673274 3.401496 40 H 3.784516 4.022152 2.686834 4.590174 2.148067 41 H 4.899784 7.145639 6.290694 9.775350 6.920508 42 H 7.639175 10.054597 9.629524 13.928274 10.619141 43 H 6.510894 8.775350 8.659502 13.611565 9.864695 44 H 3.387661 5.160735 5.010510 9.858961 6.123001 45 H 2.569505 3.956045 3.547173 8.105977 4.479186 46 H 2.769338 4.791529 4.198232 8.597379 5.102201 47 H 2.685142 4.464766 4.392176 9.447881 5.588095 48 H 3.436932 5.698765 5.407216 10.257774 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031931 9.070958 9.025998 7.925379 6.718706 27 C 8.702526 9.609476 9.366226 8.152171 7.069795 28 C 10.082629 10.990895 10.725152 9.490149 8.430824 29 C 10.839172 11.846393 11.706891 10.527272 9.387419 30 C 10.316656 11.422777 11.445322 10.360643 9.133114 31 C 8.963126 10.092016 10.174030 9.140601 7.882434 32 H 7.931261 8.369757 8.092865 7.334894 6.839178 33 H 9.088239 10.046332 10.106812 9.216438 8.167964 34 H 5.105328 5.995988 5.839455 4.726925 3.539282 35 H 6.797057 8.065467 8.393868 7.543035 6.170823 36 H 2.929229 4.246291 5.260325 5.271261 4.275216 37 H 1.083876 2.131768 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263968 9.056673 8.681812 7.414849 6.433371 42 H 11.915890 12.912373 12.744492 11.544445 10.426043 43 H 11.040898 12.199101 12.305222 11.267222 10.007204 44 H 7.076930 8.229145 8.540083 7.772037 6.543529 45 H 5.409959 6.503167 6.798049 6.086298 4.904936 46 H 6.455317 7.445005 7.325326 6.172281 4.940632 47 H 6.782543 7.941403 8.097181 7.135598 5.821563 48 H 7.837347 8.942418 8.944948 7.838012 6.554874 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626646 5.613890 6.430987 7.190916 7.201831 33 H 3.165178 3.687959 4.092612 4.082433 3.605935 34 H 3.200441 3.617293 4.999641 5.880572 5.636136 35 H 2.762625 4.037352 4.989102 5.046186 4.094157 36 H 7.308993 8.318970 9.601096 10.029729 9.215615 37 H 8.331615 9.142682 10.508546 11.151168 10.504497 38 H 10.046257 10.630522 12.013690 12.839153 12.369054 39 H 8.149357 8.192201 9.477657 10.607355 10.582103 40 H 5.905090 6.139541 7.478520 8.484809 8.322945 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739794 3.987827 4.920179 4.975281 4.040011 45 H 3.460993 4.488566 5.708035 6.129144 5.423377 46 H 3.319644 3.649083 4.727906 5.433659 5.217471 47 H 4.007903 4.724304 5.633941 5.957157 5.405168 48 H 2.671985 3.194757 3.927421 4.236653 3.850510 31 32 33 34 35 31 C 0.000000 32 H 6.467276 0.000000 33 H 3.108954 4.161364 0.000000 34 H 4.434619 5.022913 4.980536 0.000000 35 H 2.827856 7.126656 4.780462 3.484033 0.000000 36 H 7.860840 8.794881 8.574630 5.230831 5.211451 37 H 9.129066 8.392385 9.261785 5.633122 6.806458 38 H 11.022872 9.122443 10.880939 7.018198 8.931574 39 H 9.437861 7.381439 9.492998 5.012916 8.081818 40 H 7.130826 6.478630 7.590225 2.756944 5.632912 41 H 3.363411 5.279538 4.250962 3.182695 4.521243 42 H 3.383811 7.969347 4.846783 6.933346 6.052369 43 H 2.132492 7.987647 4.103467 6.554138 4.562654 44 H 2.799888 5.158748 2.678227 3.644681 2.561451 45 H 4.098893 4.602180 3.784177 2.559233 3.028729 46 H 4.242273 7.414805 6.258633 2.653984 3.060111 47 H 4.428918 8.595973 6.840325 3.882235 2.514209 48 H 3.069602 7.888030 5.750202 3.754951 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316989 0.000000 38 H 4.708601 2.455996 0.000000 39 H 6.282678 4.951682 4.298159 0.000000 40 H 4.744355 4.292281 4.950942 2.470237 0.000000 41 H 8.221588 8.815397 10.100080 7.352249 5.457153 42 H 11.090999 12.233425 13.910321 11.583525 9.503178 43 H 9.723063 11.144920 13.113504 11.541518 9.239420 44 H 6.056396 7.087496 9.033009 8.286895 6.107802 45 H 4.864513 5.513164 7.319020 6.656168 4.598689 46 H 5.799090 6.885520 8.468986 6.399541 4.061856 47 H 5.351737 6.962986 8.869534 7.555285 5.164323 48 H 6.691930 8.110879 9.929652 8.105665 5.719876 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478589 5.974383 4.513720 0.000000 45 H 4.571401 7.186902 6.069416 1.770147 0.000000 46 H 3.490847 6.387392 6.050844 4.763311 4.411460 47 H 4.893556 6.870284 5.983380 4.909285 4.829053 48 H 3.557917 5.131729 4.545111 4.417894 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724516 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4533998343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000009 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1466. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2789 368. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1509. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2852 2398. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000143 0.000000672 0.000000245 2 9 0.000000385 0.000001109 0.000000656 3 9 -0.000000326 0.000000385 -0.000000090 4 8 -0.000000109 -0.000000053 -0.000000143 5 7 0.000000778 0.000000096 0.000000510 6 7 0.000000678 -0.000000732 0.000000174 7 7 0.000000955 -0.000000304 0.000000469 8 7 -0.000000259 0.000000142 -0.000000107 9 7 -0.000000476 -0.000002058 -0.000001120 10 6 0.000000887 -0.000000839 0.000000273 11 6 0.000000844 -0.000000380 0.000000383 12 6 0.000000518 0.000000248 0.000000408 13 6 -0.000000056 0.000000290 0.000000173 14 6 -0.000000106 0.000000782 0.000000118 15 6 -0.000000627 0.000000790 -0.000000076 16 6 0.000000057 0.000000340 0.000000129 17 6 -0.000000021 0.000000156 0.000000006 18 6 -0.000000168 -0.000000067 -0.000000078 19 6 -0.000000359 -0.000001819 -0.000000895 20 6 -0.000000251 -0.000000508 -0.000000386 21 6 -0.000000113 -0.000000728 -0.000000357 22 6 -0.000000269 -0.000001089 -0.000000506 23 6 -0.000000346 -0.000001318 -0.000000781 24 6 -0.000000449 -0.000001116 -0.000000819 25 6 -0.000000471 -0.000000695 -0.000000544 26 6 0.000000044 0.000000544 0.000000245 27 6 -0.000000152 0.000000352 0.000000043 28 6 -0.000000227 0.000000610 0.000000112 29 6 0.000000007 0.000000949 0.000000346 30 6 0.000000142 0.000001145 0.000000553 31 6 0.000000119 0.000000959 0.000000474 32 1 0.000001012 -0.000001123 0.000000215 33 1 0.000000967 0.000000210 0.000000718 34 1 -0.000000202 -0.000000130 -0.000000148 35 1 -0.000000006 0.000000956 0.000000352 36 1 -0.000000064 0.000000231 0.000000054 37 1 0.000000049 -0.000000554 -0.000000163 38 1 -0.000000070 -0.000001262 -0.000000511 39 1 -0.000000614 -0.000001299 -0.000000920 40 1 -0.000000499 -0.000000591 -0.000000562 41 1 -0.000000288 0.000000073 -0.000000155 42 1 -0.000000047 0.000001106 0.000000397 43 1 0.000000289 0.000001429 0.000000740 44 1 0.000000637 0.000000450 0.000000581 45 1 0.000000480 0.000000025 0.000000333 46 1 -0.000000747 0.000000557 -0.000000260 47 1 -0.000000749 0.000001041 -0.000000073 48 1 -0.000000633 0.000001017 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000079 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 83 DE= -6.73D-11 DEPred=-3.06D-11 R= 2.20D+00 Trust test= 2.20D+00 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00146 0.00258 0.00300 0.00427 0.00591 Eigenvalues --- 0.00846 0.01000 0.01345 0.01592 0.01658 Eigenvalues --- 0.01827 0.01930 0.02041 0.02125 0.02128 Eigenvalues --- 0.02177 0.02188 0.02217 0.02224 0.02234 Eigenvalues --- 0.02237 0.02243 0.02261 0.02264 0.02278 Eigenvalues --- 0.02295 0.02299 0.02305 0.02365 0.02461 Eigenvalues --- 0.02514 0.02667 0.02786 0.03260 0.04355 Eigenvalues --- 0.04708 0.05008 0.05186 0.05481 0.05539 Eigenvalues --- 0.05613 0.05985 0.06739 0.06885 0.07256 Eigenvalues --- 0.07748 0.08439 0.08548 0.09564 0.12757 Eigenvalues --- 0.15011 0.15521 0.15858 0.15964 0.15994 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16014 Eigenvalues --- 0.16022 0.16069 0.16286 0.17366 0.17656 Eigenvalues --- 0.18836 0.19391 0.21185 0.22024 0.22031 Eigenvalues --- 0.22470 0.23038 0.23353 0.23479 0.23743 Eigenvalues --- 0.24108 0.24561 0.24879 0.24988 0.24999 Eigenvalues --- 0.25131 0.25563 0.25798 0.25971 0.27305 Eigenvalues --- 0.28858 0.29512 0.30181 0.30328 0.31954 Eigenvalues --- 0.32788 0.33480 0.34105 0.34595 0.34664 Eigenvalues --- 0.34735 0.34910 0.34979 0.35152 0.35516 Eigenvalues --- 0.35537 0.35571 0.35598 0.35614 0.35707 Eigenvalues --- 0.35862 0.36030 0.36039 0.36293 0.36520 Eigenvalues --- 0.38358 0.40577 0.40840 0.42283 0.42787 Eigenvalues --- 0.43376 0.43896 0.46019 0.46139 0.46736 Eigenvalues --- 0.47127 0.47279 0.47438 0.47765 0.48245 Eigenvalues --- 0.48629 0.48821 0.50113 0.51311 0.51857 Eigenvalues --- 0.52880 0.53426 0.54044 0.56098 0.60153 Eigenvalues --- 0.64612 0.67021 1.30681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.77081575D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50361 0.49639 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 0.00000 -0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 -0.00000 -0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 -0.00000 0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 -0.00000 -0.00000 0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 0.00000 0.00000 2.05844 R21 2.95407 -0.00000 -0.00000 0.00000 -0.00000 2.95407 R22 2.88271 -0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 -0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 0.00000 0.00000 2.78464 R32 2.70982 0.00000 -0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 -0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 -0.00000 -0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 0.00000 -0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 0.00000 -0.00000 0.00000 0.00000 2.63154 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 -0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 -0.00000 0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 -0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 -0.00000 -0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 -0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 -0.00000 -0.00000 -0.00000 -0.00000 2.25996 A6 1.79151 -0.00000 -0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 -0.00000 -0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 -0.00000 0.00000 -0.00000 0.00000 2.15215 A12 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 0.00000 -0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 -0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96770 -0.00000 -0.00000 0.00000 0.00000 1.96771 A16 1.89735 0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 0.00000 -0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 -0.00000 -0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 0.00000 0.00000 0.00000 1.91525 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 0.00000 -0.00000 -0.00000 -0.00000 1.86985 A24 1.91186 0.00000 -0.00000 -0.00000 -0.00000 1.91186 A25 1.91406 -0.00000 -0.00000 0.00000 0.00000 1.91406 A26 1.92793 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 -0.00000 0.00000 -0.00000 -0.00000 1.94766 A28 1.93272 0.00000 0.00000 -0.00000 0.00000 1.93272 A29 1.88246 0.00000 -0.00000 0.00000 0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 0.00000 0.00000 1.90809 A31 1.90145 0.00000 -0.00000 -0.00000 -0.00000 1.90145 A32 1.89020 -0.00000 -0.00000 0.00000 -0.00000 1.89020 A33 1.92382 -0.00000 -0.00000 0.00000 0.00000 1.92382 A34 1.92587 -0.00000 0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 -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 0.000101 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.946765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978054 7.926416 6.673588 2 9 0 -1.989409 10.819169 2.821714 3 9 0 2.367571 9.376281 -0.054895 4 8 0 1.084484 8.418434 4.469832 5 7 0 1.125876 11.197407 5.089301 6 7 0 2.143117 10.918404 5.935835 7 7 0 2.702414 12.622723 4.566922 8 7 0 -0.492323 7.381527 6.489977 9 7 0 3.769267 4.254732 11.990187 10 6 0 3.060292 11.796372 5.583914 11 6 0 1.480536 12.212805 4.284074 12 6 0 -0.101825 10.427939 5.115862 13 6 0 -0.055089 9.191355 4.179646 14 6 0 -1.351169 8.339217 4.373843 15 6 0 -1.368877 7.117867 3.443961 16 6 0 -1.478312 7.879552 5.803318 17 6 0 -2.193845 7.228694 8.034136 18 6 0 -0.874524 7.012763 7.765488 19 6 0 2.985378 4.722549 11.278682 20 6 0 0.121028 6.429867 8.682282 21 6 0 -0.114494 6.371355 10.060185 22 6 0 0.818181 5.810046 10.914169 23 6 0 2.013889 5.301904 10.397294 24 6 0 2.264449 5.361991 9.023829 25 6 0 1.322524 5.922475 8.178021 26 6 0 0.069757 9.649392 2.729938 27 6 0 1.178923 9.295016 1.966151 28 6 0 1.283338 9.734473 0.658319 29 6 0 0.320493 10.524938 0.057869 30 6 0 -0.791303 10.885723 0.808381 31 6 0 -0.893038 10.445742 2.114688 32 1 0 4.018751 11.847725 6.081313 33 1 0 0.825686 12.618038 3.526336 34 1 0 0.912957 7.973619 5.322932 35 1 0 -2.207700 8.974697 4.140634 36 1 0 -2.744112 7.002907 8.934746 37 1 0 -1.027608 6.782092 10.475281 38 1 0 0.628821 5.770790 11.980414 39 1 0 3.191755 4.967852 8.624698 40 1 0 1.511324 5.963705 7.112581 41 1 0 1.953980 8.677614 2.398858 42 1 0 0.440837 10.847483 -0.969070 43 1 0 -1.579809 11.502660 0.394574 44 1 0 -0.929712 11.081072 4.841298 45 1 0 -0.240070 10.104662 6.146839 46 1 0 -0.486703 6.499193 3.616870 47 1 0 -2.259819 6.513973 3.627443 48 1 0 -1.377192 7.427801 2.397706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917557 0.000000 3 F 8.714946 5.416648 0.000000 4 O 4.647885 4.234222 4.799681 0.000000 5 N 5.481933 3.871694 5.596522 2.847481 0.000000 6 N 5.976843 5.175458 6.190102 3.085404 1.352494 7 N 7.665576 5.320880 5.657977 4.505903 2.188579 8 N 2.551367 5.245455 7.415752 2.764504 4.375089 9 N 9.342046 12.661559 13.163549 9.005566 10.139551 10 C 7.254348 5.838164 6.175182 4.068840 2.084555 11 C 6.630379 4.015126 5.259216 3.819504 1.343580 12 C 4.117866 2.996522 5.825859 2.421321 1.449150 13 C 4.045187 2.869730 4.882091 1.407210 2.499279 14 C 2.847101 2.994431 5.875223 2.438831 3.849271 15 C 3.697796 3.804193 5.594950 2.960214 5.057033 16 C 1.734587 4.218120 7.165869 2.938793 4.277824 17 C 1.718397 6.332665 9.531583 4.986701 5.953427 18 C 2.540047 6.338185 8.789526 4.083499 5.354887 19 C 8.187440 11.551519 12.267390 7.977055 9.148223 20 C 3.984823 7.620116 9.490341 4.756825 6.053815 21 C 4.699705 8.700219 10.839975 6.072901 7.038394 22 C 6.072310 9.922787 11.637827 6.957305 7.940241 23 C 6.758220 10.190977 11.223809 6.761017 7.982500 24 C 6.291561 9.292058 9.927154 5.610085 7.129443 25 C 4.977356 7.977251 8.988982 4.476286 6.115862 26 C 5.273535 2.370014 3.620750 2.360542 3.013027 27 C 6.427557 3.618475 2.346085 2.654380 3.657318 28 C 7.590256 4.070346 1.346305 4.037219 4.668895 29 C 7.835845 3.614009 2.350033 4.948379 5.139666 30 C 6.923874 2.343800 3.605848 4.797115 4.700958 31 C 5.610514 1.356969 4.059853 3.683378 3.672783 32 H 8.042558 6.912373 6.818173 4.792372 3.126616 33 H 6.810650 3.414261 5.070662 4.312056 2.133346 34 H 4.119037 4.772523 5.744944 0.977272 3.239248 35 H 2.847490 2.277998 6.220678 3.355037 4.117419 36 H 2.453657 7.245867 10.610177 6.049572 6.881721 37 H 4.423413 8.706327 11.364051 6.572972 7.289807 38 H 6.768949 10.780679 12.683512 7.976621 8.785367 39 H 7.115228 9.734320 9.769793 5.797415 7.454814 40 H 4.919294 7.364930 7.984456 3.632081 5.624400 41 H 6.569823 4.507258 2.584588 2.261003 3.778042 42 H 8.867450 4.502993 2.590841 5.991345 6.107011 43 H 7.360070 2.554592 4.506142 5.763561 5.427188 44 H 4.183879 2.295707 6.144192 3.359258 2.073760 45 H 3.538188 3.824547 6.766966 2.722160 2.044086 46 H 4.193723 4.642477 5.468672 2.622911 5.180896 47 H 3.433636 4.388283 6.570019 3.939664 5.961083 48 H 4.592880 3.472171 4.882117 3.366736 5.264975 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445460 6.432311 0.000000 9 N 9.148993 11.236829 7.628257 0.000000 10 C 1.317531 1.358384 5.738718 9.920651 0.000000 11 C 2.200636 1.319478 5.665636 11.311649 2.087733 12 C 2.439811 3.603078 3.364716 10.017494 3.477164 13 C 3.301364 4.419060 2.967201 10.000025 4.296939 14 C 4.615416 5.900614 2.476451 10.045426 5.733863 15 C 5.743485 6.938291 3.180578 10.374780 6.788619 16 C 4.729369 6.442424 1.300655 8.885592 5.999046 17 C 6.068449 8.067867 2.302816 7.749419 7.380599 18 C 5.263821 7.382205 1.381662 6.857085 6.566959 19 C 8.224600 10.370175 6.488163 1.157399 9.081573 20 C 5.637267 7.870909 2.467399 5.383595 6.858465 21 C 6.540851 8.785813 3.729555 4.825827 7.716676 22 C 7.254970 9.500024 4.874469 3.505099 8.323147 23 C 7.174008 9.384119 5.086556 2.591376 8.151177 24 C 6.358000 8.530772 4.254260 3.505678 7.339458 25 C 5.537154 7.735467 2.876108 4.827062 6.652210 26 C 4.023306 4.375625 4.426855 11.337590 4.658111 27 C 4.395845 4.489841 5.188401 11.515018 4.783779 28 C 5.476595 5.062899 6.534338 12.830380 5.627653 29 C 6.166624 5.514146 7.205118 13.913653 6.297636 30 C 5.907848 5.417551 6.682014 13.776851 6.202402 31 C 4.903346 4.866207 5.356598 12.553532 5.430336 32 H 2.098286 2.150987 6.361110 9.624479 1.081058 33 H 3.229561 2.145914 6.159656 12.257501 3.146780 34 H 3.249723 5.038638 1.920255 8.151130 4.392334 35 H 5.092185 6.131805 3.316643 10.936987 6.147898 36 H 6.943312 8.962414 3.345266 7.701447 8.239933 37 H 6.911523 9.106851 4.065526 5.629609 8.110450 38 H 8.082571 10.305757 5.830637 3.487252 9.117834 39 H 6.613524 8.677675 4.894415 3.488349 7.476117 40 H 5.131563 7.227835 2.532282 5.640030 6.225442 41 H 4.191315 4.563391 4.939787 10.716845 4.592947 42 H 7.111996 6.238061 8.277743 14.915936 7.120641 43 H 6.701276 6.082800 7.437762 14.683437 6.967499 44 H 3.265999 3.955289 4.073830 10.944676 4.121076 45 H 2.527108 4.182700 2.756237 9.189188 3.751154 46 H 5.641186 6.969267 3.005543 9.657294 6.671622 47 H 6.641801 7.926109 3.474304 10.554124 7.748232 48 H 6.090586 6.952402 4.187101 11.338876 6.994826 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390901 1.551717 0.000000 14 C 4.799093 2.544448 1.563226 0.000000 15 C 5.897740 3.918833 2.562542 1.535151 0.000000 16 C 5.462597 2.976843 2.526401 1.506936 2.481674 17 C 7.239158 4.809163 4.825289 3.916773 4.665037 18 C 6.686328 4.391014 4.275043 3.672863 4.350980 19 C 10.358235 8.947774 8.922498 8.919794 9.277928 20 C 7.391540 5.362238 5.284938 4.937168 5.489369 21 C 8.368400 6.395496 6.522014 6.142990 6.775336 22 C 9.240790 7.469386 7.586149 7.340208 7.892886 23 C 9.242103 7.658068 7.620212 7.538623 7.942901 24 C 8.367404 6.821679 6.596241 6.599920 6.886152 25 C 7.399732 5.630702 5.345128 5.240329 5.575296 26 C 3.313114 2.515593 1.525463 2.537325 2.998018 27 C 3.738614 3.583924 2.536354 3.621036 3.662674 28 C 4.396262 4.719032 3.806062 4.763663 4.651953 29 C 4.696318 5.076520 4.348396 5.118541 5.091927 30 C 4.359225 4.386267 3.844259 4.417088 4.634286 31 C 3.669141 3.103768 2.557283 3.122678 3.614988 32 H 3.131435 4.463971 5.221955 6.637856 7.638961 33 H 1.080374 2.860664 3.597879 4.874964 5.922395 34 H 4.401371 2.663897 1.930569 2.482076 3.077274 35 H 4.910092 2.738191 2.163839 1.091726 2.153322 36 H 8.162073 5.770303 5.884822 4.952560 5.661556 37 H 8.608976 6.547721 6.810680 6.305305 7.047601 38 H 10.072667 8.327362 8.545173 8.269044 8.869975 39 H 8.617345 7.278197 6.938188 7.076301 7.229244 40 H 6.859493 5.149614 4.633948 4.619265 4.804834 41 H 4.034323 3.830416 2.733403 3.865112 3.816599 42 H 5.526355 6.123471 5.431204 6.168420 6.054745 43 H 4.999822 5.062610 4.689741 5.088637 5.345059 44 H 2.720407 1.089663 2.184899 2.813168 4.225211 45 H 3.297672 1.089281 2.176740 2.737673 4.183384 46 H 6.079519 4.222577 2.784015 2.169331 1.091277 47 H 6.848219 4.710781 3.511999 2.171237 1.091848 48 H 5.883983 4.244498 2.834323 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737623 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717581 3.027145 2.500937 3.716518 1.399110 22 C 5.973068 4.402211 3.771734 2.451992 2.418992 23 C 6.320154 5.196350 4.265721 1.433977 2.792219 24 C 5.542388 4.933605 3.763194 2.452139 2.418940 25 C 4.161015 3.753900 2.487154 3.717392 1.398328 26 C 3.869693 6.254454 5.761965 10.288618 6.767450 27 C 4.877324 7.243321 6.561831 10.530620 7.377983 28 C 6.126864 8.530675 7.910494 11.866273 8.755306 29 C 6.576014 8.989325 8.553994 12.910305 9.549340 30 C 5.870132 8.219034 7.962919 12.723020 9.093147 31 C 4.531432 6.861586 6.611900 11.479366 7.764591 32 H 6.785380 7.984067 7.082192 8.879676 7.163133 33 H 5.739887 7.647409 7.230506 11.273947 8.085406 34 H 2.440858 4.190198 3.175596 7.094740 3.780947 35 H 2.120347 4.267093 4.331987 9.797988 5.703131 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820248 2.742034 2.723899 4.581619 2.158303 38 H 6.858819 5.066166 4.644152 2.672938 3.401457 39 H 6.184473 5.870678 4.631904 2.673275 3.401496 40 H 3.784516 4.022156 2.686835 4.590174 2.148067 41 H 4.899784 7.145641 6.290698 9.775357 6.920514 42 H 7.639175 10.054596 9.629525 13.928278 10.619144 43 H 6.510893 8.775348 8.659501 13.611563 9.864694 44 H 3.387651 5.160724 5.010496 9.858938 6.122983 45 H 2.569507 3.956049 3.547167 8.105953 4.479172 46 H 2.769338 4.791528 4.198236 8.597393 5.102209 47 H 2.685142 4.464764 4.392180 9.447897 5.588104 48 H 3.436932 5.698764 5.407219 10.257785 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410198 2.784513 2.405881 1.384470 0.000000 26 C 8.031936 9.070963 9.025998 7.925374 6.718701 27 C 8.702534 9.609484 9.366231 8.152170 7.069793 28 C 10.082638 10.990904 10.725158 9.490150 8.430824 29 C 10.839178 11.846399 11.706894 10.527271 9.387417 30 C 10.316660 11.422780 11.445321 10.360639 9.133110 31 C 8.963129 10.092018 10.174028 9.140595 7.882428 32 H 7.931316 8.369810 8.092894 7.334898 6.839182 33 H 9.088243 10.046337 10.106814 9.216436 8.167961 34 H 5.105337 5.995996 5.839457 4.726920 3.539275 35 H 6.797057 8.065467 8.393868 7.543034 6.170822 36 H 2.929225 4.246288 5.260325 5.271264 4.275219 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263979 9.056684 8.681819 7.414850 6.433370 42 H 11.915896 12.912379 12.744495 11.544445 10.426042 43 H 11.040900 12.199102 12.305220 11.267217 10.007200 44 H 7.076920 8.229132 8.540062 7.772009 6.543502 45 H 5.409956 6.503158 6.798027 6.086265 4.904905 46 H 6.455322 7.445013 7.325340 6.172299 4.940648 47 H 6.782545 7.941409 8.097195 7.135618 5.821581 48 H 7.837351 8.942424 8.944958 7.838025 6.554885 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626628 5.613868 6.430956 7.190880 7.201797 33 H 3.165207 3.688011 4.092666 4.082469 3.605946 34 H 3.200441 3.617293 4.999641 5.880572 5.636136 35 H 2.762623 4.037350 4.989100 5.046184 4.094155 36 H 7.308994 8.318971 9.601096 10.029729 9.215614 37 H 8.331624 9.142694 10.508557 11.151177 10.504503 38 H 10.046264 10.630533 12.013701 12.839161 12.369059 39 H 8.149349 8.192197 9.477654 10.607351 10.582096 40 H 5.905080 6.139533 7.478514 8.484803 8.322938 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739798 3.987833 4.920187 4.975288 4.040018 45 H 3.460994 4.488565 5.708035 6.129145 5.423380 46 H 3.319646 3.649083 4.727907 5.433661 5.217474 47 H 4.007904 4.724302 5.633940 5.957156 5.405168 48 H 2.671985 3.194754 3.927419 4.236653 3.850512 31 32 33 34 35 31 C 0.000000 32 H 6.467251 0.000000 33 H 3.108960 4.161364 0.000000 34 H 4.434618 5.022927 4.980562 0.000000 35 H 2.827855 7.126656 4.780452 3.484033 0.000000 36 H 7.860839 8.794922 8.574617 5.230835 5.211450 37 H 9.129072 8.392457 9.261793 5.633137 6.806460 38 H 11.022875 9.122508 10.880946 7.018209 8.931575 39 H 9.437852 7.381422 9.492993 5.012905 8.081816 40 H 7.130817 6.478611 7.590217 2.756926 5.632911 41 H 3.363411 5.279523 4.251022 3.182695 4.521241 42 H 3.383811 7.969307 4.846818 6.933346 6.052367 43 H 2.132492 7.987612 4.103462 6.554138 4.562653 44 H 2.799892 5.158748 2.678211 3.644676 2.561445 45 H 4.098895 4.602186 3.784168 2.559226 3.028737 46 H 4.242276 7.414809 6.258660 2.653984 3.060111 47 H 4.428919 8.595977 6.840334 3.882236 2.514208 48 H 3.069604 7.888022 5.750220 3.754950 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316979 0.000000 38 H 4.708596 2.455995 0.000000 39 H 6.282683 4.951682 4.298159 0.000000 40 H 4.744361 4.292281 4.950941 2.470237 0.000000 41 H 8.221590 8.815412 10.100094 7.352245 5.457146 42 H 11.090998 12.233434 13.910330 11.583522 9.503174 43 H 9.723061 11.144924 13.113507 11.541511 9.239412 44 H 6.056385 7.087495 9.033000 8.286861 6.107768 45 H 4.864518 5.513175 7.319017 6.656127 4.598648 46 H 5.799088 6.885521 8.468992 6.399562 4.061878 47 H 5.351735 6.962982 8.869537 7.555310 5.164349 48 H 6.691928 8.110880 9.929656 8.105681 5.719891 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478594 5.974391 4.513725 0.000000 45 H 4.571398 7.186903 6.069419 1.770147 0.000000 46 H 3.490846 6.387394 6.050847 4.763307 4.411459 47 H 4.893553 6.870283 5.983381 4.909279 4.829056 48 H 3.557912 5.131728 4.545114 4.417892 4.744958 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724516 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4531018012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000001 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2934 2797. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3139 1522. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000023 0.000000690 0.000000245 2 9 0.000000352 0.000001095 0.000000636 3 9 -0.000000338 0.000000427 -0.000000069 4 8 -0.000000052 -0.000000094 -0.000000034 5 7 0.000000452 -0.000000218 0.000000222 6 7 0.000000750 -0.000000301 0.000000715 7 7 0.000001095 -0.000000853 0.000000438 8 7 -0.000000202 0.000000120 -0.000000276 9 7 -0.000000433 -0.000002140 -0.000001094 10 6 0.000000932 -0.000000610 0.000000105 11 6 0.000001102 0.000000035 0.000000513 12 6 0.000000422 -0.000000007 0.000000320 13 6 -0.000000092 0.000000399 0.000000128 14 6 -0.000000129 0.000000650 0.000000203 15 6 -0.000000647 0.000000825 -0.000000060 16 6 -0.000000124 0.000000404 0.000000082 17 6 -0.000000152 0.000000274 0.000000035 18 6 -0.000000231 -0.000000090 -0.000000031 19 6 -0.000000654 -0.000001611 -0.000001152 20 6 -0.000000208 -0.000000509 -0.000000360 21 6 -0.000000065 -0.000000669 -0.000000241 22 6 0.000000017 -0.000001118 -0.000000624 23 6 -0.000000310 -0.000001366 -0.000000678 24 6 -0.000000564 -0.000001198 -0.000000607 25 6 -0.000000343 -0.000000834 -0.000000552 26 6 0.000000042 0.000000534 0.000000229 27 6 -0.000000104 0.000000375 0.000000045 28 6 -0.000000254 0.000000608 0.000000141 29 6 0.000000016 0.000000955 0.000000333 30 6 0.000000163 0.000001096 0.000000526 31 6 0.000000112 0.000000948 0.000000467 32 1 0.000000934 -0.000001114 0.000000212 33 1 0.000000922 0.000000182 0.000000607 34 1 -0.000000125 -0.000000115 -0.000000137 35 1 -0.000000021 0.000000945 0.000000366 36 1 -0.000000037 0.000000224 0.000000069 37 1 0.000000052 -0.000000453 -0.000000151 38 1 -0.000000062 -0.000001183 -0.000000535 39 1 -0.000000681 -0.000001380 -0.000000956 40 1 -0.000000538 -0.000000649 -0.000000619 41 1 -0.000000284 0.000000131 -0.000000139 42 1 -0.000000060 0.000001102 0.000000410 43 1 0.000000257 0.000001405 0.000000721 44 1 0.000000627 0.000000511 0.000000575 45 1 0.000000551 -0.000000002 0.000000337 46 1 -0.000000749 0.000000555 -0.000000271 47 1 -0.000000739 0.000001031 -0.000000077 48 1 -0.000000622 0.000000990 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002140 RMS 0.000000617 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 0.000000114 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 84 DE= 0.00D+00 DEPred=-1.95D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00219 0.00298 0.00380 0.00421 0.00585 Eigenvalues --- 0.00851 0.01024 0.01285 0.01607 0.01647 Eigenvalues --- 0.01827 0.01935 0.02077 0.02123 0.02126 Eigenvalues --- 0.02177 0.02188 0.02216 0.02224 0.02233 Eigenvalues --- 0.02238 0.02239 0.02264 0.02264 0.02278 Eigenvalues --- 0.02294 0.02300 0.02317 0.02372 0.02500 Eigenvalues --- 0.02516 0.02675 0.02781 0.03253 0.04341 Eigenvalues --- 0.04693 0.04957 0.05164 0.05474 0.05528 Eigenvalues --- 0.05616 0.05997 0.06706 0.06762 0.07088 Eigenvalues --- 0.07405 0.08339 0.08563 0.09550 0.12783 Eigenvalues --- 0.14895 0.15277 0.15846 0.15960 0.15986 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16022 0.16067 0.16277 0.17344 0.17462 Eigenvalues --- 0.18809 0.19356 0.21227 0.21871 0.22023 Eigenvalues --- 0.22617 0.23044 0.23189 0.23389 0.23724 Eigenvalues --- 0.24101 0.24575 0.24870 0.25000 0.25001 Eigenvalues --- 0.25148 0.25483 0.25744 0.25922 0.26765 Eigenvalues --- 0.28764 0.29508 0.30057 0.30265 0.31604 Eigenvalues --- 0.32717 0.33405 0.34059 0.34577 0.34641 Eigenvalues --- 0.34716 0.34855 0.34951 0.35164 0.35511 Eigenvalues --- 0.35534 0.35570 0.35596 0.35611 0.35702 Eigenvalues --- 0.35857 0.36022 0.36027 0.36290 0.36490 Eigenvalues --- 0.38167 0.40499 0.40727 0.42343 0.42738 Eigenvalues --- 0.43267 0.43672 0.45875 0.46120 0.46707 Eigenvalues --- 0.47111 0.47273 0.47449 0.47729 0.48146 Eigenvalues --- 0.48593 0.48725 0.50022 0.51299 0.51865 Eigenvalues --- 0.52869 0.53258 0.54042 0.55979 0.60026 Eigenvalues --- 0.64164 0.66930 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.31805992D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37089 0.62911 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 0.00000 0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 0.00000 -0.00000 2.56430 R4 2.54415 0.00000 -0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 0.00000 0.00000 -0.00000 0.00000 2.55584 R8 2.53900 0.00000 -0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 -0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 -0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 -0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 -0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 -0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 0.00000 -0.00000 -0.00000 -0.00000 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D115 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00022 D116 -3.14143 0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D121 3.13817 -0.00000 -0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 -0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 -0.00000 0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.083774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978067 7.926377 6.673577 2 9 0 -1.989420 10.819173 2.821709 3 9 0 2.367562 9.376281 -0.054895 4 8 0 1.084474 8.418444 4.469833 5 7 0 1.125879 11.197396 5.089316 6 7 0 2.143082 10.918403 5.935898 7 7 0 2.702472 12.622651 4.566936 8 7 0 -0.492324 7.381540 6.489977 9 7 0 3.769291 4.254775 11.990184 10 6 0 3.060293 11.796334 5.583975 11 6 0 1.480594 12.212751 4.284059 12 6 0 -0.101835 10.427949 5.115857 13 6 0 -0.055100 9.191362 4.179644 14 6 0 -1.351180 8.339225 4.373843 15 6 0 -1.368895 7.117880 3.443955 16 6 0 -1.478319 7.879550 5.803316 17 6 0 -2.193854 7.228658 8.034124 18 6 0 -0.874527 7.012757 7.765482 19 6 0 2.985398 4.722584 11.278678 20 6 0 0.121031 6.429872 8.682277 21 6 0 -0.114492 6.371355 10.060179 22 6 0 0.818189 5.810056 10.914164 23 6 0 2.013903 5.301929 10.397290 24 6 0 2.264465 5.362021 9.023826 25 6 0 1.322535 5.922495 8.178017 26 6 0 0.069747 9.649396 2.729935 27 6 0 1.178913 9.295018 1.966150 28 6 0 1.283329 9.734475 0.658317 29 6 0 0.320486 10.524940 0.057866 30 6 0 -0.791312 10.885726 0.808377 31 6 0 -0.893047 10.445746 2.114684 32 1 0 4.018734 11.847685 6.081409 33 1 0 0.825783 12.617968 3.526279 34 1 0 0.912949 7.973634 5.322937 35 1 0 -2.207710 8.974708 4.140642 36 1 0 -2.744121 7.002852 8.934728 37 1 0 -1.027611 6.782081 10.475275 38 1 0 0.628828 5.770796 11.980408 39 1 0 3.191776 4.967893 8.624695 40 1 0 1.511336 5.963729 7.112577 41 1 0 1.953969 8.677617 2.398858 42 1 0 0.440831 10.847485 -0.969072 43 1 0 -1.579816 11.502663 0.394569 44 1 0 -0.929709 11.081094 4.841281 45 1 0 -0.240099 10.104676 6.146833 46 1 0 -0.486719 6.499206 3.616855 47 1 0 -2.259834 6.513984 3.627442 48 1 0 -1.377218 7.427818 2.397701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917579 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647888 4.234222 4.799681 0.000000 5 N 5.481955 3.871716 5.596530 2.847464 0.000000 6 N 5.976836 5.175480 6.190165 3.085416 1.352495 7 N 7.665602 5.320921 5.657950 4.505852 2.188579 8 N 2.551367 5.245456 7.415747 2.764497 4.375065 9 N 9.342045 12.661556 13.163533 9.005557 10.139507 10 C 7.254350 5.838198 6.175224 4.068822 2.084555 11 C 6.630420 4.015162 5.259163 3.819449 1.343580 12 C 4.117896 2.996523 5.825857 2.421320 1.449150 13 C 4.045198 2.869730 4.882091 1.407210 2.499277 14 C 2.847100 2.994430 5.875224 2.438832 3.849268 15 C 3.697778 3.804183 5.594948 2.960222 5.057031 16 C 1.734587 4.218126 7.165867 2.938791 4.277820 17 C 1.718398 6.332682 9.531581 4.986701 5.953436 18 C 2.540047 6.338192 8.789521 4.083496 5.354876 19 C 8.187439 11.551517 12.267376 7.977046 9.148181 20 C 3.984823 7.620120 9.490333 4.756819 6.053791 21 C 4.699705 8.700224 10.839968 6.072896 7.038372 22 C 6.072310 9.922790 11.637817 6.957298 7.940212 23 C 6.758219 10.190976 11.223796 6.761009 7.982462 24 C 6.291560 9.292056 9.927139 5.610076 7.129401 25 C 4.977354 7.977251 8.988969 4.476277 6.115826 26 C 5.273545 2.370014 3.620749 2.360542 3.013038 27 C 6.427560 3.618475 2.346085 2.654380 3.657324 28 C 7.590261 4.070346 1.346305 4.037219 4.668906 29 C 7.835854 3.614009 2.350033 4.948379 5.139683 30 C 6.923888 2.343800 3.605849 4.797115 4.700979 31 C 5.610529 1.356969 4.059852 3.683378 3.672803 32 H 8.042546 6.912408 6.818242 4.792363 3.126616 33 H 6.810712 3.414301 5.070545 4.311985 2.133346 34 H 4.119038 4.772523 5.744945 0.977273 3.239222 35 H 2.847492 2.278000 6.220684 3.355037 4.117420 36 H 2.453657 7.245888 10.610175 6.049573 6.881737 37 H 4.423414 8.706334 11.364047 6.572968 7.289793 38 H 6.768949 10.780682 12.683503 7.976615 8.785340 39 H 7.115227 9.734316 9.769775 5.797404 7.454766 40 H 4.919293 7.364929 7.984441 3.632070 5.624361 41 H 6.569822 4.507258 2.584588 2.261002 3.778039 42 H 8.867459 4.502993 2.590840 5.991345 6.107028 43 H 7.360086 2.554592 4.506142 5.763561 5.427212 44 H 4.183936 2.295705 6.144178 3.359258 2.073763 45 H 3.538208 3.824536 6.766970 2.722168 2.044083 46 H 4.193707 4.642465 5.468659 2.622917 5.180888 47 H 3.433606 4.388277 6.570019 3.939669 5.961080 48 H 4.592863 3.472155 4.882122 3.366749 5.264979 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445422 6.432267 0.000000 9 N 9.148927 11.236728 7.628256 0.000000 10 C 1.317531 1.358383 5.738670 9.920549 0.000000 11 C 2.200636 1.319478 5.665605 11.311581 2.087734 12 C 2.439809 3.603078 3.364714 10.017488 3.477163 13 C 3.301379 4.419043 2.967197 10.000019 4.296940 14 C 4.615414 5.900603 2.476452 10.045427 5.733856 15 C 5.743496 6.938272 3.180589 10.374794 6.788617 16 C 4.729350 6.442411 1.300655 8.885592 5.999025 17 C 6.068425 8.067872 2.302816 7.749418 7.380579 18 C 5.263783 7.382176 1.381663 6.857085 6.566916 19 C 8.224535 10.370082 6.488163 1.157399 9.081475 20 C 5.637216 7.870857 2.467399 5.383595 6.858400 21 C 6.540794 8.785768 3.729554 4.825826 7.716609 22 C 7.254908 9.499963 4.874468 3.505100 8.323069 23 C 7.173944 9.384036 5.086555 2.591376 8.151087 24 C 6.357941 8.530678 4.254260 3.505678 7.339367 25 C 5.537101 7.735388 2.876109 4.827062 6.652130 26 C 4.023344 4.375621 4.426851 11.337582 4.658138 27 C 4.395897 4.489817 5.188396 11.515006 4.783809 28 C 5.476653 5.062888 6.534333 12.830367 5.627697 29 C 6.166679 5.514160 7.205115 13.913642 6.297687 30 C 5.907894 5.417583 6.682013 13.776844 6.202451 31 C 4.903384 4.866233 5.356597 12.553526 5.430375 32 H 2.098286 2.150987 6.361055 9.624351 1.081058 33 H 3.229561 2.145914 6.159634 12.257443 3.146780 34 H 3.249710 5.038580 1.920248 8.151122 4.392295 35 H 5.092180 6.131811 3.316642 10.936985 6.147897 36 H 6.943291 8.962429 3.345266 7.701446 8.239918 37 H 6.911468 9.106824 4.065523 5.629609 8.110394 38 H 8.082507 10.305702 5.830636 3.487252 9.117757 39 H 6.613467 8.677565 4.894416 3.488349 7.476019 40 H 5.131518 7.227748 2.532286 5.640029 6.225365 41 H 4.191365 4.563344 4.939780 10.716831 4.592964 42 H 7.112054 6.238078 8.277740 14.915924 7.120697 43 H 6.701318 6.082846 7.437762 14.683430 6.967553 44 H 3.265992 3.955301 4.073844 10.944681 4.121077 45 H 2.527093 4.182703 2.756236 9.189195 3.751147 46 H 5.641198 6.969230 3.005557 9.657314 6.671613 47 H 6.641803 7.926093 3.474313 10.554138 7.748225 48 H 6.090610 6.952391 4.187111 11.338892 6.994839 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390878 1.551718 0.000000 14 C 4.799084 2.544448 1.563225 0.000000 15 C 5.897718 3.918834 2.562542 1.535152 0.000000 16 C 5.462594 2.976851 2.526403 1.506936 2.481673 17 C 7.239181 4.809188 4.825296 3.916773 4.665027 18 C 6.686317 4.391025 4.275045 3.672864 4.350982 19 C 10.358172 8.947769 8.922493 8.919795 9.277942 20 C 7.391510 5.362243 5.284936 4.937169 5.489377 21 C 8.368379 6.395502 6.522013 6.142990 6.775341 22 C 9.240756 7.469388 7.586147 7.340208 7.892894 23 C 9.242049 7.658065 7.620208 7.538624 7.942913 24 C 8.367338 6.821674 6.596236 6.599922 6.886167 25 C 7.399676 5.630699 5.345124 5.240331 5.575310 26 C 3.313092 2.515593 1.525464 2.537324 2.998014 27 C 3.738566 3.583923 2.536354 3.621036 3.662671 28 C 4.396223 4.719031 3.806062 4.763664 4.651950 29 C 4.696303 5.076518 4.348397 5.118542 5.091921 30 C 4.359234 4.386266 3.844259 4.417089 4.634279 31 C 3.669152 3.103768 2.557283 3.122678 3.614980 32 H 3.131436 4.463970 5.221961 6.637849 7.638963 33 H 1.080374 2.860667 3.597843 4.874954 5.922361 34 H 4.401318 2.663894 1.930569 2.482079 3.077288 35 H 4.910100 2.738186 2.163837 1.091726 2.153322 36 H 8.162107 5.770333 5.884831 4.952560 5.661543 37 H 8.608973 6.547730 6.810681 6.305304 7.047602 38 H 10.072640 8.327365 8.545171 8.269044 8.869981 39 H 8.617263 7.278189 6.938181 7.076303 7.229262 40 H 6.859427 5.149609 4.633943 4.619268 4.804850 41 H 4.034258 3.830415 2.733403 3.865111 3.816599 42 H 5.526341 6.123468 5.431204 6.168421 6.054740 43 H 4.999847 5.062608 4.689741 5.088638 5.345051 44 H 2.720424 1.089663 2.184901 2.813179 4.225218 45 H 3.297680 1.089281 2.176740 2.737664 4.183381 46 H 6.079480 4.222578 2.784013 2.169330 1.091277 47 H 6.848204 4.710782 3.511998 2.171238 1.091848 48 H 5.883963 4.244498 2.834326 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605466 5.699689 0.000000 20 C 3.598320 2.533151 1.473568 4.226195 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933604 3.763194 2.452139 2.418940 25 C 4.161015 3.753898 2.487154 3.717392 1.398328 26 C 3.869694 6.254461 5.761966 10.288611 6.767447 27 C 4.877323 7.243322 6.561828 10.530609 7.377977 28 C 6.126864 8.530677 7.910492 11.866262 8.755300 29 C 6.576016 8.989331 8.553995 12.910295 9.549337 30 C 5.870136 8.219045 7.962922 12.723013 9.093147 31 C 4.531436 6.861598 6.611904 11.479360 7.764592 32 H 6.785353 7.984031 7.082134 8.879553 7.163051 33 H 5.739894 7.647453 7.230511 11.273895 8.085390 34 H 2.440856 4.190197 3.175592 7.094733 3.780940 35 H 2.120347 4.267094 4.331986 9.797985 5.703129 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820246 2.742037 2.723898 4.581619 2.158303 38 H 6.858818 5.066167 4.644152 2.672938 3.401457 39 H 6.184473 5.870676 4.631904 2.673275 3.401496 40 H 3.784517 4.022154 2.686835 4.590174 2.148067 41 H 4.899780 7.145638 6.290692 9.775344 6.920505 42 H 7.639177 10.054602 9.629525 13.928268 10.619140 43 H 6.510898 8.775361 8.659506 13.611557 9.864695 44 H 3.387678 5.160772 5.010525 9.858945 6.123004 45 H 2.569508 3.956072 3.547180 8.105960 4.479183 46 H 2.769338 4.791521 4.198242 8.597413 5.102222 47 H 2.685138 4.464746 4.392178 9.447910 5.588109 48 H 3.436931 5.698756 5.407221 10.257800 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031935 9.070959 9.025992 7.925366 6.718695 27 C 8.702529 9.609477 9.366221 8.152158 7.069783 28 C 10.082633 10.990897 10.725148 9.490138 8.430813 29 C 10.839176 11.846394 11.706886 10.527261 9.387409 30 C 10.316660 11.422778 11.445316 10.360632 9.133105 31 C 8.963130 10.092017 10.174024 9.140590 7.882424 32 H 7.931227 8.369706 8.092780 7.334788 6.839088 33 H 9.088242 10.046321 10.106772 9.216376 8.167912 34 H 5.105331 5.995989 5.839449 4.726912 3.539268 35 H 6.797054 8.065464 8.393865 7.543033 6.170821 36 H 2.929228 4.246290 5.260325 5.271262 4.275216 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263971 9.056675 8.681807 7.414836 6.433357 42 H 11.915894 12.912374 12.744487 11.544435 10.426033 43 H 11.040902 12.199102 12.305216 11.267212 10.007196 44 H 7.076943 8.229150 8.540072 7.772016 6.543512 45 H 5.409967 6.503167 6.798035 6.086272 4.904913 46 H 6.455333 7.445027 7.325358 6.172320 4.940667 47 H 6.782547 7.941415 8.097206 7.135633 5.821594 48 H 7.837357 8.942433 8.944972 7.838042 6.554900 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389074 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626664 5.613915 6.431020 7.190950 7.201859 33 H 3.165150 3.687913 4.092565 4.082399 3.605919 34 H 3.200441 3.617293 4.999642 5.880573 5.636136 35 H 2.762627 4.037354 4.989106 5.046191 4.094162 36 H 7.309002 8.318973 9.601099 10.029736 9.215627 37 H 8.331625 9.142691 10.508555 11.151177 10.504506 38 H 10.046261 10.630528 12.013695 12.839158 12.369058 39 H 8.149339 8.192182 9.477639 10.607339 10.582087 40 H 5.905072 6.139521 7.478502 8.484794 8.322931 41 H 2.145753 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407286 3.867059 3.375449 2.163437 1.083323 44 H 2.739790 3.987823 4.920173 4.975274 4.040005 45 H 3.460993 4.488569 5.708037 6.129143 5.423374 46 H 3.319635 3.649071 4.727894 5.433647 5.217460 47 H 4.007901 4.724301 5.633939 5.957154 5.405165 48 H 2.671983 3.194758 3.927420 4.236648 3.850502 31 32 33 34 35 31 C 0.000000 32 H 6.467297 0.000000 33 H 3.108944 4.161364 0.000000 34 H 4.434619 5.022892 4.980503 0.000000 35 H 2.827860 7.126653 4.780467 3.484033 0.000000 36 H 7.860853 8.794888 8.574676 5.230834 5.211451 37 H 9.129076 8.392377 9.261813 5.633131 6.806454 38 H 11.022875 9.122403 10.880940 7.018202 8.931570 39 H 9.437844 7.381307 9.492913 5.012897 8.081816 40 H 7.130812 6.478525 7.590153 2.756919 5.632913 41 H 3.363411 5.279561 4.250911 3.182696 4.521244 42 H 3.383811 7.969383 4.846750 6.933346 6.052375 43 H 2.132492 7.987675 4.103465 6.554139 4.562660 44 H 2.799883 5.158746 2.678239 3.644679 2.561453 45 H 4.098889 4.602175 3.784183 2.559231 3.028716 46 H 4.242263 7.414806 6.258603 2.654001 3.060110 47 H 4.428915 8.595972 6.840313 3.882246 2.514210 48 H 3.069594 7.888043 5.750179 3.754968 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316987 0.000000 38 H 4.708600 2.455996 0.000000 39 H 6.282679 4.951682 4.298160 0.000000 40 H 4.744357 4.292282 4.950942 2.470236 0.000000 41 H 8.221587 8.815406 10.100085 7.352229 5.457130 42 H 11.091005 12.233434 13.910326 11.583509 9.503164 43 H 9.723077 11.144929 13.113508 11.541503 9.239408 44 H 6.056440 7.087523 9.033020 8.286862 6.107775 45 H 4.864545 5.513186 7.319027 6.656133 4.598655 46 H 5.799077 6.885528 8.469005 6.399586 4.061900 47 H 5.351711 6.962978 8.869541 7.555329 5.164366 48 H 6.691916 8.110881 9.929664 8.105701 5.719909 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478585 5.974375 4.513713 0.000000 45 H 4.571405 7.186900 6.069411 1.770147 0.000000 46 H 3.490838 6.387379 6.050833 4.763313 4.411464 47 H 4.893553 6.870282 5.983378 4.909290 4.829050 48 H 3.557921 5.131724 4.545101 4.417892 4.744954 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299187 0.0724519 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4538533838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000023 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1365 732. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 4 cycles NFock= 4 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 0.000000016 0.000000757 0.000000255 2 9 0.000000422 0.000001045 0.000000608 3 9 -0.000000333 0.000000412 -0.000000091 4 8 -0.000000162 -0.000000056 -0.000000060 5 7 0.000000827 0.000000138 0.000000035 6 7 0.000000887 -0.000000669 0.000000257 7 7 0.000000674 -0.000000342 0.000000279 8 7 -0.000000266 -0.000000092 -0.000000009 9 7 -0.000000527 -0.000002091 -0.000001156 10 6 0.000000891 -0.000001101 0.000000518 11 6 0.000000965 -0.000000001 0.000000728 12 6 0.000000357 -0.000000166 0.000000372 13 6 0.000000201 0.000000593 0.000000139 14 6 -0.000000263 0.000000420 0.000000231 15 6 -0.000000482 0.000000939 -0.000000012 16 6 -0.000000235 0.000000560 0.000000010 17 6 -0.000000146 0.000000343 -0.000000002 18 6 -0.000000072 -0.000000090 -0.000000257 19 6 -0.000000363 -0.000001759 -0.000000903 20 6 -0.000000219 -0.000000495 -0.000000244 21 6 -0.000000123 -0.000000672 -0.000000438 22 6 -0.000000024 -0.000001142 -0.000000565 23 6 -0.000000443 -0.000001309 -0.000000730 24 6 -0.000000512 -0.000001164 -0.000000715 25 6 -0.000000366 -0.000000771 -0.000000576 26 6 -0.000000117 0.000000556 0.000000313 27 6 -0.000000035 0.000000381 -0.000000075 28 6 -0.000000175 0.000000546 0.000000274 29 6 -0.000000092 0.000000993 0.000000277 30 6 0.000000237 0.000001117 0.000000482 31 6 0.000000070 0.000000998 0.000000615 32 1 0.000001041 -0.000001079 0.000000166 33 1 0.000000946 0.000000164 0.000000745 34 1 -0.000000165 -0.000000164 -0.000000206 35 1 -0.000000077 0.000000942 0.000000312 36 1 -0.000000012 0.000000249 0.000000063 37 1 0.000000061 -0.000000504 -0.000000157 38 1 -0.000000051 -0.000001224 -0.000000504 39 1 -0.000000656 -0.000001363 -0.000000923 40 1 -0.000000565 -0.000000612 -0.000000567 41 1 -0.000000280 0.000000100 -0.000000164 42 1 -0.000000061 0.000001101 0.000000415 43 1 0.000000278 0.000001409 0.000000729 44 1 0.000000620 0.000000465 0.000000515 45 1 0.000000522 0.000000110 0.000000404 46 1 -0.000000784 0.000000526 -0.000000296 47 1 -0.000000782 0.000001002 -0.000000085 48 1 -0.000000629 0.000001002 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002091 RMS 0.000000621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000074 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 85 DE= 3.27D-11 DEPred=-5.08D-11 R=-6.44D-01 Trust test=-6.44D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00235 0.00270 0.00301 0.00421 0.00581 Eigenvalues --- 0.00847 0.01003 0.01317 0.01592 0.01651 Eigenvalues --- 0.01826 0.01929 0.02042 0.02123 0.02126 Eigenvalues --- 0.02176 0.02188 0.02216 0.02224 0.02233 Eigenvalues --- 0.02238 0.02241 0.02261 0.02264 0.02277 Eigenvalues --- 0.02295 0.02300 0.02308 0.02362 0.02476 Eigenvalues --- 0.02515 0.02672 0.02787 0.03259 0.04372 Eigenvalues --- 0.04722 0.04948 0.05187 0.05455 0.05522 Eigenvalues --- 0.05608 0.05999 0.06742 0.06881 0.07316 Eigenvalues --- 0.07356 0.08388 0.08549 0.09547 0.12735 Eigenvalues --- 0.14820 0.15429 0.15851 0.15964 0.15993 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16024 0.16071 0.16259 0.17350 0.17450 Eigenvalues --- 0.18777 0.19452 0.21245 0.22022 0.22083 Eigenvalues --- 0.22580 0.23038 0.23277 0.23446 0.23730 Eigenvalues --- 0.24104 0.24575 0.24895 0.24990 0.24995 Eigenvalues --- 0.25156 0.25586 0.25800 0.25974 0.27225 Eigenvalues --- 0.28796 0.29507 0.30177 0.30305 0.31666 Eigenvalues --- 0.32778 0.33437 0.34091 0.34579 0.34633 Eigenvalues --- 0.34727 0.34863 0.34977 0.35164 0.35511 Eigenvalues --- 0.35535 0.35570 0.35598 0.35608 0.35700 Eigenvalues --- 0.35859 0.36011 0.36030 0.36287 0.36510 Eigenvalues --- 0.38360 0.40509 0.40851 0.42305 0.42761 Eigenvalues --- 0.43344 0.43741 0.45946 0.46126 0.46706 Eigenvalues --- 0.47107 0.47280 0.47418 0.47776 0.48173 Eigenvalues --- 0.48614 0.48823 0.49829 0.51178 0.51892 Eigenvalues --- 0.52884 0.53358 0.54033 0.56159 0.60096 Eigenvalues --- 0.64408 0.66991 1.30497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-9.78968022D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.75558 0.24442 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 -0.00000 -0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 0.00000 -0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 -0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 -0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 -0.00000 0.00000 0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 0.00000 0.00000 -0.00000 0.00000 2.70982 R33 2.64393 -0.00000 -0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 -0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 -0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 -0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 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1.89594 -0.00000 -0.00000 -0.00000 -0.00000 1.89594 A37 1.89557 -0.00000 -0.00000 -0.00000 -0.00000 1.89557 A38 1.88809 -0.00000 -0.00000 -0.00000 -0.00000 1.88809 A39 1.98330 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14198 -0.00000 0.00000 0.00000 0.00000 2.14199 A41 2.15752 0.00000 -0.00000 -0.00000 -0.00000 2.15752 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10941 -0.00000 -0.00000 0.00000 0.00000 2.10941 A44 2.24536 -0.00000 0.00000 -0.00000 -0.00000 2.24536 A45 1.99024 -0.00000 -0.00000 0.00000 0.00000 1.99024 A46 2.08638 0.00000 0.00000 -0.00000 -0.00000 2.08638 A47 2.20649 -0.00000 -0.00000 -0.00000 -0.00000 2.20649 A48 2.11244 -0.00000 0.00000 0.00000 0.00000 2.11244 A49 2.09402 0.00000 0.00000 -0.00000 -0.00000 2.09402 A50 2.07672 -0.00000 -0.00000 0.00000 0.00000 2.07672 A51 2.10757 0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09802 -0.00000 0.00000 -0.00000 -0.00000 2.09802 A53 2.07746 -0.00000 -0.00000 0.00000 0.00000 2.07746 A54 2.08948 0.00000 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0.00000 0.00002 0.00002 -0.83675 D7 -2.93557 0.00000 0.00000 0.00002 0.00002 -2.93555 D8 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D9 3.11820 0.00000 0.00000 0.00000 0.00000 3.11821 D10 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D11 -3.13406 0.00000 0.00000 -0.00000 -0.00000 -3.13406 D12 -3.11609 -0.00000 -0.00000 -0.00000 -0.00000 -3.11609 D13 0.03456 -0.00000 -0.00000 -0.00000 -0.00001 0.03455 D14 -1.55950 0.00000 0.00001 0.00000 0.00001 -1.55949 D15 2.58133 0.00000 0.00001 0.00001 0.00002 2.58134 D16 0.54168 0.00000 0.00001 0.00001 0.00002 0.54170 D17 1.55234 0.00000 0.00001 0.00001 0.00002 1.55236 D18 -0.59002 0.00000 0.00001 0.00001 0.00002 -0.58999 D19 -2.62966 0.00000 0.00001 0.00001 0.00002 -2.62964 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13438 0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00075 -0.00000 -0.00000 0.00000 0.00000 -0.00075 D23 -3.13513 -0.00000 -0.00000 0.00000 0.00000 -3.13513 D24 0.00133 0.00000 -0.00000 -0.00000 -0.00000 0.00133 D25 3.13347 -0.00000 -0.00000 0.00000 0.00000 3.13347 D26 -0.00743 -0.00000 0.00000 0.00000 0.00000 -0.00743 D27 -3.12023 -0.00000 -0.00000 -0.00001 -0.00001 -3.12024 D28 0.01302 0.00000 -0.00000 -0.00000 -0.00000 0.01302 D29 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D30 0.92680 0.00000 0.00001 0.00001 0.00001 0.92682 D31 3.04192 0.00000 0.00001 0.00001 0.00001 3.04193 D32 -1.12268 0.00000 0.00001 0.00001 0.00001 -1.12267 D33 3.05260 0.00000 0.00001 0.00001 0.00001 3.05261 D34 -1.11546 0.00000 0.00000 0.00000 0.00001 -1.11546 D35 1.00312 0.00000 0.00000 0.00000 0.00001 1.00312 D36 -1.14028 0.00000 0.00000 0.00001 0.00001 -1.14027 D37 0.97483 0.00000 0.00000 0.00001 0.00001 0.97484 D38 3.09341 0.00000 0.00000 0.00001 0.00001 3.09342 D39 -1.05503 -0.00000 0.00000 0.00001 0.00001 -1.05502 D40 1.07485 0.00000 0.00000 0.00001 0.00001 1.07486 D41 3.14028 -0.00000 0.00000 0.00001 0.00001 3.14029 D42 3.11865 0.00000 0.00000 0.00001 0.00001 3.11866 D43 -1.03466 0.00000 0.00000 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0.00000 -0.01029 D80 3.11372 -0.00000 0.00000 -0.00000 -0.00000 3.11372 D81 -3.13282 0.00000 -0.00000 0.00000 0.00000 -3.13282 D82 0.00086 -0.00000 -0.00000 0.00000 0.00000 0.00086 D83 0.00711 0.00000 -0.00000 0.00000 0.00000 0.00711 D84 3.14079 -0.00000 -0.00000 0.00000 0.00000 3.14079 D85 0.00657 -0.00000 -0.00000 -0.00000 -0.00000 0.00657 D86 3.13915 -0.00000 -0.00000 -0.00000 -0.00000 3.13915 D87 -3.11764 -0.00000 -0.00000 -0.00000 -0.00000 -3.11765 D88 0.01493 0.00000 -0.00000 -0.00000 -0.00000 0.01493 D89 3.13854 0.00000 -0.00000 0.00000 0.00000 3.13854 D90 0.00042 0.00000 -0.00000 0.00000 0.00000 0.00042 D91 0.00593 0.00000 -0.00000 0.00000 0.00000 0.00593 D92 -3.13218 0.00000 -0.00000 0.00000 0.00000 -3.13218 D93 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D94 0.00332 0.00000 0.00000 0.00000 0.00000 0.00332 D95 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D96 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D97 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D98 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0.00022 D116 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00061 0.00000 -0.00000 0.00000 0.00000 0.00061 D121 3.13817 0.00000 -0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 -0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.233074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978044 7.926447 6.673601 2 9 0 -1.989424 10.819148 2.821695 3 9 0 2.367588 9.376294 -0.054881 4 8 0 1.084486 8.418458 4.469845 5 7 0 1.125856 11.197424 5.089306 6 7 0 2.143074 10.918442 5.935875 7 7 0 2.702413 12.622718 4.566926 8 7 0 -0.492322 7.381526 6.489976 9 7 0 3.769263 4.254684 11.990161 10 6 0 3.060262 11.796396 5.583952 11 6 0 1.480540 12.212796 4.284058 12 6 0 -0.101845 10.427954 5.115855 13 6 0 -0.055093 9.191364 4.179647 14 6 0 -1.351167 8.339215 4.373844 15 6 0 -1.368857 7.117860 3.443969 16 6 0 -1.478310 7.879559 5.803321 17 6 0 -2.193835 7.228724 8.034148 18 6 0 -0.874518 7.012775 7.765491 19 6 0 2.985376 4.722513 11.278662 20 6 0 0.121032 6.429868 8.682281 21 6 0 -0.114469 6.371387 10.060188 22 6 0 0.818205 5.810066 10.914167 23 6 0 2.013889 5.301881 10.397280 24 6 0 2.264429 5.361937 9.023810 25 6 0 1.322507 5.922434 8.178008 26 6 0 0.069756 9.649394 2.729937 27 6 0 1.178930 9.295026 1.966158 28 6 0 1.283347 9.734477 0.658324 29 6 0 0.320497 10.524928 0.057865 30 6 0 -0.791307 10.885704 0.808368 31 6 0 -0.893044 10.445730 2.114677 32 1 0 4.018707 11.847762 6.081375 33 1 0 0.825713 12.618008 3.526290 34 1 0 0.912957 7.973637 5.322941 35 1 0 -2.207702 8.974685 4.140626 36 1 0 -2.744097 7.002948 8.934764 37 1 0 -1.027564 6.782158 10.475291 38 1 0 0.628861 5.770834 11.980415 39 1 0 3.191717 4.967764 8.624670 40 1 0 1.511289 5.963641 7.112564 41 1 0 1.953992 8.677636 2.398873 42 1 0 0.440843 10.847469 -0.969075 43 1 0 -1.579818 11.502630 0.394554 44 1 0 -0.929730 11.081084 4.841277 45 1 0 -0.240101 10.104684 6.146832 46 1 0 -0.486679 6.499195 3.616887 47 1 0 -2.259794 6.513958 3.627451 48 1 0 -1.377170 7.427786 2.397712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917547 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647878 4.234222 4.799682 0.000000 5 N 5.481904 3.871707 5.596523 2.847471 0.000000 6 N 5.976798 5.175472 6.190136 3.085413 1.352495 7 N 7.665548 5.320905 5.657957 4.505875 2.188579 8 N 2.551367 5.245459 7.415749 2.764504 4.375094 9 N 9.342045 12.661573 13.163534 9.005565 10.139578 10 C 7.254307 5.838185 6.175203 4.068831 2.084555 11 C 6.630360 4.015148 5.259182 3.819474 1.343580 12 C 4.117843 2.996524 5.825856 2.421319 1.449151 13 C 4.045178 2.869730 4.882091 1.407210 2.499278 14 C 2.847102 2.994429 5.875226 2.438832 3.849270 15 C 3.697813 3.804190 5.594954 2.960215 5.057032 16 C 1.734586 4.218118 7.165869 2.938791 4.277818 17 C 1.718397 6.332661 9.531581 4.986694 5.953404 18 C 2.540047 6.338186 8.789522 4.083495 5.354881 19 C 8.187439 11.551532 12.267377 7.977053 9.148247 20 C 3.984823 7.620122 9.490334 4.756821 6.053819 21 C 4.699707 8.700219 10.839958 6.072884 7.038374 22 C 6.072312 9.922791 11.637808 6.957291 7.940231 23 C 6.758219 10.190988 11.223797 6.761015 7.982519 24 C 6.291559 9.292075 9.927152 5.610097 7.129487 25 C 4.977353 7.977266 8.988982 4.476300 6.115903 26 C 5.273530 2.370014 3.620750 2.360542 3.013032 27 C 6.427555 3.618475 2.346085 2.654381 3.657319 28 C 7.590256 4.070346 1.346305 4.037220 4.668898 29 C 7.835844 3.614009 2.350033 4.948380 5.139674 30 C 6.923870 2.343800 3.605848 4.797116 4.700969 31 C 5.610507 1.356969 4.059853 3.683378 3.672794 32 H 8.042510 6.912395 6.818210 4.792370 3.126617 33 H 6.810644 3.414286 5.070590 4.312016 2.133346 34 H 4.119029 4.772523 5.744943 0.977272 3.239246 35 H 2.847489 2.277996 6.220679 3.355038 4.117422 36 H 2.453658 7.245862 10.610175 6.049564 6.881694 37 H 4.423417 8.706320 11.364028 6.572946 7.289762 38 H 6.768951 10.780679 12.683488 7.976601 8.785344 39 H 7.115225 9.734343 9.769797 5.797438 7.454881 40 H 4.919289 7.364951 7.984468 3.632114 5.624466 41 H 6.569822 4.507258 2.584588 2.261004 3.778037 42 H 8.867449 4.502992 2.590840 5.991346 6.107019 43 H 7.360065 2.554592 4.506142 5.763561 5.427201 44 H 4.183866 2.295707 6.144183 3.359257 2.073762 45 H 3.538154 3.824543 6.766967 2.722164 2.044084 46 H 4.193740 4.642474 5.468676 2.622912 5.180892 47 H 3.433663 4.388280 6.570023 3.939665 5.961082 48 H 4.592896 3.472168 4.882122 3.366737 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445460 6.432305 0.000000 9 N 9.149019 11.236841 7.628255 0.000000 10 C 1.317531 1.358384 5.738711 9.920667 0.000000 11 C 2.200636 1.319478 5.665636 11.311668 2.087734 12 C 2.439810 3.603078 3.364730 10.017527 3.477164 13 C 3.301374 4.419051 2.967205 10.000032 4.296940 14 C 4.615416 5.900609 2.476449 10.045421 5.733861 15 C 5.743491 6.938281 3.180565 10.374751 6.788618 16 C 4.729355 6.442412 1.300655 8.885591 5.999031 17 C 6.068406 8.067840 2.302816 7.749418 7.380557 18 C 5.263800 7.382189 1.381662 6.857085 6.566935 19 C 8.224621 10.370184 6.488162 1.157399 9.081583 20 C 5.637259 7.870900 2.467398 5.383594 6.858450 21 C 6.540808 8.785778 3.729553 4.825826 7.716627 22 C 7.254941 9.499996 4.874467 3.505099 8.323110 23 C 7.174021 9.384122 5.086555 2.591376 8.151181 24 C 6.358052 8.530803 4.254260 3.505677 7.339499 25 C 5.537201 7.735494 2.876109 4.827061 6.652244 26 C 4.023328 4.375622 4.426856 11.337592 4.658127 27 C 4.395873 4.489825 5.188400 11.515012 4.783795 28 C 5.476627 5.062889 6.534336 12.830372 5.627676 29 C 6.166656 5.514152 7.205117 13.913650 6.297665 30 C 5.907875 5.417569 6.682015 13.776855 6.202431 31 C 4.903368 4.866222 5.356600 12.553539 5.430359 32 H 2.098287 2.150987 6.361101 9.624490 1.081058 33 H 3.229561 2.145914 6.159659 12.257520 3.146781 34 H 3.249731 5.038617 1.920253 8.151130 4.392326 35 H 5.092186 6.131810 3.316645 10.936989 6.147901 36 H 6.943261 8.962382 3.345265 7.701446 8.239883 37 H 6.911447 9.106792 4.065522 5.629610 8.110371 38 H 8.082523 10.305714 5.830634 3.487252 9.117776 39 H 6.613611 8.677732 4.894416 3.488348 7.476193 40 H 5.131648 7.227888 2.532285 5.640030 6.225512 41 H 4.191342 4.563360 4.939785 10.716834 4.592954 42 H 7.112029 6.238069 8.277741 14.915931 7.120672 43 H 6.701301 6.082827 7.437763 14.683443 6.967531 44 H 3.265995 3.955296 4.073851 10.944717 4.121077 45 H 2.527098 4.182701 2.756257 9.189232 3.751149 46 H 5.641192 6.969248 3.005525 9.657256 6.671617 47 H 6.641803 7.926100 3.474289 10.554088 7.748229 48 H 6.090599 6.952395 4.187090 11.338846 6.994832 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390888 1.551717 0.000000 14 C 4.799089 2.544448 1.563227 0.000000 15 C 5.897728 3.918833 2.562542 1.535151 0.000000 16 C 5.462591 2.976842 2.526400 1.506936 2.481674 17 C 7.239142 4.809151 4.825283 3.916773 4.665043 18 C 6.686322 4.391019 4.275042 3.672861 4.350973 19 C 10.358251 8.947804 8.922505 8.919790 9.277901 20 C 7.391541 5.362253 5.284940 4.937165 5.489355 21 C 8.368380 6.395493 6.522005 6.142986 6.775327 22 C 9.240778 7.469391 7.586144 7.340204 7.892872 23 C 9.242115 7.658094 7.620218 7.538619 7.942876 24 C 8.367437 6.821723 6.596257 6.599917 6.886121 25 C 7.399762 5.630744 5.345145 5.240327 5.575267 26 C 3.313101 2.515593 1.525463 2.537325 2.998019 27 C 3.738585 3.583922 2.536354 3.621037 3.662676 28 C 4.396237 4.719030 3.806062 4.763665 4.651956 29 C 4.696309 5.076518 4.348396 5.118542 5.091928 30 C 4.359230 4.386266 3.844258 4.417088 4.634286 31 C 3.669148 3.103768 2.557283 3.122677 3.614987 32 H 3.131435 4.463971 5.221960 6.637854 7.638962 33 H 1.080374 2.860667 3.597858 4.874959 5.922377 34 H 4.401352 2.663904 1.930570 2.482073 3.077267 35 H 4.910098 2.738192 2.163839 1.091726 2.153322 36 H 8.162055 5.770289 5.884815 4.952560 5.661565 37 H 8.608937 6.547698 6.810662 6.305300 7.047601 38 H 10.072643 8.327358 8.545162 8.269040 8.869964 39 H 8.617397 7.278257 6.938213 7.076299 7.229206 40 H 6.859543 5.149674 4.633978 4.619263 4.804795 41 H 4.034283 3.830414 2.733403 3.865114 3.816602 42 H 5.526346 6.123469 5.431204 6.168421 6.054747 43 H 4.999837 5.062609 4.689741 5.088637 5.345058 44 H 2.720417 1.089663 2.184899 2.813174 4.225216 45 H 3.297677 1.089281 2.176740 2.737670 4.183381 46 H 6.079499 4.222577 2.784015 2.169331 1.091277 47 H 6.848211 4.710781 3.511999 2.171237 1.091848 48 H 5.883973 4.244498 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717580 3.027148 2.500937 3.716518 1.399110 22 C 5.973066 4.402213 3.771734 2.451991 2.418991 23 C 6.320153 5.196350 4.265720 1.433977 2.792218 24 C 5.542388 4.933603 3.763193 2.452139 2.418940 25 C 4.161015 3.753898 2.487154 3.717392 1.398328 26 C 3.869692 6.254450 5.761963 10.288620 6.767449 27 C 4.877324 7.243317 6.561827 10.530615 7.377979 28 C 6.126864 8.530672 7.910491 11.866266 8.755301 29 C 6.576014 8.989323 8.553992 12.910302 9.549338 30 C 5.870131 8.219032 7.962918 12.723023 9.093148 31 C 4.531430 6.861583 6.611900 11.479372 7.764593 32 H 6.785363 7.984016 7.082161 8.879682 7.163111 33 H 5.739886 7.647407 7.230508 11.273964 8.085412 34 H 2.440855 4.190190 3.175590 7.094740 3.780943 35 H 2.120347 4.267094 4.331988 9.797989 5.703133 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820246 2.742041 2.723899 4.581619 2.158302 38 H 6.858817 5.066170 4.644152 2.672938 3.401456 39 H 6.184473 5.870675 4.631904 2.673274 3.401496 40 H 3.784516 4.022150 2.686833 4.590174 2.148067 41 H 4.899784 7.145638 6.290693 9.775347 6.920507 42 H 7.639175 10.054595 9.629522 13.928273 10.619140 43 H 6.510892 8.775346 8.659501 13.611568 9.864696 44 H 3.387659 5.160723 5.010510 9.858976 6.123007 45 H 2.569502 3.956031 3.547174 8.105994 4.479195 46 H 2.769338 4.791534 4.198226 8.597358 5.102189 47 H 2.685143 4.464776 4.392173 9.447863 5.588087 48 H 3.436932 5.698770 5.407212 10.257757 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031927 9.070955 9.025999 7.925384 6.718712 27 C 8.702520 9.609470 9.366225 8.152174 7.069799 28 C 10.082624 10.990890 10.725151 9.490152 8.430827 29 C 10.839168 11.846389 11.706891 10.527275 9.387422 30 C 10.316653 11.422775 11.445324 10.360648 9.133118 31 C 8.963124 10.092015 10.174033 9.140608 7.882439 32 H 7.931254 8.369759 8.092891 7.334940 6.839217 33 H 9.088236 10.046335 10.106828 9.216464 8.167986 34 H 5.105322 5.995983 5.839456 4.726932 3.539290 35 H 6.797058 8.065468 8.393869 7.543036 6.170824 36 H 2.929231 4.246292 5.260324 5.271260 4.275214 37 H 1.083876 2.131768 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263961 9.056666 8.681810 7.414852 6.433375 42 H 11.915885 12.912369 12.744491 11.544448 10.426046 43 H 11.040896 12.199100 12.305224 11.267227 10.007209 44 H 7.076929 8.229149 8.540097 7.772058 6.543548 45 H 5.409958 6.503171 6.798065 6.086322 4.904960 46 H 6.455308 7.444993 7.325308 6.172258 4.940610 47 H 6.782540 7.941396 8.097165 7.135576 5.821542 48 H 7.837342 8.942410 8.944934 7.837995 6.554858 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374712 2.713581 2.389442 1.382162 32 H 5.626649 5.613894 6.430991 7.190919 7.201833 33 H 3.165173 3.687951 4.092604 4.082426 3.605930 34 H 3.200441 3.617292 4.999640 5.880572 5.636135 35 H 2.762624 4.037351 4.989102 5.046185 4.094155 36 H 7.308989 8.318968 9.601094 10.029727 9.215611 37 H 8.331607 9.142673 10.508537 11.151160 10.504490 38 H 10.046251 10.630514 12.013682 12.839147 12.369050 39 H 8.149367 8.192209 9.477663 10.607362 10.582111 40 H 5.905101 6.139551 7.478528 8.484816 8.322953 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739793 3.987826 4.920178 4.975280 4.040011 45 H 3.460993 4.488566 5.708035 6.129144 5.423377 46 H 3.319646 3.649086 4.727910 5.433663 5.217474 47 H 4.007904 4.724305 5.633943 5.957158 5.405169 48 H 2.671986 3.194757 3.927422 4.236655 3.850512 31 32 33 34 35 31 C 0.000000 32 H 6.467278 0.000000 33 H 3.108950 4.161364 0.000000 34 H 4.434618 5.022923 4.980537 0.000000 35 H 2.827855 7.126658 4.780462 3.484032 0.000000 36 H 7.860834 8.794861 8.574615 5.230826 5.211451 37 H 9.129059 8.392360 9.261771 5.633112 6.806459 38 H 11.022868 9.122433 10.880936 7.018191 8.931576 39 H 9.437870 7.381506 9.493034 5.012927 8.081819 40 H 7.130835 6.478686 7.590256 2.756961 5.632912 41 H 3.363411 5.279542 4.250955 3.182694 4.521243 42 H 3.383811 7.969350 4.846776 6.933345 6.052368 43 H 2.132492 7.987649 4.103464 6.554138 4.562653 44 H 2.799887 5.158747 2.678228 3.644684 2.561452 45 H 4.098893 4.602179 3.784177 2.559238 3.028731 46 H 4.242276 7.414808 6.258630 2.653975 3.060111 47 H 4.428918 8.595975 6.840323 3.882229 2.514208 48 H 3.069604 7.888032 5.750199 3.754944 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316994 0.000000 38 H 4.708603 2.455996 0.000000 39 H 6.282676 4.951682 4.298159 0.000000 40 H 4.744352 4.292281 4.950942 2.470238 0.000000 41 H 8.221586 8.815387 10.100070 7.352256 5.457164 42 H 11.090997 12.233417 13.910315 11.583531 9.503185 43 H 9.723059 11.144914 13.113502 11.541527 9.239427 44 H 6.056381 7.087486 9.033009 8.286922 6.107826 45 H 4.864496 5.513151 7.319019 6.656200 4.598721 46 H 5.799096 6.885517 8.468975 6.399514 4.061829 47 H 5.351750 6.962991 8.869531 7.555256 5.164294 48 H 6.691937 8.110879 9.929645 8.105643 5.719856 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478588 5.974381 4.513719 0.000000 45 H 4.571401 7.186901 6.069415 1.770147 0.000000 46 H 3.490850 6.387396 6.050847 4.763311 4.411459 47 H 4.893557 6.870285 5.983381 4.909285 4.829053 48 H 3.557916 5.131731 4.545114 4.417895 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724515 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4533638669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000032 0.000020 -0.000019 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3300 3027. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000147 0.000000692 0.000000296 2 9 0.000000342 0.000001145 0.000000661 3 9 -0.000000284 0.000000383 -0.000000099 4 8 -0.000000057 -0.000000019 -0.000000154 5 7 0.000000557 -0.000000262 0.000000690 6 7 0.000000699 -0.000000629 0.000000163 7 7 0.000001320 -0.000000435 0.000000740 8 7 -0.000000245 0.000000231 -0.000000254 9 7 -0.000000428 -0.000002106 -0.000001074 10 6 0.000000894 -0.000000589 0.000000026 11 6 0.000000808 -0.000000324 0.000000369 12 6 0.000000576 0.000000384 0.000000343 13 6 -0.000000176 0.000000124 0.000000112 14 6 -0.000000089 0.000000894 0.000000078 15 6 -0.000000701 0.000000756 -0.000000080 16 6 0.000000151 0.000000220 0.000000114 17 6 -0.000000009 0.000000150 -0.000000008 18 6 -0.000000257 -0.000000105 0.000000099 19 6 -0.000000486 -0.000001734 -0.000001011 20 6 -0.000000240 -0.000000500 -0.000000458 21 6 -0.000000086 -0.000000701 -0.000000286 22 6 -0.000000252 -0.000001069 -0.000000515 23 6 -0.000000270 -0.000001370 -0.000000734 24 6 -0.000000455 -0.000001169 -0.000000755 25 6 -0.000000514 -0.000000694 -0.000000554 26 6 0.000000106 0.000000571 0.000000169 27 6 -0.000000216 0.000000386 0.000000111 28 6 -0.000000312 0.000000655 0.000000096 29 6 0.000000053 0.000000919 0.000000383 30 6 0.000000112 0.000001136 0.000000565 31 6 0.000000196 0.000000890 0.000000406 32 1 0.000000924 -0.000001161 0.000000192 33 1 0.000000866 0.000000267 0.000000631 34 1 -0.000000182 -0.000000156 -0.000000090 35 1 0.000000041 0.000000934 0.000000387 36 1 -0.000000077 0.000000251 0.000000057 37 1 0.000000054 -0.000000529 -0.000000163 38 1 -0.000000075 -0.000001239 -0.000000528 39 1 -0.000000635 -0.000001311 -0.000000938 40 1 -0.000000493 -0.000000609 -0.000000581 41 1 -0.000000293 0.000000078 -0.000000151 42 1 -0.000000046 0.000001106 0.000000387 43 1 0.000000281 0.000001428 0.000000731 44 1 0.000000620 0.000000454 0.000000621 45 1 0.000000502 0.000000018 0.000000326 46 1 -0.000000719 0.000000560 -0.000000241 47 1 -0.000000727 0.000001058 -0.000000073 48 1 -0.000000633 0.000001023 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002106 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000056 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 86 DE= -8.19D-12 DEPred=-3.23D-11 R= 2.53D-01 Trust test= 2.53D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00212 0.00266 0.00301 0.00426 0.00584 Eigenvalues --- 0.00848 0.01001 0.01325 0.01591 0.01651 Eigenvalues --- 0.01827 0.01930 0.02048 0.02124 0.02126 Eigenvalues --- 0.02177 0.02188 0.02217 0.02224 0.02234 Eigenvalues --- 0.02237 0.02241 0.02260 0.02264 0.02278 Eigenvalues --- 0.02295 0.02300 0.02307 0.02362 0.02471 Eigenvalues --- 0.02515 0.02667 0.02788 0.03262 0.04352 Eigenvalues --- 0.04712 0.04986 0.05177 0.05470 0.05532 Eigenvalues --- 0.05613 0.05992 0.06738 0.06888 0.07321 Eigenvalues --- 0.07457 0.08404 0.08553 0.09555 0.12750 Eigenvalues --- 0.14952 0.15401 0.15853 0.15963 0.15994 Eigenvalues --- 0.15997 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16022 0.16067 0.16277 0.17344 0.17535 Eigenvalues --- 0.18808 0.19400 0.21216 0.22001 0.22024 Eigenvalues --- 0.22499 0.23038 0.23324 0.23429 0.23747 Eigenvalues --- 0.24108 0.24571 0.24882 0.24992 0.24999 Eigenvalues --- 0.25144 0.25575 0.25790 0.25966 0.27156 Eigenvalues --- 0.28819 0.29506 0.30142 0.30291 0.31648 Eigenvalues --- 0.32769 0.33439 0.34105 0.34581 0.34656 Eigenvalues --- 0.34728 0.34868 0.34968 0.35164 0.35513 Eigenvalues --- 0.35535 0.35571 0.35597 0.35610 0.35689 Eigenvalues --- 0.35861 0.36025 0.36040 0.36304 0.36496 Eigenvalues --- 0.38283 0.40536 0.40712 0.42301 0.42770 Eigenvalues --- 0.43359 0.43814 0.45993 0.46128 0.46715 Eigenvalues --- 0.47086 0.47282 0.47447 0.47762 0.48112 Eigenvalues --- 0.48601 0.48804 0.49966 0.51255 0.51879 Eigenvalues --- 0.52882 0.53247 0.54038 0.56089 0.60073 Eigenvalues --- 0.64441 0.66992 1.30543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-6.08495523D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.60280 0.39720 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 -0.00000 0.00000 1.84678 R7 2.55584 -0.00000 -0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 0.00000 -0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 -0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 -0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 -0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 -0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 -0.00000 -0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 -0.00000 -0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 0.00000 -0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 0.00000 0.00000 -0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 -0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 0.00000 -0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 -0.00000 -0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 0.00000 -0.00000 0.00000 0.00000 2.11318 A5 2.25997 -0.00000 0.00000 -0.00000 -0.00000 2.25997 A6 1.79151 0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 -0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 -0.00000 -0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 -0.00000 -0.00000 0.00000 -0.00000 1.92917 A13 2.14576 0.00000 0.00000 -0.00000 0.00000 2.14576 A14 2.20821 -0.00000 -0.00000 0.00000 -0.00000 2.20821 A15 1.96770 -0.00000 -0.00000 0.00000 0.00000 1.96770 A16 1.89735 0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 0.00000 -0.00000 0.00000 0.00000 1.85714 A18 1.92679 0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 -0.00000 -0.00000 0.00000 -0.00000 1.91597 A20 1.89647 -0.00000 -0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 -0.00000 0.00000 0.00000 1.91525 A22 1.92452 -0.00000 0.00000 -0.00000 0.00000 1.92452 A23 1.86985 0.00000 -0.00000 -0.00000 -0.00000 1.86985 A24 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A25 1.91406 -0.00000 -0.00000 -0.00000 -0.00000 1.91406 A26 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92793 A27 1.94766 -0.00000 0.00000 0.00000 0.00000 1.94766 A28 1.93272 0.00000 0.00000 0.00000 0.00000 1.93272 A29 1.88246 0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 -0.00000 -0.00000 1.90809 A31 1.90145 0.00000 -0.00000 -0.00000 -0.00000 1.90145 A32 1.89020 -0.00000 -0.00000 -0.00000 -0.00000 1.89019 A33 1.92382 -0.00000 -0.00000 -0.00000 -0.00000 1.92382 A34 1.92587 -0.00000 0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.215394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978056 7.926409 6.673587 2 9 0 -1.989414 10.819167 2.821710 3 9 0 2.367572 9.376283 -0.054892 4 8 0 1.084482 8.418440 4.469834 5 7 0 1.125874 11.197407 5.089304 6 7 0 2.143104 10.918409 5.935854 7 7 0 2.702428 12.622705 4.566924 8 7 0 -0.492323 7.381531 6.489978 9 7 0 3.769272 4.254734 11.990183 10 6 0 3.060289 11.796366 5.583931 11 6 0 1.480550 12.212791 4.284068 12 6 0 -0.101830 10.427944 5.115859 13 6 0 -0.055092 9.191358 4.179646 14 6 0 -1.351172 8.339219 4.373844 15 6 0 -1.368880 7.117870 3.443961 16 6 0 -1.478313 7.879553 5.803319 17 6 0 -2.193846 7.228688 8.034135 18 6 0 -0.874524 7.012764 7.765487 19 6 0 2.985383 4.722552 11.278679 20 6 0 0.121029 6.429869 8.682282 21 6 0 -0.114491 6.371356 10.060184 22 6 0 0.818185 5.810048 10.914168 23 6 0 2.013892 5.301907 10.397292 24 6 0 2.264452 5.361993 9.023827 25 6 0 1.322526 5.922477 8.178019 26 6 0 0.069755 9.649393 2.729937 27 6 0 1.178922 9.295018 1.966152 28 6 0 1.283337 9.734474 0.658319 29 6 0 0.320492 10.524937 0.057868 30 6 0 -0.791305 10.885720 0.808378 31 6 0 -0.893041 10.445741 2.114685 32 1 0 4.018743 11.847720 6.081341 33 1 0 0.825712 12.618017 3.526316 34 1 0 0.912955 7.973626 5.322935 35 1 0 -2.207703 8.974700 4.140636 36 1 0 -2.744113 7.002897 8.934744 37 1 0 -1.027605 6.782093 10.475281 38 1 0 0.628826 5.770793 11.980413 39 1 0 3.191757 4.967854 8.624694 40 1 0 1.511324 5.963707 7.112579 41 1 0 1.953979 8.677618 2.398860 42 1 0 0.440837 10.847482 -0.969071 43 1 0 -1.579812 11.502656 0.394570 44 1 0 -0.929713 11.081080 4.841290 45 1 0 -0.240081 10.104669 6.146836 46 1 0 -0.486705 6.499197 3.616868 47 1 0 -2.259821 6.513975 3.627445 48 1 0 -1.377198 7.427804 2.397706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917563 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647885 4.234222 4.799681 0.000000 5 N 5.481936 3.871702 5.596523 2.847476 0.000000 6 N 5.976838 5.175466 6.190119 3.085408 1.352495 7 N 7.665581 5.320893 5.657965 4.505888 2.188579 8 N 2.551367 5.245456 7.415751 2.764502 4.375084 9 N 9.342046 12.661561 13.163543 9.005564 10.139545 10 C 7.254346 5.838175 6.175191 4.068834 2.084555 11 C 6.630388 4.015138 5.259198 3.819487 1.343580 12 C 4.117872 2.996523 5.825857 2.421320 1.449150 13 C 4.045190 2.869731 4.882091 1.407210 2.499279 14 C 2.847101 2.994430 5.875225 2.438831 3.849270 15 C 3.697792 3.804189 5.594951 2.960217 5.057032 16 C 1.734587 4.218121 7.165869 2.938792 4.277823 17 C 1.718397 6.332670 9.531583 4.986700 5.953428 18 C 2.540047 6.338188 8.789525 4.083498 5.354885 19 C 8.187440 11.551521 12.267385 7.977053 9.148217 20 C 3.984823 7.620119 9.490338 4.756823 6.053810 21 C 4.699705 8.700222 10.839972 6.072899 7.038389 22 C 6.072311 9.922790 11.637823 6.957302 7.940236 23 C 6.758219 10.190979 11.223804 6.761015 7.982495 24 C 6.291561 9.292060 9.927150 5.610084 7.129438 25 C 4.977355 7.977253 8.988978 4.476285 6.115858 26 C 5.273538 2.370014 3.620750 2.360542 3.013030 27 C 6.427558 3.618475 2.346085 2.654380 3.657319 28 C 7.590258 4.070346 1.346305 4.037219 4.668897 29 C 7.835848 3.614009 2.350033 4.948379 5.139671 30 C 6.923878 2.343800 3.605848 4.797116 4.700964 31 C 5.610518 1.356969 4.059853 3.683378 3.672789 32 H 8.042551 6.912385 6.818191 4.792369 3.126616 33 H 6.810665 3.414274 5.070624 4.312035 2.133346 34 H 4.119036 4.772523 5.744944 0.977273 3.239241 35 H 2.847490 2.277998 6.220681 3.355037 4.117419 36 H 2.453657 7.245873 10.610177 6.049571 6.881724 37 H 4.423414 8.706331 11.364049 6.572970 7.289802 38 H 6.768949 10.780682 12.683508 7.976619 8.785361 39 H 7.115227 9.734322 9.769788 5.797414 7.454809 40 H 4.919294 7.364932 7.984453 3.632080 5.624396 41 H 6.569823 4.507258 2.584588 2.261003 3.778039 42 H 8.867453 4.502992 2.590841 5.991345 6.107016 43 H 7.360074 2.554592 4.506142 5.763561 5.427195 44 H 4.183894 2.295707 6.144186 3.359258 2.073761 45 H 3.538190 3.824544 6.766967 2.722163 2.044085 46 H 4.193721 4.642472 5.468670 2.622913 5.180893 47 H 3.433630 4.388280 6.570022 3.939666 5.961082 48 H 4.592876 3.472164 4.882122 3.366740 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445451 6.432300 0.000000 9 N 9.148983 11.236808 7.628257 0.000000 10 C 1.317531 1.358383 5.738706 9.920631 0.000000 11 C 2.200636 1.319478 5.665628 11.311637 2.087733 12 C 2.439810 3.603078 3.364717 10.017498 3.477164 13 C 3.301369 4.419055 2.967200 10.000025 4.296939 14 C 4.615415 5.900610 2.476451 10.045426 5.733861 15 C 5.743488 6.938285 3.180580 10.374780 6.788618 16 C 4.729363 6.442419 1.300655 8.885592 5.999039 17 C 6.068440 8.067867 2.302816 7.749419 7.380591 18 C 5.263811 7.382197 1.381663 6.857085 6.566947 19 C 8.224589 10.370156 6.488163 1.157400 9.081553 20 C 5.637255 7.870897 2.467399 5.383595 6.858449 21 C 6.540835 8.785801 3.729555 4.825826 7.716657 22 C 7.254955 9.500009 4.874469 3.505099 8.323127 23 C 7.173996 9.384101 5.086556 2.591376 8.151158 24 C 6.357992 8.530753 4.254260 3.505678 7.339441 25 C 5.537146 7.735451 2.876108 4.827062 6.652194 26 C 4.023317 4.375623 4.426854 11.337589 4.658119 27 C 4.395859 4.489832 5.188400 11.515015 4.783786 28 C 5.476611 5.062893 6.534337 12.830376 5.627665 29 C 6.166640 5.514149 7.205117 13.913650 6.297650 30 C 5.907863 5.417560 6.682014 13.776851 6.202417 31 C 4.903358 4.866215 5.356598 12.553533 5.430348 32 H 2.098286 2.150987 6.361096 9.624452 1.081058 33 H 3.229561 2.145914 6.159651 12.257491 3.146780 34 H 3.249721 5.038621 1.920253 8.151128 4.392323 35 H 5.092183 6.131806 3.316643 10.936987 6.147897 36 H 6.943303 8.962416 3.345266 7.701447 8.239925 37 H 6.911505 9.106842 4.065525 5.629609 8.110432 38 H 8.082554 10.305743 5.830637 3.487252 9.117813 39 H 6.613519 8.677654 4.894415 3.488349 7.476101 40 H 5.131559 7.227817 2.532284 5.640029 6.225429 41 H 4.191328 4.563374 4.939785 10.716840 4.592949 42 H 7.112013 6.238065 8.277742 14.915933 7.120657 43 H 6.701289 6.082814 7.437762 14.683437 6.967516 44 H 3.265997 3.955292 4.073836 10.944684 4.121077 45 H 2.527104 4.182701 2.756239 9.189197 3.751152 46 H 5.641190 6.969256 3.005545 9.657295 6.671619 47 H 6.641802 7.926104 3.474305 10.554123 7.748230 48 H 6.090594 6.952399 4.187103 11.338877 6.994831 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390894 1.551717 0.000000 14 C 4.799090 2.544447 1.563226 0.000000 15 C 5.897733 3.918833 2.562542 1.535152 0.000000 16 C 5.462596 2.976845 2.526402 1.506936 2.481674 17 C 7.239163 4.809169 4.825291 3.916773 4.665035 18 C 6.686325 4.391019 4.275044 3.672863 4.350980 19 C 10.358223 8.947778 8.922499 8.919794 9.277929 20 C 7.391534 5.362242 5.284938 4.937168 5.489370 21 C 8.368395 6.395499 6.522014 6.142990 6.775337 22 C 9.240783 7.469389 7.586149 7.340208 7.892886 23 C 9.242093 7.658072 7.620213 7.538623 7.942901 24 C 8.367392 6.821683 6.596242 6.599920 6.886153 25 C 7.399722 5.630706 5.345129 5.240329 5.575297 26 C 3.313107 2.515593 1.525463 2.537325 2.998017 27 C 3.738598 3.583923 2.536354 3.621037 3.662675 28 C 4.396248 4.719031 3.806062 4.763664 4.651954 29 C 4.696313 5.076519 4.348397 5.118542 5.091926 30 C 4.359228 4.386267 3.844259 4.417088 4.634284 31 C 3.669145 3.103769 2.557283 3.122678 3.614985 32 H 3.131435 4.463971 5.221957 6.637854 7.638962 33 H 1.080374 2.860665 3.597868 4.874961 5.922385 34 H 4.401356 2.663897 1.930569 2.482076 3.077277 35 H 4.910094 2.738189 2.163838 1.091726 2.153322 36 H 8.162081 5.770311 5.884824 4.952560 5.661553 37 H 8.608975 6.547724 6.810680 6.305305 7.047601 38 H 10.072661 8.327365 8.545172 8.269044 8.869975 39 H 8.617330 7.278202 6.938189 7.076301 7.229245 40 H 6.859481 5.149619 4.633950 4.619266 4.804835 41 H 4.034301 3.830415 2.733403 3.865113 3.816601 42 H 5.526350 6.123470 5.431204 6.168421 6.054744 43 H 4.999830 5.062609 4.689741 5.088638 5.345056 44 H 2.720412 1.089663 2.184899 2.813171 4.225213 45 H 3.297674 1.089281 2.176740 2.737670 4.183383 46 H 6.079507 4.222577 2.784014 2.169331 1.091277 47 H 6.848214 4.710781 3.511998 2.171237 1.091848 48 H 5.883977 4.244498 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717581 3.027145 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451991 2.418992 23 C 6.320154 5.196350 4.265721 1.433977 2.792219 24 C 5.542388 4.933605 3.763194 2.452139 2.418940 25 C 4.161015 3.753900 2.487154 3.717392 1.398328 26 C 3.869693 6.254456 5.761965 10.288617 6.767450 27 C 4.877324 7.243321 6.561830 10.530617 7.377982 28 C 6.126864 8.530676 7.910494 11.866270 8.755304 29 C 6.576015 8.989327 8.553995 12.910303 9.549340 30 C 5.870133 8.219037 7.962920 12.723020 9.093148 31 C 4.531433 6.861590 6.611902 11.479366 7.764592 32 H 6.785372 7.984054 7.082176 8.879649 7.163112 33 H 5.739889 7.647420 7.230508 11.273938 8.085403 34 H 2.440857 4.190197 3.175595 7.094739 3.780945 35 H 2.120347 4.267093 4.331986 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597054 2.932770 37 H 4.820248 2.742036 2.723899 4.581619 2.158303 38 H 6.858819 5.066167 4.644152 2.672938 3.401457 39 H 6.184473 5.870678 4.631904 2.673275 3.401496 40 H 3.784516 4.022155 2.686835 4.590174 2.148067 41 H 4.899784 7.145640 6.290696 9.775353 6.920511 42 H 7.639176 10.054598 9.629525 13.928275 10.619143 43 H 6.510895 8.775352 8.659503 13.611563 9.864695 44 H 3.387659 5.160737 5.010506 9.858946 6.122993 45 H 2.569507 3.956054 3.547172 8.105961 4.479179 46 H 2.769338 4.791527 4.198237 8.597395 5.102211 47 H 2.685141 4.464760 4.392178 9.447896 5.588103 48 H 3.436932 5.698762 5.407219 10.257786 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031936 9.070962 9.025998 7.925373 6.718701 27 C 8.702532 9.609482 9.366228 8.152167 7.069791 28 C 10.082636 10.990902 10.725155 9.490147 8.430821 29 C 10.839178 11.846397 11.706892 10.527269 9.387415 30 C 10.316660 11.422780 11.445321 10.360638 9.133109 31 C 8.963130 10.092019 10.174029 9.140596 7.882428 32 H 7.931291 8.369783 8.092869 7.334876 6.839163 33 H 9.088245 10.046336 10.106807 9.216425 8.167951 34 H 5.105335 5.995993 5.839455 4.726919 3.539275 35 H 6.797057 8.065467 8.393867 7.543034 6.170822 36 H 2.929226 4.246289 5.260325 5.271263 4.275218 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868129 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263976 9.056680 8.681816 7.414846 6.433367 42 H 11.915895 12.912378 12.744493 11.544443 10.426040 43 H 11.040901 12.199103 12.305220 11.267217 10.007200 44 H 7.076930 8.229141 8.540070 7.772017 6.543510 45 H 5.409962 6.503164 6.798036 6.086274 4.904914 46 H 6.455324 7.445015 7.325342 6.172301 4.940650 47 H 6.782544 7.941408 8.097194 7.135618 5.821581 48 H 7.837352 8.942425 8.944960 7.838027 6.554887 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626638 5.613880 6.430973 7.190900 7.201816 33 H 3.165189 3.687980 4.092633 4.082446 3.605938 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762625 4.037352 4.989103 5.046187 4.094158 36 H 7.308996 8.318972 9.601097 10.029731 9.215617 37 H 8.331624 9.142693 10.508556 11.151177 10.504504 38 H 10.046263 10.630531 12.013699 12.839160 12.369059 39 H 8.149348 8.192194 9.477651 10.607349 10.582095 40 H 5.905079 6.139531 7.478512 8.484801 8.322937 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739795 3.987829 4.920181 4.975283 4.040013 45 H 3.460993 4.488566 5.708035 6.129144 5.423378 46 H 3.319643 3.649081 4.727904 5.433657 5.217469 47 H 4.007903 4.724304 5.633941 5.957157 5.405168 48 H 2.671985 3.194757 3.927422 4.236653 3.850509 31 32 33 34 35 31 C 0.000000 32 H 6.467265 0.000000 33 H 3.108955 4.161364 0.000000 34 H 4.434619 5.022918 4.980545 0.000000 35 H 2.827857 7.126654 4.780456 3.484033 0.000000 36 H 7.860842 8.794909 8.574632 5.230834 5.211450 37 H 9.129074 8.392431 9.261798 5.633134 6.806459 38 H 11.022876 9.122479 10.880947 7.018206 8.931574 39 H 9.437851 7.381402 9.492978 5.012905 8.081817 40 H 7.130817 6.478596 7.590204 2.756927 5.632911 41 H 3.363411 5.279532 4.250987 3.182695 4.521243 42 H 3.383811 7.969328 4.846796 6.933346 6.052370 43 H 2.132492 7.987631 4.103463 6.554138 4.562655 44 H 2.799889 5.158748 2.678219 3.644678 2.561447 45 H 4.098894 4.602184 3.784172 2.559229 3.028730 46 H 4.242272 7.414808 6.258642 2.653988 3.060111 47 H 4.428918 8.595976 6.840327 3.882238 2.514209 48 H 3.069601 7.888029 5.750207 3.754955 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316982 0.000000 38 H 4.708598 2.455995 0.000000 39 H 6.282681 4.951682 4.298159 0.000000 40 H 4.744359 4.292282 4.950941 2.470237 0.000000 41 H 8.221590 8.815409 10.100090 7.352241 5.457143 42 H 11.091000 12.233434 13.910329 11.583519 9.503172 43 H 9.723066 11.144926 13.113508 11.541510 9.239412 44 H 6.056400 7.087504 9.033010 8.286869 6.107775 45 H 4.864524 5.513179 7.319023 6.656137 4.598657 46 H 5.799086 6.885523 8.468994 6.399564 4.061880 47 H 5.351729 6.962981 8.869536 7.555309 5.164348 48 H 6.691926 8.110880 9.929657 8.105683 5.719893 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478590 5.974385 4.513721 0.000000 45 H 4.571400 7.186902 6.069417 1.770147 0.000000 46 H 3.490846 6.387390 6.050842 4.763309 4.411461 47 H 4.893556 6.870284 5.983380 4.909282 4.829054 48 H 3.557918 5.131728 4.545110 4.417891 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724516 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4532429406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000014 -0.000015 0.000015 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3510 3340. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2604 447. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000029 0.000000731 0.000000223 2 9 0.000000369 0.000001094 0.000000642 3 9 -0.000000362 0.000000417 -0.000000073 4 8 -0.000000147 -0.000000082 -0.000000042 5 7 0.000000679 -0.000000038 0.000000238 6 7 0.000000679 -0.000000492 0.000000347 7 7 0.000000987 -0.000000512 0.000000370 8 7 -0.000000247 -0.000000004 -0.000000107 9 7 -0.000000549 -0.000002059 -0.000001189 10 6 0.000000963 -0.000000878 0.000000325 11 6 0.000000877 -0.000000092 0.000000609 12 6 0.000000443 0.000000024 0.000000347 13 6 0.000000050 0.000000512 0.000000133 14 6 -0.000000165 0.000000553 0.000000181 15 6 -0.000000569 0.000000832 -0.000000071 16 6 -0.000000128 0.000000473 0.000000120 17 6 -0.000000088 0.000000254 0.000000047 18 6 -0.000000119 -0.000000046 -0.000000209 19 6 -0.000000269 -0.000001842 -0.000000813 20 6 -0.000000219 -0.000000525 -0.000000332 21 6 -0.000000083 -0.000000684 -0.000000363 22 6 -0.000000153 -0.000001087 -0.000000547 23 6 -0.000000463 -0.000001275 -0.000000771 24 6 -0.000000533 -0.000001136 -0.000000832 25 6 -0.000000418 -0.000000779 -0.000000543 26 6 -0.000000005 0.000000518 0.000000253 27 6 -0.000000148 0.000000378 0.000000045 28 6 -0.000000185 0.000000571 0.000000156 29 6 -0.000000021 0.000000972 0.000000323 30 6 0.000000171 0.000001123 0.000000521 31 6 0.000000152 0.000000920 0.000000533 32 1 0.000001011 -0.000001099 0.000000199 33 1 0.000000944 0.000000205 0.000000684 34 1 -0.000000130 -0.000000117 -0.000000172 35 1 -0.000000052 0.000000945 0.000000349 36 1 -0.000000040 0.000000226 0.000000075 37 1 0.000000050 -0.000000479 -0.000000152 38 1 -0.000000048 -0.000001216 -0.000000510 39 1 -0.000000635 -0.000001374 -0.000000931 40 1 -0.000000536 -0.000000623 -0.000000579 41 1 -0.000000284 0.000000110 -0.000000152 42 1 -0.000000056 0.000001104 0.000000406 43 1 0.000000266 0.000001416 0.000000720 44 1 0.000000662 0.000000473 0.000000589 45 1 0.000000546 0.000000014 0.000000322 46 1 -0.000000781 0.000000556 -0.000000283 47 1 -0.000000762 0.000001021 -0.000000077 48 1 -0.000000623 0.000000998 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000036 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 87 DE= 0.00D+00 DEPred=-2.22D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 9.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00235 0.00281 0.00305 0.00426 0.00580 Eigenvalues --- 0.00846 0.01006 0.01315 0.01594 0.01650 Eigenvalues --- 0.01827 0.01930 0.02056 0.02123 0.02126 Eigenvalues --- 0.02177 0.02188 0.02216 0.02224 0.02233 Eigenvalues --- 0.02238 0.02241 0.02261 0.02264 0.02278 Eigenvalues --- 0.02295 0.02300 0.02311 0.02362 0.02480 Eigenvalues --- 0.02514 0.02668 0.02786 0.03258 0.04357 Eigenvalues --- 0.04707 0.04960 0.05178 0.05463 0.05530 Eigenvalues --- 0.05613 0.05997 0.06739 0.06861 0.07273 Eigenvalues --- 0.07361 0.08390 0.08558 0.09553 0.12738 Eigenvalues --- 0.14920 0.15394 0.15850 0.15963 0.15991 Eigenvalues --- 0.15994 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16022 0.16068 0.16277 0.17342 0.17499 Eigenvalues --- 0.18804 0.19398 0.21240 0.22020 0.22045 Eigenvalues --- 0.22585 0.23042 0.23273 0.23445 0.23742 Eigenvalues --- 0.24107 0.24573 0.24881 0.24990 0.25000 Eigenvalues --- 0.25158 0.25554 0.25790 0.25959 0.27054 Eigenvalues --- 0.28798 0.29511 0.30138 0.30274 0.31599 Eigenvalues --- 0.32746 0.33408 0.34088 0.34577 0.34649 Eigenvalues --- 0.34724 0.34854 0.34964 0.35161 0.35512 Eigenvalues --- 0.35535 0.35570 0.35596 0.35610 0.35692 Eigenvalues --- 0.35859 0.36020 0.36028 0.36289 0.36492 Eigenvalues --- 0.38284 0.40504 0.40761 0.42295 0.42762 Eigenvalues --- 0.43332 0.43741 0.45932 0.46126 0.46712 Eigenvalues --- 0.47096 0.47278 0.47442 0.47757 0.48142 Eigenvalues --- 0.48599 0.48771 0.49947 0.51268 0.51881 Eigenvalues --- 0.52875 0.53264 0.54039 0.56051 0.60064 Eigenvalues --- 0.64336 0.66955 1.30518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.90695373D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34564862D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 -0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 -0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 -0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 -0.00000 0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 -0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 0.00000 0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 -0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 -0.00000 0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 0.00000 0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 -0.00000 0.00000 0.00000 0.00000 1.86985 A24 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A25 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A26 1.92793 0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 0.00000 0.00000 -0.00000 -0.00000 1.94766 A28 1.93272 -0.00000 0.00000 -0.00000 -0.00000 1.93272 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90145 -0.00000 0.00000 0.00000 0.00000 1.90145 A32 1.89019 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92382 0.00000 0.00000 0.00000 0.00000 1.92382 A34 1.92587 0.00000 0.00000 0.00000 0.00000 1.92587 A35 1.93359 0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A37 1.89557 -0.00000 0.00000 -0.00000 -0.00000 1.89557 A38 1.88809 -0.00000 0.00000 -0.00000 -0.00000 1.88809 A39 1.98330 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00061 D121 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.125851D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978046 7.926438 6.673597 2 9 0 -1.989422 10.819152 2.821699 3 9 0 2.367584 9.376293 -0.054884 4 8 0 1.084486 8.418455 4.469842 5 7 0 1.125859 11.197420 5.089306 6 7 0 2.143079 10.918436 5.935873 7 7 0 2.702417 12.622713 4.566925 8 7 0 -0.492322 7.381526 6.489976 9 7 0 3.769265 4.254697 11.990167 10 6 0 3.060267 11.796389 5.583949 11 6 0 1.480543 12.212794 4.284060 12 6 0 -0.101842 10.427952 5.115856 13 6 0 -0.055093 9.191363 4.179647 14 6 0 -1.351167 8.339215 4.373843 15 6 0 -1.368861 7.117861 3.443966 16 6 0 -1.478310 7.879556 5.803320 17 6 0 -2.193837 7.228715 8.034144 18 6 0 -0.874520 7.012772 7.765490 19 6 0 2.985378 4.722523 11.278666 20 6 0 0.121032 6.429868 8.682280 21 6 0 -0.114472 6.371383 10.060187 22 6 0 0.818202 5.810066 10.914167 23 6 0 2.013890 5.301888 10.397283 24 6 0 2.264433 5.361946 9.023814 25 6 0 1.322510 5.922440 8.178010 26 6 0 0.069755 9.649394 2.729937 27 6 0 1.178928 9.295025 1.966157 28 6 0 1.283344 9.734478 0.658323 29 6 0 0.320495 10.524931 0.057866 30 6 0 -0.791308 10.885709 0.808371 31 6 0 -0.893044 10.445733 2.114679 32 1 0 4.018714 11.847752 6.081370 33 1 0 0.825714 12.618008 3.526294 34 1 0 0.912957 7.973635 5.322940 35 1 0 -2.207702 8.974688 4.140628 36 1 0 -2.744101 7.002935 8.934758 37 1 0 -1.027571 6.782150 10.475289 38 1 0 0.628856 5.770832 11.980415 39 1 0 3.191724 4.967779 8.624675 40 1 0 1.511294 5.963650 7.112567 41 1 0 1.953988 8.677633 2.398870 42 1 0 0.440841 10.847474 -0.969074 43 1 0 -1.579817 11.502637 0.394558 44 1 0 -0.929727 11.081083 4.841281 45 1 0 -0.240096 10.104679 6.146833 46 1 0 -0.486683 6.499195 3.616882 47 1 0 -2.259799 6.513961 3.627448 48 1 0 -1.377175 7.427790 2.397710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917550 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647879 4.234222 4.799682 0.000000 5 N 5.481911 3.871706 5.596524 2.847472 0.000000 6 N 5.976806 5.175470 6.190135 3.085412 1.352495 7 N 7.665555 5.320902 5.657957 4.505876 2.188579 8 N 2.551367 5.245459 7.415750 2.764504 4.375092 9 N 9.342045 12.661570 13.163537 9.005565 10.139570 10 C 7.254315 5.838183 6.175202 4.068831 2.084555 11 C 6.630366 4.015146 5.259184 3.819475 1.343580 12 C 4.117849 2.996523 5.825857 2.421319 1.449150 13 C 4.045180 2.869730 4.882091 1.407210 2.499278 14 C 2.847102 2.994430 5.875225 2.438832 3.849270 15 C 3.697809 3.804191 5.594952 2.960216 5.057032 16 C 1.734586 4.218118 7.165869 2.938792 4.277819 17 C 1.718397 6.332662 9.531581 4.986695 5.953409 18 C 2.540047 6.338186 8.789523 4.083496 5.354881 19 C 8.187439 11.551529 12.267380 7.977054 9.148239 20 C 3.984823 7.620121 9.490335 4.756822 6.053816 21 C 4.699706 8.700218 10.839960 6.072887 7.038374 22 C 6.072311 9.922789 11.637811 6.957293 7.940229 23 C 6.758219 10.190985 11.223799 6.761015 7.982513 24 C 6.291559 9.292072 9.927153 5.610095 7.129477 25 C 4.977353 7.977264 8.988983 4.476299 6.115895 26 C 5.273531 2.370014 3.620750 2.360542 3.013032 27 C 6.427555 3.618475 2.346085 2.654381 3.657320 28 C 7.590256 4.070346 1.346305 4.037220 4.668899 29 C 7.835844 3.614009 2.350033 4.948380 5.139674 30 C 6.923871 2.343800 3.605848 4.797116 4.700968 31 C 5.610509 1.356969 4.059853 3.683378 3.672793 32 H 8.042518 6.912393 6.818208 4.792369 3.126617 33 H 6.810649 3.414283 5.070593 4.312018 2.133346 34 H 4.119031 4.772523 5.744944 0.977272 3.239244 35 H 2.847489 2.277997 6.220679 3.355038 4.117422 36 H 2.453658 7.245864 10.610175 6.049565 6.881700 37 H 4.423416 8.706319 11.364031 6.572949 7.289765 38 H 6.768951 10.780677 12.683491 7.976604 8.785343 39 H 7.115225 9.734340 9.769798 5.797435 7.454868 40 H 4.919290 7.364949 7.984467 3.632110 5.624455 41 H 6.569822 4.507258 2.584588 2.261003 3.778038 42 H 8.867450 4.502992 2.590840 5.991345 6.107019 43 H 7.360066 2.554592 4.506142 5.763561 5.427200 44 H 4.183871 2.295707 6.144185 3.359257 2.073762 45 H 3.538162 3.824543 6.766967 2.722163 2.044084 46 H 4.193736 4.642475 5.468674 2.622912 5.180892 47 H 3.433656 4.388281 6.570022 3.939665 5.961082 48 H 4.592891 3.472168 4.882120 3.366738 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445458 6.432303 0.000000 9 N 9.149009 11.236831 7.628256 0.000000 10 C 1.317531 1.358384 5.738709 9.920656 0.000000 11 C 2.200636 1.319478 5.665634 11.311659 2.087734 12 C 2.439810 3.603078 3.364727 10.017520 3.477164 13 C 3.301373 4.419051 2.967204 10.000030 4.296940 14 C 4.615416 5.900609 2.476449 10.045422 5.733861 15 C 5.743491 6.938281 3.180568 10.374758 6.788617 16 C 4.729357 6.442413 1.300655 8.885591 5.999032 17 C 6.068412 8.067845 2.302816 7.749418 7.380563 18 C 5.263802 7.382190 1.381662 6.857085 6.566937 19 C 8.224612 10.370175 6.488162 1.157399 9.081574 20 C 5.637257 7.870897 2.467398 5.383594 6.858448 21 C 6.540809 8.785779 3.729553 4.825827 7.716629 22 C 7.254940 9.499995 4.874467 3.505100 8.323109 23 C 7.174014 9.384115 5.086555 2.591376 8.151173 24 C 6.358041 8.530792 4.254260 3.505677 7.339487 25 C 5.537191 7.735485 2.876109 4.827062 6.652235 26 C 4.023327 4.375621 4.426855 11.337592 4.658126 27 C 4.395872 4.489825 5.188400 11.515013 4.783794 28 C 5.476626 5.062889 6.534336 12.830374 5.627675 29 C 6.166654 5.514151 7.205117 13.913650 6.297663 30 C 5.907873 5.417567 6.682015 13.776854 6.202428 31 C 4.903367 4.866220 5.356599 12.553537 5.430357 32 H 2.098287 2.150987 6.361099 9.624479 1.081058 33 H 3.229561 2.145914 6.159657 12.257512 3.146781 34 H 3.249729 5.038616 1.920254 8.151130 4.392324 35 H 5.092186 6.131810 3.316644 10.936988 6.147900 36 H 6.943269 8.962389 3.345265 7.701446 8.239891 37 H 6.911453 9.106797 4.065521 5.629610 8.110377 38 H 8.082524 10.305715 5.830634 3.487252 9.117778 39 H 6.613595 8.677717 4.894416 3.488348 7.476176 40 H 5.131634 7.227876 2.532286 5.640030 6.225499 41 H 4.191341 4.563362 4.939785 10.716836 4.592954 42 H 7.112027 6.238068 8.277741 14.915932 7.120670 43 H 6.701299 6.082824 7.437763 14.683442 6.967528 44 H 3.265995 3.955297 4.073848 10.944708 4.121077 45 H 2.527098 4.182701 2.756252 9.189223 3.751149 46 H 5.641192 6.969248 3.005529 9.657265 6.671617 47 H 6.641803 7.926100 3.474293 10.554096 7.748229 48 H 6.090598 6.952395 4.187093 11.338854 6.994832 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390888 1.551717 0.000000 14 C 4.799089 2.544448 1.563227 0.000000 15 C 5.897728 3.918833 2.562542 1.535151 0.000000 16 C 5.462592 2.976842 2.526400 1.506936 2.481674 17 C 7.239147 4.809154 4.825284 3.916773 4.665041 18 C 6.686322 4.391018 4.275042 3.672861 4.350975 19 C 10.358243 8.947797 8.922504 8.919791 9.277908 20 C 7.391539 5.362250 5.284939 4.937166 5.489358 21 C 8.368380 6.395492 6.522006 6.142986 6.775330 22 C 9.240776 7.469388 7.586144 7.340204 7.892875 23 C 9.242108 7.658089 7.620217 7.538620 7.942882 24 C 8.367428 6.821715 6.596255 6.599918 6.886128 25 C 7.399755 5.630737 5.345143 5.240328 5.575274 26 C 3.313101 2.515593 1.525463 2.537325 2.998018 27 C 3.738586 3.583923 2.536354 3.621037 3.662675 28 C 4.396238 4.719031 3.806062 4.763664 4.651955 29 C 4.696308 5.076519 4.348396 5.118542 5.091928 30 C 4.359229 4.386266 3.844258 4.417088 4.634286 31 C 3.669146 3.103768 2.557283 3.122677 3.614987 32 H 3.131436 4.463971 5.221959 6.637854 7.638962 33 H 1.080374 2.860667 3.597859 4.874959 5.922377 34 H 4.401351 2.663902 1.930570 2.482074 3.077269 35 H 4.910098 2.738192 2.163839 1.091726 2.153322 36 H 8.162061 5.770293 5.884816 4.952560 5.661562 37 H 8.608940 6.547699 6.810663 6.305300 7.047601 38 H 10.072642 8.327356 8.545163 8.269040 8.869967 39 H 8.617385 7.278247 6.938210 7.076300 7.229214 40 H 6.859533 5.149666 4.633975 4.619265 4.804803 41 H 4.034285 3.830414 2.733403 3.865113 3.816601 42 H 5.526346 6.123469 5.431204 6.168421 6.054746 43 H 4.999836 5.062609 4.689741 5.088637 5.345058 44 H 2.720418 1.089663 2.184900 2.813174 4.225216 45 H 3.297677 1.089281 2.176740 2.737670 4.183382 46 H 6.079499 4.222577 2.784015 2.169331 1.091277 47 H 6.848211 4.710781 3.511999 2.171237 1.091848 48 H 5.883972 4.244498 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717579 3.027148 2.500937 3.716518 1.399110 22 C 5.973066 4.402213 3.771734 2.451991 2.418991 23 C 6.320153 5.196350 4.265720 1.433977 2.792218 24 C 5.542388 4.933603 3.763193 2.452139 2.418940 25 C 4.161015 3.753897 2.487154 3.717392 1.398328 26 C 3.869692 6.254451 5.761963 10.288619 6.767449 27 C 4.877324 7.243318 6.561828 10.530616 7.377980 28 C 6.126864 8.530673 7.910491 11.866267 8.755302 29 C 6.576013 8.989323 8.553993 12.910302 9.549338 30 C 5.870131 8.219033 7.962918 12.723022 9.093148 31 C 4.531431 6.861584 6.611900 11.479370 7.764593 32 H 6.785364 7.984023 7.082163 8.879671 7.163109 33 H 5.739887 7.647410 7.230508 11.273957 8.085410 34 H 2.440856 4.190192 3.175591 7.094740 3.780943 35 H 2.120347 4.267093 4.331987 9.797989 5.703132 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820245 2.742040 2.723899 4.581619 2.158302 38 H 6.858817 5.066169 4.644152 2.672938 3.401456 39 H 6.184474 5.870675 4.631904 2.673274 3.401496 40 H 3.784516 4.022151 2.686833 4.590174 2.148067 41 H 4.899784 7.145638 6.290694 9.775349 6.920508 42 H 7.639175 10.054595 9.629523 13.928274 10.619141 43 H 6.510892 8.775347 8.659501 13.611567 9.864695 44 H 3.387659 5.160725 5.010508 9.858968 6.123003 45 H 2.569503 3.956036 3.547172 8.105985 4.479190 46 H 2.769338 4.791532 4.198229 8.597366 5.102194 47 H 2.685143 4.464773 4.392174 9.447871 5.588090 48 H 3.436932 5.698769 5.407214 10.257764 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031927 9.070956 9.025999 7.925383 6.718711 27 C 8.702522 9.609472 9.366226 8.152174 7.069799 28 C 10.082625 10.990892 10.725152 9.490153 8.430828 29 C 10.839169 11.846390 11.706892 10.527275 9.387422 30 C 10.316653 11.422775 11.445323 10.360647 9.133118 31 C 8.963123 10.092014 10.174032 9.140606 7.882438 32 H 7.931256 8.369759 8.092883 7.334927 6.839206 33 H 9.088235 10.046332 10.106822 9.216456 8.167980 34 H 5.105324 5.995985 5.839456 4.726930 3.539288 35 H 6.797057 8.065467 8.393869 7.543036 6.170824 36 H 2.929230 4.246292 5.260324 5.271260 4.275214 37 H 1.083876 2.131768 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263964 9.056668 8.681812 7.414852 6.433375 42 H 11.915886 12.912370 12.744491 11.544449 10.426046 43 H 11.040896 12.199100 12.305223 11.267226 10.007208 44 H 7.076926 8.229144 8.540089 7.772050 6.543541 45 H 5.409955 6.503166 6.798057 6.086312 4.904951 46 H 6.455312 7.444998 7.325315 6.172267 4.940618 47 H 6.782542 7.941400 8.097172 7.135584 5.821549 48 H 7.837344 8.942413 8.944940 7.838001 6.554864 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626647 5.613892 6.430989 7.190917 7.201830 33 H 3.165174 3.687954 4.092607 4.082428 3.605930 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762624 4.037351 4.989101 5.046185 4.094156 36 H 7.308990 8.318968 9.601095 10.029727 9.215612 37 H 8.331608 9.142675 10.508539 11.151161 10.504491 38 H 10.046252 10.630517 12.013684 12.839148 12.369050 39 H 8.149365 8.192208 9.477663 10.607362 10.582110 40 H 5.905099 6.139549 7.478527 8.484816 8.322952 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739794 3.987828 4.920180 4.975281 4.040012 45 H 3.460993 4.488566 5.708035 6.129144 5.423377 46 H 3.319646 3.649084 4.727909 5.433662 5.217474 47 H 4.007904 4.724304 5.633942 5.957157 5.405168 48 H 2.671985 3.194756 3.927421 4.236654 3.850512 31 32 33 34 35 31 C 0.000000 32 H 6.467276 0.000000 33 H 3.108950 4.161364 0.000000 34 H 4.434619 5.022920 4.980537 0.000000 35 H 2.827855 7.126657 4.780461 3.484033 0.000000 36 H 7.860836 8.794870 8.574620 5.230828 5.211451 37 H 9.129060 8.392368 9.261773 5.633115 6.806458 38 H 11.022868 9.122435 10.880934 7.018193 8.931574 39 H 9.437868 7.381487 9.493024 5.012924 8.081819 40 H 7.130834 6.478671 7.590247 2.756957 5.632913 41 H 3.363411 5.279542 4.250958 3.182694 4.521242 42 H 3.383811 7.969347 4.846778 6.933345 6.052368 43 H 2.132492 7.987646 4.103463 6.554138 4.562653 44 H 2.799888 5.158748 2.678228 3.644683 2.561452 45 H 4.098893 4.602179 3.784177 2.559235 3.028732 46 H 4.242275 7.414807 6.258631 2.653978 3.060111 47 H 4.428918 8.595975 6.840323 3.882232 2.514208 48 H 3.069603 7.888031 5.750199 3.754946 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316993 0.000000 38 H 4.708603 2.455996 0.000000 39 H 6.282676 4.951682 4.298159 0.000000 40 H 4.744353 4.292281 4.950942 2.470238 0.000000 41 H 8.221587 8.815390 10.100073 7.352256 5.457163 42 H 11.090997 12.233419 13.910316 11.583531 9.503185 43 H 9.723060 11.144914 13.113501 11.541525 9.239426 44 H 6.056384 7.087485 9.033005 8.286912 6.107818 45 H 4.864502 5.513152 7.319015 6.656188 4.598710 46 H 5.799094 6.885519 8.468980 6.399524 4.061839 47 H 5.351746 6.962990 8.869533 7.555267 5.164304 48 H 6.691935 8.110879 9.929648 8.105652 5.719864 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478589 5.974383 4.513720 0.000000 45 H 4.571400 7.186901 6.069416 1.770147 0.000000 46 H 3.490848 6.387395 6.050846 4.763311 4.411459 47 H 4.893555 6.870284 5.983381 4.909285 4.829054 48 H 3.557915 5.131730 4.545114 4.417895 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299191 0.0724515 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4533957581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000009 0.000012 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2916. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3516 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3097 756. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000255 0.000000684 0.000000326 2 9 0.000000377 0.000001118 0.000000649 3 9 -0.000000312 0.000000387 -0.000000084 4 8 -0.000000006 -0.000000028 -0.000000177 5 7 0.000000677 -0.000000137 0.000000626 6 7 0.000000724 -0.000000723 0.000000082 7 7 0.000001126 -0.000000432 0.000000746 8 7 -0.000000292 0.000000206 -0.000000104 9 7 -0.000000547 -0.000002034 -0.000001179 10 6 0.000000860 -0.000000630 0.000000055 11 6 0.000000896 -0.000000312 0.000000442 12 6 0.000000639 0.000000341 0.000000381 13 6 -0.000000202 0.000000128 0.000000182 14 6 -0.000000122 0.000000854 0.000000040 15 6 -0.000000669 0.000000819 -0.000000047 16 6 0.000000281 0.000000193 0.000000200 17 6 -0.000000069 0.000000173 0.000000050 18 6 -0.000000143 -0.000000054 -0.000000228 19 6 -0.000000205 -0.000001899 -0.000000756 20 6 -0.000000253 -0.000000515 -0.000000319 21 6 -0.000000148 -0.000000684 -0.000000395 22 6 -0.000000385 -0.000001026 -0.000000487 23 6 -0.000000309 -0.000001339 -0.000000832 24 6 -0.000000420 -0.000001138 -0.000000873 25 6 -0.000000525 -0.000000665 -0.000000576 26 6 0.000000066 0.000000574 0.000000219 27 6 -0.000000081 0.000000339 0.000000002 28 6 -0.000000301 0.000000649 0.000000094 29 6 0.000000018 0.000000926 0.000000389 30 6 0.000000171 0.000001119 0.000000550 31 6 0.000000054 0.000001014 0.000000383 32 1 0.000000948 -0.000001162 0.000000185 33 1 0.000000864 0.000000280 0.000000645 34 1 -0.000000233 -0.000000166 -0.000000080 35 1 0.000000012 0.000000956 0.000000361 36 1 -0.000000066 0.000000244 0.000000041 37 1 0.000000077 -0.000000574 -0.000000163 38 1 -0.000000072 -0.000001276 -0.000000469 39 1 -0.000000602 -0.000001304 -0.000000919 40 1 -0.000000489 -0.000000593 -0.000000556 41 1 -0.000000289 0.000000072 -0.000000141 42 1 -0.000000048 0.000001102 0.000000405 43 1 0.000000294 0.000001422 0.000000746 44 1 0.000000582 0.000000468 0.000000564 45 1 0.000000472 0.000000010 0.000000368 46 1 -0.000000716 0.000000546 -0.000000245 47 1 -0.000000745 0.000001046 -0.000000069 48 1 -0.000000634 0.000001020 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002034 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000085 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 88 DE= 2.27D-12 DEPred=-1.13D-11 R=-2.02D-01 Trust test=-2.02D-01 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00161 0.00245 0.00301 0.00429 0.00598 Eigenvalues --- 0.00846 0.01002 0.01339 0.01599 0.01658 Eigenvalues --- 0.01827 0.01932 0.02047 0.02125 0.02127 Eigenvalues --- 0.02177 0.02188 0.02217 0.02224 0.02234 Eigenvalues --- 0.02237 0.02243 0.02262 0.02264 0.02278 Eigenvalues --- 0.02295 0.02300 0.02307 0.02368 0.02469 Eigenvalues --- 0.02516 0.02670 0.02791 0.03263 0.04354 Eigenvalues --- 0.04722 0.05013 0.05196 0.05477 0.05538 Eigenvalues --- 0.05613 0.05990 0.06742 0.06914 0.07289 Eigenvalues --- 0.07668 0.08447 0.08553 0.09557 0.12734 Eigenvalues --- 0.15001 0.15495 0.15861 0.15965 0.15994 Eigenvalues --- 0.15999 0.16001 0.16003 0.16005 0.16013 Eigenvalues --- 0.16022 0.16070 0.16297 0.17371 0.17656 Eigenvalues --- 0.18821 0.19414 0.21230 0.22008 0.22025 Eigenvalues --- 0.22479 0.23037 0.23354 0.23496 0.23764 Eigenvalues --- 0.24107 0.24563 0.24880 0.24988 0.25000 Eigenvalues --- 0.25154 0.25606 0.25806 0.25987 0.27269 Eigenvalues --- 0.28802 0.29513 0.30184 0.30306 0.31723 Eigenvalues --- 0.32797 0.33443 0.34102 0.34592 0.34665 Eigenvalues --- 0.34731 0.34903 0.34972 0.35163 0.35512 Eigenvalues --- 0.35538 0.35569 0.35598 0.35615 0.35688 Eigenvalues --- 0.35862 0.36031 0.36051 0.36299 0.36498 Eigenvalues --- 0.38379 0.40596 0.40861 0.42247 0.42786 Eigenvalues --- 0.43356 0.43929 0.46006 0.46133 0.46708 Eigenvalues --- 0.47105 0.47279 0.47436 0.47776 0.48175 Eigenvalues --- 0.48615 0.48834 0.50138 0.51341 0.51876 Eigenvalues --- 0.52882 0.53311 0.54046 0.56105 0.60098 Eigenvalues --- 0.64591 0.67029 1.30677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.89427371D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.28124 0.71876 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 -0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 0.00000 -0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 -0.00000 0.00000 1.84678 R7 2.55584 -0.00000 -0.00000 0.00000 -0.00000 2.55584 R8 2.53900 0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 -0.00000 -0.00000 0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 -0.00000 0.00000 2.48977 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 -0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 -0.00000 0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 0.00000 2.18717 R16 2.04290 -0.00000 -0.00000 0.00000 -0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 -0.00000 0.00000 2.93232 R19 2.05916 0.00000 -0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 0.00000 2.05844 R21 2.95407 -0.00000 -0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 0.00000 -0.00000 2.06329 R28 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 -0.00000 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0.00000 1.85714 A18 1.92679 0.00000 -0.00000 0.00000 -0.00000 1.92679 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 -0.00000 -0.00000 0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 0.00000 -0.00000 0.00000 1.91525 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 0.00000 -0.00000 0.00000 -0.00000 1.86985 A24 1.91186 0.00000 -0.00000 -0.00000 -0.00000 1.91186 A25 1.91406 0.00000 -0.00000 0.00000 -0.00000 1.91406 A26 1.92793 -0.00000 0.00000 -0.00000 0.00000 1.92793 A27 1.94766 -0.00000 0.00000 0.00000 0.00000 1.94766 A28 1.93272 0.00000 0.00000 -0.00000 0.00000 1.93272 A29 1.88246 0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 0.00000 -0.00000 1.90809 A31 1.90145 0.00000 -0.00000 0.00000 -0.00000 1.90145 A32 1.89020 -0.00000 -0.00000 -0.00000 -0.00000 1.89020 A33 1.92382 -0.00000 -0.00000 0.00000 -0.00000 1.92382 A34 1.92587 -0.00000 -0.00000 0.00000 0.00000 1.92587 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 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0.00000 -0.01029 D80 3.11372 0.00000 0.00000 -0.00000 0.00000 3.11372 D81 -3.13282 -0.00000 -0.00000 -0.00000 -0.00000 -3.13282 D82 0.00086 -0.00000 -0.00000 -0.00000 -0.00000 0.00086 D83 0.00711 -0.00000 -0.00000 -0.00000 -0.00000 0.00711 D84 3.14079 0.00000 -0.00000 0.00000 -0.00000 3.14079 D85 0.00657 0.00000 0.00000 -0.00000 0.00000 0.00657 D86 3.13915 0.00000 0.00000 -0.00000 0.00000 3.13915 D87 -3.11764 0.00000 -0.00000 0.00000 -0.00000 -3.11765 D88 0.01493 -0.00000 -0.00000 0.00000 -0.00000 0.01493 D89 3.13854 -0.00000 -0.00000 0.00000 -0.00000 3.13854 D90 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D91 0.00593 -0.00000 -0.00000 0.00000 -0.00000 0.00593 D92 -3.13218 -0.00000 -0.00000 0.00000 -0.00000 -3.13218 D93 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D94 0.00332 -0.00000 -0.00000 0.00000 -0.00000 0.00332 D95 -0.00355 -0.00000 -0.00000 0.00000 -0.00000 -0.00355 D96 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D97 -0.00028 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 0.000103 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.791768D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978053 7.926416 6.673589 2 9 0 -1.989416 10.819163 2.821707 3 9 0 2.367575 9.376286 -0.054891 4 8 0 1.084483 8.418444 4.469836 5 7 0 1.125870 11.197411 5.089305 6 7 0 2.143097 10.918416 5.935859 7 7 0 2.702426 12.622706 4.566924 8 7 0 -0.492322 7.381529 6.489977 9 7 0 3.769270 4.254725 11.990180 10 6 0 3.060284 11.796371 5.583936 11 6 0 1.480549 12.212792 4.284066 12 6 0 -0.101833 10.427946 5.115859 13 6 0 -0.055092 9.191359 4.179646 14 6 0 -1.351170 8.339218 4.373844 15 6 0 -1.368875 7.117868 3.443962 16 6 0 -1.478312 7.879553 5.803319 17 6 0 -2.193844 7.228695 8.034137 18 6 0 -0.874523 7.012765 7.765488 19 6 0 2.985381 4.722545 11.278676 20 6 0 0.121030 6.429868 8.682281 21 6 0 -0.114486 6.371364 10.060185 22 6 0 0.818190 5.810054 10.914168 23 6 0 2.013891 5.301902 10.397290 24 6 0 2.264446 5.361980 9.023823 25 6 0 1.322521 5.922466 8.178016 26 6 0 0.069755 9.649393 2.729937 27 6 0 1.178923 9.295020 1.966153 28 6 0 1.283339 9.734475 0.658320 29 6 0 0.320493 10.524935 0.057867 30 6 0 -0.791306 10.885718 0.808376 31 6 0 -0.893042 10.445739 2.114684 32 1 0 4.018735 11.847727 6.081349 33 1 0 0.825713 12.618015 3.526311 34 1 0 0.912956 7.973628 5.322936 35 1 0 -2.207702 8.974696 4.140634 36 1 0 -2.744109 7.002907 8.934747 37 1 0 -1.027596 6.782110 10.475283 38 1 0 0.628834 5.770805 11.980413 39 1 0 3.191748 4.967833 8.624690 40 1 0 1.511316 5.963690 7.112576 41 1 0 1.953982 8.677622 2.398862 42 1 0 0.440838 10.847480 -0.969072 43 1 0 -1.579814 11.502651 0.394567 44 1 0 -0.929717 11.081080 4.841288 45 1 0 -0.240085 10.104671 6.146836 46 1 0 -0.486699 6.499197 3.616872 47 1 0 -2.259815 6.513971 3.627446 48 1 0 -1.377192 7.427801 2.397707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917559 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647883 4.234222 4.799681 0.000000 5 N 5.481929 3.871702 5.596524 2.847475 0.000000 6 N 5.976829 5.175467 6.190125 3.085409 1.352495 7 N 7.665574 5.320895 5.657963 4.505884 2.188579 8 N 2.551367 5.245457 7.415751 2.764503 4.375086 9 N 9.342045 12.661563 13.163543 9.005565 10.139551 10 C 7.254337 5.838177 6.175194 4.068833 2.084555 11 C 6.630382 4.015140 5.259195 3.819484 1.343580 12 C 4.117866 2.996523 5.825857 2.421320 1.449150 13 C 4.045187 2.869730 4.882091 1.407210 2.499279 14 C 2.847101 2.994430 5.875224 2.438831 3.849270 15 C 3.697797 3.804190 5.594951 2.960216 5.057033 16 C 1.734587 4.218120 7.165869 2.938792 4.277822 17 C 1.718397 6.332668 9.531582 4.986699 5.953422 18 C 2.540047 6.338187 8.789525 4.083498 5.354884 19 C 8.187440 11.551523 12.267385 7.977054 9.148223 20 C 3.984823 7.620119 9.490338 4.756823 6.053812 21 C 4.699705 8.700220 10.839969 6.072895 7.038384 22 C 6.072311 9.922789 11.637820 6.957300 7.940233 23 C 6.758219 10.190980 11.223804 6.761016 7.982499 24 C 6.291561 9.292063 9.927152 5.610088 7.129448 25 C 4.977355 7.977256 8.988980 4.476289 6.115868 26 C 5.273536 2.370014 3.620750 2.360542 3.013031 27 C 6.427557 3.618475 2.346085 2.654380 3.657320 28 C 7.590257 4.070346 1.346305 4.037219 4.668898 29 C 7.835847 3.614009 2.350033 4.948380 5.139672 30 C 6.923876 2.343800 3.605848 4.797116 4.700965 31 C 5.610515 1.356969 4.059853 3.683378 3.672791 32 H 8.042542 6.912387 6.818195 4.792368 3.126617 33 H 6.810661 3.414277 5.070617 4.312030 2.133346 34 H 4.119035 4.772523 5.744944 0.977272 3.239242 35 H 2.847489 2.277998 6.220680 3.355037 4.117420 36 H 2.453657 7.245870 10.610176 6.049570 6.881717 37 H 4.423414 8.706326 11.364044 6.572964 7.289791 38 H 6.768950 10.780680 12.683504 7.976614 8.785355 39 H 7.115227 9.734327 9.769792 5.797421 7.454826 40 H 4.919293 7.364937 7.984458 3.632089 5.624413 41 H 6.569823 4.507258 2.584588 2.261003 3.778040 42 H 8.867452 4.502992 2.590840 5.991345 6.107017 43 H 7.360072 2.554592 4.506142 5.763561 5.427197 44 H 4.183887 2.295707 6.144187 3.359258 2.073761 45 H 3.538183 3.824544 6.766967 2.722163 2.044085 46 H 4.193725 4.642473 5.468671 2.622913 5.180893 47 H 3.433637 4.388281 6.570021 3.939666 5.961082 48 H 4.592880 3.472166 4.882121 3.366740 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445452 6.432300 0.000000 9 N 9.148989 11.236814 7.628257 0.000000 10 C 1.317531 1.358383 5.738706 9.920637 0.000000 11 C 2.200636 1.319478 5.665630 11.311642 2.087734 12 C 2.439810 3.603078 3.364719 10.017504 3.477164 13 C 3.301370 4.419053 2.967201 10.000027 4.296939 14 C 4.615415 5.900609 2.476451 10.045425 5.733861 15 C 5.743489 6.938284 3.180577 10.374775 6.788618 16 C 4.729361 6.442417 1.300655 8.885592 5.999037 17 C 6.068432 8.067861 2.302816 7.749419 7.380583 18 C 5.263808 7.382195 1.381662 6.857085 6.566944 19 C 8.224594 10.370161 6.488163 1.157399 9.081558 20 C 5.637255 7.870896 2.467399 5.383595 6.858448 21 C 6.540827 8.785794 3.729554 4.825827 7.716648 22 C 7.254950 9.500004 4.874468 3.505100 8.323121 23 C 7.174000 9.384104 5.086555 2.591376 8.151161 24 C 6.358005 8.530763 4.254260 3.505678 7.339453 25 C 5.537159 7.735460 2.876108 4.827062 6.652205 26 C 4.023320 4.375622 4.426854 11.337590 4.658121 27 C 4.395863 4.489830 5.188400 11.515015 4.783788 28 C 5.476616 5.062892 6.534336 12.830376 5.627667 29 C 6.166645 5.514150 7.205117 13.913651 6.297654 30 C 5.907866 5.417562 6.682015 13.776852 6.202420 31 C 4.903361 4.866216 5.356599 12.553534 5.430350 32 H 2.098287 2.150987 6.361096 9.624458 1.081058 33 H 3.229561 2.145914 6.159653 12.257497 3.146780 34 H 3.249722 5.038619 1.920254 8.151129 4.392322 35 H 5.092184 6.131807 3.316643 10.936987 6.147898 36 H 6.943294 8.962409 3.345266 7.701446 8.239916 37 H 6.911489 9.106829 4.065524 5.629609 8.110416 38 H 8.082545 10.305734 5.830636 3.487252 9.117802 39 H 6.613540 8.677671 4.894415 3.488349 7.476121 40 H 5.131580 7.227833 2.532284 5.640030 6.225448 41 H 4.191332 4.563370 4.939785 10.716840 4.592950 42 H 7.112018 6.238066 8.277742 14.915934 7.120660 43 H 6.701292 6.082817 7.437762 14.683438 6.967519 44 H 3.265996 3.955294 4.073839 10.944690 4.121077 45 H 2.527102 4.182701 2.756242 9.189203 3.751151 46 H 5.641190 6.969253 3.005541 9.657288 6.671618 47 H 6.641802 7.926102 3.474302 10.554116 7.748229 48 H 6.090595 6.952397 4.187101 11.338872 6.994830 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390892 1.551717 0.000000 14 C 4.799090 2.544448 1.563226 0.000000 15 C 5.897732 3.918833 2.562542 1.535151 0.000000 16 C 5.462595 2.976844 2.526401 1.506936 2.481674 17 C 7.239158 4.809165 4.825289 3.916773 4.665036 18 C 6.686324 4.391018 4.275044 3.672862 4.350979 19 C 10.358228 8.947783 8.922500 8.919794 9.277924 20 C 7.391535 5.362244 5.284938 4.937168 5.489367 21 C 8.368390 6.395496 6.522011 6.142989 6.775335 22 C 9.240780 7.469388 7.586147 7.340207 7.892883 23 C 9.242096 7.658076 7.620214 7.538622 7.942897 24 C 8.367402 6.821692 6.596246 6.599920 6.886147 25 C 7.399731 5.630714 5.345133 5.240329 5.575291 26 C 3.313106 2.515593 1.525463 2.537325 2.998018 27 C 3.738595 3.583923 2.536354 3.621036 3.662675 28 C 4.396246 4.719031 3.806062 4.763664 4.651954 29 C 4.696312 5.076519 4.348396 5.118542 5.091926 30 C 4.359229 4.386267 3.844259 4.417088 4.634284 31 C 3.669145 3.103768 2.557283 3.122677 3.614986 32 H 3.131435 4.463971 5.221957 6.637853 7.638961 33 H 1.080374 2.860666 3.597866 4.874960 5.922383 34 H 4.401354 2.663898 1.930569 2.482076 3.077276 35 H 4.910095 2.738190 2.163838 1.091726 2.153322 36 H 8.162075 5.770306 5.884822 4.952560 5.661555 37 H 8.608964 6.547716 6.810675 6.305303 7.047601 38 H 10.072655 8.327362 8.545169 8.269043 8.869973 39 H 8.617345 7.278214 6.938195 7.076301 7.229237 40 H 6.859496 5.149632 4.633957 4.619266 4.804826 41 H 4.034297 3.830415 2.733403 3.865113 3.816601 42 H 5.526349 6.123470 5.431204 6.168421 6.054745 43 H 4.999832 5.062609 4.689741 5.088637 5.345057 44 H 2.720414 1.089663 2.184899 2.813171 4.225214 45 H 3.297675 1.089281 2.176740 2.737670 4.183382 46 H 6.079505 4.222577 2.784015 2.169331 1.091277 47 H 6.848213 4.710781 3.511999 2.171237 1.091848 48 H 5.883976 4.244498 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933604 3.763194 2.452139 2.418940 25 C 4.161015 3.753899 2.487154 3.717392 1.398328 26 C 3.869693 6.254454 5.761965 10.288618 6.767449 27 C 4.877324 7.243320 6.561830 10.530618 7.377981 28 C 6.126864 8.530675 7.910493 11.866270 8.755304 29 C 6.576014 8.989326 8.553994 12.910303 9.549339 30 C 5.870132 8.219036 7.962919 12.723021 9.093148 31 C 4.531432 6.861588 6.611901 11.479367 7.764592 32 H 6.785369 7.984046 7.082172 8.879654 7.163111 33 H 5.739889 7.647418 7.230508 11.273943 8.085405 34 H 2.440857 4.190196 3.175594 7.094739 3.780944 35 H 2.120347 4.267093 4.331986 9.797988 5.703131 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820246 2.742037 2.723899 4.581619 2.158302 38 H 6.858818 5.066167 4.644152 2.672938 3.401457 39 H 6.184473 5.870677 4.631904 2.673275 3.401496 40 H 3.784516 4.022154 2.686834 4.590174 2.148067 41 H 4.899784 7.145640 6.290696 9.775353 6.920510 42 H 7.639175 10.054597 9.629524 13.928276 10.619142 43 H 6.510894 8.775350 8.659502 13.611564 9.864695 44 H 3.387659 5.160734 5.010506 9.858952 6.122995 45 H 2.569506 3.956049 3.547172 8.105967 4.479181 46 H 2.769338 4.791528 4.198235 8.597388 5.102207 47 H 2.685142 4.464763 4.392177 9.447890 5.588100 48 H 3.436932 5.698764 5.407218 10.257781 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031933 9.070960 9.025998 7.925376 6.718704 27 C 8.702529 9.609479 9.366228 8.152170 7.069794 28 C 10.082633 10.990899 10.725154 9.490149 8.430823 29 C 10.839175 11.846395 11.706893 10.527271 9.387418 30 C 10.316658 11.422779 11.445322 10.360641 9.133112 31 C 8.963128 10.092017 10.174029 9.140599 7.882431 32 H 7.931280 8.369775 8.092872 7.334890 6.839174 33 H 9.088241 10.046334 10.106811 9.216433 8.167959 34 H 5.105332 5.995991 5.839455 4.726923 3.539279 35 H 6.797056 8.065466 8.393867 7.543035 6.170822 36 H 2.929227 4.246290 5.260325 5.271262 4.275217 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263973 9.056677 8.681815 7.414849 6.433370 42 H 11.915892 12.912376 12.744493 11.544445 10.426042 43 H 11.040899 12.199102 12.305221 11.267220 10.007202 44 H 7.076927 8.229141 8.540075 7.772026 6.543518 45 H 5.409959 6.503164 6.798040 6.086284 4.904923 46 H 6.455321 7.445011 7.325335 6.172292 4.940642 47 H 6.782544 7.941406 8.097189 7.135609 5.821572 48 H 7.837350 8.942422 8.944955 7.838020 6.554881 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626640 5.613883 6.430977 7.190905 7.201820 33 H 3.165186 3.687974 4.092627 4.082442 3.605936 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762624 4.037351 4.989102 5.046186 4.094157 36 H 7.308994 8.318971 9.601096 10.029730 9.215616 37 H 8.331619 9.142687 10.508551 11.151172 10.504500 38 H 10.046260 10.630527 12.013695 12.839157 12.369056 39 H 8.149353 8.192199 9.477655 10.607353 10.582100 40 H 5.905085 6.139537 7.478517 8.484806 8.322942 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739795 3.987829 4.920182 4.975283 4.040013 45 H 3.460993 4.488566 5.708035 6.129144 5.423378 46 H 3.319644 3.649082 4.727905 5.433659 5.217471 47 H 4.007903 4.724304 5.633941 5.957157 5.405168 48 H 2.671985 3.194757 3.927421 4.236653 3.850510 31 32 33 34 35 31 C 0.000000 32 H 6.467268 0.000000 33 H 3.108954 4.161364 0.000000 34 H 4.434619 5.022917 4.980543 0.000000 35 H 2.827856 7.126655 4.780458 3.484033 0.000000 36 H 7.860840 8.794899 8.574629 5.230833 5.211450 37 H 9.129069 8.392413 9.261790 5.633128 6.806458 38 H 11.022873 9.122466 10.880942 7.018202 8.931574 39 H 9.437857 7.381425 9.492991 5.012911 8.081818 40 H 7.130822 6.478616 7.590217 2.756936 5.632912 41 H 3.363411 5.279534 4.250980 3.182695 4.521243 42 H 3.383811 7.969333 4.846792 6.933346 6.052369 43 H 2.132492 7.987635 4.103464 6.554138 4.562655 44 H 2.799889 5.158748 2.678222 3.644679 2.561448 45 H 4.098894 4.602182 3.784174 2.559230 3.028731 46 H 4.242273 7.414807 6.258640 2.653986 3.060111 47 H 4.428918 8.595975 6.840327 3.882237 2.514209 48 H 3.069602 7.888029 5.750206 3.754953 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316985 0.000000 38 H 4.708599 2.455996 0.000000 39 H 6.282680 4.951682 4.298159 0.000000 40 H 4.744357 4.292281 4.950941 2.470237 0.000000 41 H 8.221589 8.815404 10.100086 7.352246 5.457149 42 H 11.090999 12.233429 13.910325 11.583523 9.503176 43 H 9.723064 11.144922 13.113506 11.541515 9.239416 44 H 6.056395 7.087497 9.033007 8.286880 6.107787 45 H 4.864518 5.513170 7.319020 6.656150 4.598671 46 H 5.799088 6.885522 8.468991 6.399554 4.061869 47 H 5.351733 6.962983 8.869535 7.555298 5.164337 48 H 6.691928 8.110880 9.929655 8.105675 5.719885 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478591 5.974385 4.513721 0.000000 45 H 4.571400 7.186902 6.069416 1.770147 0.000000 46 H 3.490846 6.387392 6.050843 4.763309 4.411460 47 H 4.893555 6.870284 5.983380 4.909283 4.829054 48 H 3.557917 5.131728 4.545111 4.417893 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724516 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4532929386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000007 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 65. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3112 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 65. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1333 708. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000024 0.000000713 0.000000220 2 9 0.000000330 0.000001108 0.000000651 3 9 -0.000000342 0.000000415 -0.000000077 4 8 -0.000000150 -0.000000041 -0.000000081 5 7 0.000000652 -0.000000119 0.000000409 6 7 0.000000754 -0.000000587 0.000000258 7 7 0.000001031 -0.000000446 0.000000473 8 7 -0.000000208 0.000000034 -0.000000131 9 7 -0.000000487 -0.000002096 -0.000001131 10 6 0.000000899 -0.000000801 0.000000306 11 6 0.000000900 -0.000000153 0.000000442 12 6 0.000000447 0.000000147 0.000000382 13 6 0.000000072 0.000000387 0.000000125 14 6 -0.000000166 0.000000649 0.000000167 15 6 -0.000000604 0.000000814 -0.000000076 16 6 -0.000000224 0.000000467 0.000000008 17 6 -0.000000048 0.000000248 0.000000045 18 6 -0.000000187 -0.000000112 -0.000000020 19 6 -0.000000365 -0.000001783 -0.000000904 20 6 -0.000000223 -0.000000502 -0.000000385 21 6 -0.000000071 -0.000000681 -0.000000335 22 6 -0.000000173 -0.000001076 -0.000000510 23 6 -0.000000422 -0.000001304 -0.000000764 24 6 -0.000000493 -0.000001171 -0.000000811 25 6 -0.000000453 -0.000000756 -0.000000543 26 6 0.000000043 0.000000538 0.000000215 27 6 -0.000000216 0.000000402 0.000000091 28 6 -0.000000180 0.000000576 0.000000132 29 6 -0.000000017 0.000000957 0.000000335 30 6 0.000000123 0.000001135 0.000000543 31 6 0.000000235 0.000000885 0.000000500 32 1 0.000000972 -0.000001117 0.000000193 33 1 0.000000932 0.000000200 0.000000673 34 1 -0.000000152 -0.000000121 -0.000000182 35 1 -0.000000015 0.000000924 0.000000357 36 1 -0.000000045 0.000000237 0.000000066 37 1 0.000000058 -0.000000490 -0.000000155 38 1 -0.000000046 -0.000001219 -0.000000524 39 1 -0.000000640 -0.000001364 -0.000000928 40 1 -0.000000528 -0.000000629 -0.000000580 41 1 -0.000000285 0.000000103 -0.000000151 42 1 -0.000000049 0.000001106 0.000000392 43 1 0.000000271 0.000001421 0.000000721 44 1 0.000000655 0.000000457 0.000000595 45 1 0.000000519 0.000000042 0.000000332 46 1 -0.000000756 0.000000555 -0.000000269 47 1 -0.000000745 0.000001041 -0.000000075 48 1 -0.000000628 0.000001008 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002096 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000030 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 89 DE= -3.55D-11 DEPred=-3.79D-11 R= 9.35D-01 Trust test= 9.35D-01 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00234 0.00281 0.00307 0.00425 0.00581 Eigenvalues --- 0.00847 0.01009 0.01308 0.01601 0.01650 Eigenvalues --- 0.01827 0.01932 0.02062 0.02124 0.02126 Eigenvalues --- 0.02177 0.02188 0.02216 0.02224 0.02234 Eigenvalues --- 0.02238 0.02241 0.02262 0.02264 0.02278 Eigenvalues --- 0.02294 0.02300 0.02314 0.02366 0.02484 Eigenvalues --- 0.02514 0.02668 0.02790 0.03252 0.04348 Eigenvalues --- 0.04698 0.04961 0.05179 0.05467 0.05530 Eigenvalues --- 0.05614 0.05999 0.06736 0.06838 0.07223 Eigenvalues --- 0.07369 0.08392 0.08562 0.09557 0.12733 Eigenvalues --- 0.14894 0.15391 0.15841 0.15961 0.15988 Eigenvalues --- 0.15996 0.16001 0.16001 0.16005 0.16014 Eigenvalues --- 0.16022 0.16068 0.16280 0.17329 0.17482 Eigenvalues --- 0.18811 0.19366 0.21264 0.21997 0.22025 Eigenvalues --- 0.22585 0.23047 0.23247 0.23431 0.23741 Eigenvalues --- 0.24108 0.24574 0.24863 0.24990 0.25001 Eigenvalues --- 0.25165 0.25527 0.25789 0.25956 0.26953 Eigenvalues --- 0.28812 0.29516 0.30132 0.30270 0.31602 Eigenvalues --- 0.32754 0.33411 0.34115 0.34580 0.34651 Eigenvalues --- 0.34722 0.34861 0.34958 0.35171 0.35512 Eigenvalues --- 0.35535 0.35570 0.35596 0.35611 0.35692 Eigenvalues --- 0.35858 0.36023 0.36030 0.36290 0.36491 Eigenvalues --- 0.38265 0.40533 0.40847 0.42272 0.42765 Eigenvalues --- 0.43314 0.43721 0.45883 0.46127 0.46711 Eigenvalues --- 0.47109 0.47278 0.47461 0.47758 0.48152 Eigenvalues --- 0.48601 0.48770 0.50061 0.51304 0.51880 Eigenvalues --- 0.52879 0.53216 0.54053 0.56030 0.60046 Eigenvalues --- 0.64233 0.66980 1.30622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.33984717D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34374329D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 -0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 0.00000 0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 -0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 -0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 0.00000 0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 -0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 -0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 -0.00000 0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 0.00000 0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86985 -0.00000 0.00000 0.00000 0.00000 1.86985 A24 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A25 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A26 1.92793 0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 0.00000 0.00000 -0.00000 -0.00000 1.94766 A28 1.93272 -0.00000 0.00000 -0.00000 -0.00000 1.93272 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 -0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90145 -0.00000 0.00000 0.00000 0.00000 1.90145 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92382 -0.00000 0.00000 0.00000 0.00000 1.92382 A34 1.92587 0.00000 0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A37 1.89557 0.00000 0.00000 -0.00000 -0.00000 1.89557 A38 1.88809 0.00000 0.00000 0.00000 0.00000 1.88809 A39 1.98331 -0.00000 0.00000 0.00000 0.00000 1.98331 A40 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0.00000 0.00000 0.00000 0.00000 0.00061 D121 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 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 0.000023 0.000004 NO Predicted change in Energy=-9.172649D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978045 7.926441 6.673599 2 9 0 -1.989423 10.819150 2.821698 3 9 0 2.367586 9.376294 -0.054882 4 8 0 1.084486 8.418457 4.469844 5 7 0 1.125857 11.197421 5.089307 6 7 0 2.143075 10.918439 5.935876 7 7 0 2.702415 12.622715 4.566927 8 7 0 -0.492322 7.381525 6.489975 9 7 0 3.769265 4.254692 11.990164 10 6 0 3.060263 11.796393 5.583953 11 6 0 1.480543 12.212793 4.284059 12 6 0 -0.101844 10.427953 5.115856 13 6 0 -0.055093 9.191364 4.179647 14 6 0 -1.351167 8.339215 4.373843 15 6 0 -1.368859 7.117860 3.443967 16 6 0 -1.478310 7.879557 5.803320 17 6 0 -2.193836 7.228719 8.034146 18 6 0 -0.874519 7.012773 7.765490 19 6 0 2.985378 4.722518 11.278664 20 6 0 0.121032 6.429868 8.682280 21 6 0 -0.114469 6.371389 10.060187 22 6 0 0.818205 5.810071 10.914167 23 6 0 2.013890 5.301885 10.397281 24 6 0 2.264429 5.361938 9.023811 25 6 0 1.322506 5.922433 8.178008 26 6 0 0.069756 9.649394 2.729937 27 6 0 1.178929 9.295026 1.966158 28 6 0 1.283346 9.734478 0.658324 29 6 0 0.320496 10.524930 0.057866 30 6 0 -0.791308 10.885707 0.808370 31 6 0 -0.893044 10.445731 2.114679 32 1 0 4.018709 11.847758 6.081377 33 1 0 0.825715 12.618006 3.526291 34 1 0 0.912957 7.973636 5.322940 35 1 0 -2.207702 8.974686 4.140626 36 1 0 -2.744099 7.002941 8.934760 37 1 0 -1.027564 6.782161 10.475290 38 1 0 0.628862 5.770841 11.980416 39 1 0 3.191718 4.967765 8.624672 40 1 0 1.511289 5.963639 7.112564 41 1 0 1.953990 8.677635 2.398871 42 1 0 0.440842 10.847473 -0.969074 43 1 0 -1.579818 11.502634 0.394556 44 1 0 -0.929730 11.081083 4.841280 45 1 0 -0.240099 10.104681 6.146833 46 1 0 -0.486680 6.499195 3.616884 47 1 0 -2.259796 6.513959 3.627448 48 1 0 -1.377172 7.427788 2.397710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917548 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647879 4.234222 4.799682 0.000000 5 N 5.481907 3.871707 5.596524 2.847471 0.000000 6 N 5.976801 5.175471 6.190137 3.085413 1.352495 7 N 7.665551 5.320904 5.657958 4.505875 2.188579 8 N 2.551367 5.245459 7.415749 2.764504 4.375093 9 N 9.342045 12.661571 13.163535 9.005565 10.139573 10 C 7.254310 5.838184 6.175204 4.068831 2.084555 11 C 6.630363 4.015147 5.259181 3.819472 1.343580 12 C 4.117846 2.996523 5.825857 2.421319 1.449150 13 C 4.045179 2.869730 4.882091 1.407210 2.499278 14 C 2.847102 2.994429 5.875225 2.438832 3.849270 15 C 3.697811 3.804191 5.594952 2.960215 5.057032 16 C 1.734586 4.218118 7.165869 2.938792 4.277818 17 C 1.718398 6.332661 9.531581 4.986694 5.953406 18 C 2.540047 6.338186 8.789522 4.083495 5.354880 19 C 8.187439 11.551530 12.267378 7.977053 9.148242 20 C 3.984823 7.620121 9.490334 4.756821 6.053817 21 C 4.699706 8.700217 10.839958 6.072884 7.038370 22 C 6.072312 9.922788 11.637808 6.957290 7.940227 23 C 6.758219 10.190986 11.223798 6.761015 7.982515 24 C 6.291559 9.292074 9.927153 5.610097 7.129484 25 C 4.977353 7.977266 8.988984 4.476301 6.115901 26 C 5.273530 2.370014 3.620750 2.360542 3.013032 27 C 6.427554 3.618475 2.346085 2.654381 3.657319 28 C 7.590256 4.070346 1.346305 4.037220 4.668899 29 C 7.835843 3.614009 2.350033 4.948380 5.139674 30 C 6.923870 2.343800 3.605848 4.797116 4.700969 31 C 5.610508 1.356969 4.059853 3.683378 3.672794 32 H 8.042513 6.912394 6.818212 4.792370 3.126617 33 H 6.810647 3.414284 5.070588 4.312014 2.133346 34 H 4.119030 4.772523 5.744943 0.977272 3.239244 35 H 2.847489 2.277997 6.220679 3.355038 4.117422 36 H 2.453658 7.245863 10.610175 6.049564 6.881696 37 H 4.423417 8.706316 11.364027 6.572945 7.289758 38 H 6.768951 10.780676 12.683487 7.976600 8.785338 39 H 7.115225 9.734343 9.769800 5.797439 7.454878 40 H 4.919289 7.364952 7.984470 3.632116 5.624465 41 H 6.569821 4.507258 2.584588 2.261003 3.778038 42 H 8.867449 4.502992 2.590840 5.991345 6.107019 43 H 7.360066 2.554592 4.506142 5.763561 5.427201 44 H 4.183868 2.295707 6.144184 3.359257 2.073762 45 H 3.538158 3.824543 6.766967 2.722162 2.044084 46 H 4.193738 4.642475 5.468674 2.622912 5.180891 47 H 3.433660 4.388281 6.570022 3.939665 5.961082 48 H 4.592894 3.472169 4.882120 3.366737 5.264976 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445458 6.432303 0.000000 9 N 9.149013 11.236833 7.628256 0.000000 10 C 1.317531 1.358384 5.738710 9.920659 0.000000 11 C 2.200636 1.319478 5.665634 11.311661 2.087734 12 C 2.439810 3.603078 3.364729 10.017522 3.477164 13 C 3.301374 4.419050 2.967204 10.000031 4.296940 14 C 4.615416 5.900609 2.476449 10.045422 5.733861 15 C 5.743491 6.938280 3.180567 10.374755 6.788618 16 C 4.729356 6.442413 1.300655 8.885591 5.999031 17 C 6.068407 8.067842 2.302816 7.749419 7.380559 18 C 5.263800 7.382189 1.381662 6.857085 6.566935 19 C 8.224615 10.370177 6.488162 1.157399 9.081577 20 C 5.637257 7.870897 2.467398 5.383595 6.858447 21 C 6.540804 8.785773 3.729552 4.825827 7.716622 22 C 7.254936 9.499991 4.874467 3.505100 8.323104 23 C 7.174016 9.384117 5.086555 2.591377 8.151175 24 C 6.358048 8.530799 4.254260 3.505678 7.339494 25 C 5.537198 7.735492 2.876109 4.827062 6.652242 26 C 4.023328 4.375622 4.426855 11.337592 4.658127 27 C 4.395874 4.489825 5.188399 11.515013 4.783796 28 C 5.476628 5.062890 6.534335 12.830373 5.627677 29 C 6.166656 5.514152 7.205116 13.913650 6.297665 30 C 5.907875 5.417568 6.682015 13.776854 6.202430 31 C 4.903368 4.866221 5.356600 12.553538 5.430359 32 H 2.098287 2.150987 6.361099 9.624481 1.081058 33 H 3.229561 2.145914 6.159657 12.257514 3.146781 34 H 3.249730 5.038616 1.920254 8.151130 4.392325 35 H 5.092186 6.131811 3.316645 10.936989 6.147901 36 H 6.943263 8.962385 3.345265 7.701446 8.239885 37 H 6.911442 9.106787 4.065521 5.629610 8.110366 38 H 8.082517 10.305708 5.830634 3.487252 9.117769 39 H 6.613607 8.677728 4.894417 3.488348 7.476189 40 H 5.131647 7.227887 2.532286 5.640030 6.225511 41 H 4.191343 4.563361 4.939784 10.716835 4.592955 42 H 7.112029 6.238069 8.277741 14.915931 7.120673 43 H 6.701301 6.082826 7.437763 14.683442 6.967531 44 H 3.265994 3.955297 4.073849 10.944711 4.121077 45 H 2.527097 4.182701 2.756254 9.189226 3.751148 46 H 5.641192 6.969247 3.005527 9.657261 6.671617 47 H 6.641803 7.926100 3.474291 10.554093 7.748229 48 H 6.090599 6.952395 4.187091 11.338850 6.994832 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390887 1.551717 0.000000 14 C 4.799089 2.544448 1.563227 0.000000 15 C 5.897727 3.918833 2.562542 1.535151 0.000000 16 C 5.462591 2.976842 2.526400 1.506936 2.481674 17 C 7.239144 4.809152 4.825283 3.916773 4.665042 18 C 6.686321 4.391018 4.275042 3.672861 4.350974 19 C 10.358245 8.947800 8.922504 8.919791 9.277905 20 C 7.391539 5.362251 5.284939 4.937166 5.489356 21 C 8.368376 6.395489 6.522004 6.142986 6.775329 22 C 9.240773 7.469387 7.586142 7.340204 7.892874 23 C 9.242110 7.658091 7.620217 7.538619 7.942879 24 C 8.367434 6.821721 6.596257 6.599918 6.886124 25 C 7.399760 5.630742 5.345145 5.240328 5.575270 26 C 3.313100 2.515593 1.525463 2.537325 2.998018 27 C 3.738583 3.583923 2.536354 3.621037 3.662675 28 C 4.396236 4.719031 3.806062 4.763664 4.651955 29 C 4.696307 5.076519 4.348396 5.118542 5.091928 30 C 4.359229 4.386266 3.844258 4.417088 4.634286 31 C 3.669146 3.103768 2.557283 3.122677 3.614987 32 H 3.131435 4.463971 5.221960 6.637854 7.638962 33 H 1.080374 2.860667 3.597857 4.874958 5.922376 34 H 4.401350 2.663903 1.930570 2.482074 3.077268 35 H 4.910098 2.738192 2.163839 1.091726 2.153322 36 H 8.162057 5.770290 5.884815 4.952560 5.661564 37 H 8.608932 6.547694 6.810660 6.305299 7.047602 38 H 10.072637 8.327353 8.545160 8.269039 8.869967 39 H 8.617394 7.278255 6.938214 7.076300 7.229209 40 H 6.859542 5.149674 4.633979 4.619265 4.804798 41 H 4.034282 3.830414 2.733403 3.865113 3.816601 42 H 5.526345 6.123469 5.431204 6.168421 6.054746 43 H 4.999836 5.062609 4.689741 5.088637 5.345059 44 H 2.720418 1.089663 2.184900 2.813174 4.225216 45 H 3.297677 1.089281 2.176740 2.737670 4.183382 46 H 6.079498 4.222577 2.784015 2.169331 1.091277 47 H 6.848210 4.710781 3.511999 2.171237 1.091848 48 H 5.883971 4.244498 2.834323 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717579 3.027148 2.500937 3.716518 1.399110 22 C 5.973066 4.402213 3.771734 2.451992 2.418991 23 C 6.320153 5.196350 4.265720 1.433977 2.792218 24 C 5.542388 4.933603 3.763193 2.452139 2.418940 25 C 4.161015 3.753897 2.487154 3.717392 1.398328 26 C 3.869692 6.254450 5.761963 10.288619 6.767449 27 C 4.877323 7.243317 6.561827 10.530615 7.377979 28 C 6.126864 8.530672 7.910491 11.866266 8.755301 29 C 6.576013 8.989323 8.553992 12.910302 9.549338 30 C 5.870131 8.219032 7.962918 12.723023 9.093147 31 C 4.531431 6.861583 6.611899 11.479371 7.764593 32 H 6.785363 7.984018 7.082160 8.879674 7.163108 33 H 5.739886 7.647409 7.230508 11.273959 8.085410 34 H 2.440855 4.190191 3.175591 7.094740 3.780943 35 H 2.120347 4.267094 4.331988 9.797989 5.703133 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820245 2.742041 2.723899 4.581619 2.158302 38 H 6.858817 5.066170 4.644152 2.672938 3.401456 39 H 6.184474 5.870674 4.631904 2.673274 3.401496 40 H 3.784516 4.022150 2.686833 4.590175 2.148067 41 H 4.899784 7.145637 6.290693 9.775348 6.920507 42 H 7.639175 10.054595 9.629522 13.928274 10.619140 43 H 6.510892 8.775346 8.659501 13.611568 9.864695 44 H 3.387659 5.160723 5.010509 9.858972 6.123004 45 H 2.569503 3.956033 3.547172 8.105989 4.479191 46 H 2.769338 4.791533 4.198227 8.597362 5.102192 47 H 2.685143 4.464775 4.392174 9.447867 5.588089 48 H 3.436932 5.698770 5.407213 10.257761 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031925 9.070954 9.025999 7.925385 6.718713 27 C 8.702519 9.609470 9.366225 8.152175 7.069800 28 C 10.082623 10.990890 10.725151 9.490153 8.430828 29 C 10.839167 11.846388 11.706891 10.527276 9.387423 30 C 10.316652 11.422774 11.445323 10.360648 9.133119 31 C 8.963122 10.092013 10.174032 9.140608 7.882440 32 H 7.931249 8.369752 8.092884 7.334935 6.839214 33 H 9.088233 10.046331 10.106824 9.216461 8.167984 34 H 5.105321 5.995983 5.839455 4.726932 3.539290 35 H 6.797057 8.065467 8.393869 7.543037 6.170824 36 H 2.929231 4.246293 5.260324 5.271259 4.275213 37 H 1.083876 2.131768 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263961 9.056666 8.681810 7.414853 6.433376 42 H 11.915884 12.912368 12.744491 11.544449 10.426047 43 H 11.040894 12.199099 12.305223 11.267228 10.007210 44 H 7.076925 8.229144 8.540092 7.772055 6.543546 45 H 5.409953 6.503165 6.798060 6.086318 4.904957 46 H 6.455311 7.444996 7.325312 6.172262 4.940614 47 H 6.782542 7.941399 8.097169 7.135579 5.821545 48 H 7.837343 8.942412 8.944937 7.837998 6.554860 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626649 5.613895 6.430992 7.190920 7.201833 33 H 3.165171 3.687949 4.092602 4.082424 3.605928 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762624 4.037351 4.989101 5.046185 4.094155 36 H 7.308989 8.318968 9.601094 10.029727 9.215611 37 H 8.331605 9.142671 10.508535 11.151158 10.504488 38 H 10.046250 10.630513 12.013681 12.839146 12.369048 39 H 8.149368 8.192211 9.477665 10.607364 10.582113 40 H 5.905102 6.139552 7.478530 8.484818 8.322955 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739794 3.987828 4.920180 4.975281 4.040012 45 H 3.460993 4.488566 5.708035 6.129144 5.423377 46 H 3.319646 3.649084 4.727909 5.433662 5.217474 47 H 4.007904 4.724304 5.633941 5.957157 5.405168 48 H 2.671985 3.194755 3.927421 4.236654 3.850512 31 32 33 34 35 31 C 0.000000 32 H 6.467278 0.000000 33 H 3.108948 4.161364 0.000000 34 H 4.434618 5.022921 4.980535 0.000000 35 H 2.827855 7.126658 4.780461 3.484032 0.000000 36 H 7.860835 8.794863 8.574618 5.230827 5.211451 37 H 9.129057 8.392355 9.261767 5.633112 6.806457 38 H 11.022866 9.122425 10.880931 7.018190 8.931574 39 H 9.437871 7.381501 9.493031 5.012927 8.081820 40 H 7.130837 6.478685 7.590255 2.756963 5.632913 41 H 3.363411 5.279544 4.250953 3.182694 4.521242 42 H 3.383811 7.969351 4.846774 6.933345 6.052368 43 H 2.132492 7.987649 4.103462 6.554138 4.562653 44 H 2.799888 5.158747 2.678230 3.644683 2.561453 45 H 4.098893 4.602178 3.784178 2.559236 3.028732 46 H 4.242276 7.414808 6.258629 2.653976 3.060111 47 H 4.428918 8.595975 6.840322 3.882230 2.514208 48 H 3.069604 7.888032 5.750197 3.754945 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316995 0.000000 38 H 4.708604 2.455996 0.000000 39 H 6.282675 4.951682 4.298159 0.000000 40 H 4.744351 4.292281 4.950942 2.470238 0.000000 41 H 8.221586 8.815386 10.100070 7.352258 5.457166 42 H 11.090997 12.233415 13.910314 11.583533 9.503187 43 H 9.723059 11.144911 13.113499 11.541528 9.239429 44 H 6.056382 7.087480 9.033003 8.286920 6.107826 45 H 4.864498 5.513146 7.319013 6.656196 4.598720 46 H 5.799096 6.885519 8.468979 6.399518 4.061832 47 H 5.351749 6.962993 8.869534 7.555260 5.164297 48 H 6.691936 8.110879 9.929647 8.105647 5.719859 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478589 5.974383 4.513720 0.000000 45 H 4.571400 7.186901 6.069416 1.770147 0.000000 46 H 3.490848 6.387396 6.050847 4.763312 4.411459 47 H 4.893555 6.870284 5.983381 4.909286 4.829054 48 H 3.557914 5.131730 4.545114 4.417895 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724515 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4534352954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000007 0.000011 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2410 2207. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000285 0.000000677 0.000000323 2 9 0.000000389 0.000001129 0.000000653 3 9 -0.000000296 0.000000374 -0.000000103 4 8 -0.000000012 -0.000000068 -0.000000186 5 7 0.000000720 -0.000000147 0.000000469 6 7 0.000000714 -0.000000684 0.000000170 7 7 0.000001138 -0.000000500 0.000000561 8 7 -0.000000325 0.000000254 -0.000000151 9 7 -0.000000384 -0.000002127 -0.000001026 10 6 0.000000904 -0.000000672 0.000000115 11 6 0.000000742 -0.000000177 0.000000636 12 6 0.000000611 0.000000269 0.000000332 13 6 -0.000000194 0.000000204 0.000000213 14 6 -0.000000081 0.000000847 0.000000063 15 6 -0.000000687 0.000000789 -0.000000062 16 6 0.000000349 0.000000160 0.000000270 17 6 -0.000000075 0.000000161 0.000000015 18 6 -0.000000170 -0.000000037 -0.000000219 19 6 -0.000000741 -0.000001581 -0.000001250 20 6 -0.000000264 -0.000000495 -0.000000388 21 6 -0.000000119 -0.000000752 -0.000000261 22 6 -0.000000092 -0.000001173 -0.000000600 23 6 -0.000000176 -0.000001414 -0.000000677 24 6 -0.000000476 -0.000001123 -0.000000560 25 6 -0.000000383 -0.000000708 -0.000000559 26 6 0.000000060 0.000000565 0.000000240 27 6 -0.000000056 0.000000328 -0.000000019 28 6 -0.000000354 0.000000663 0.000000130 29 6 0.000000040 0.000000930 0.000000372 30 6 0.000000193 0.000001126 0.000000531 31 6 0.000000032 0.000001002 0.000000387 32 1 0.000000987 -0.000001162 0.000000187 33 1 0.000000897 0.000000276 0.000000687 34 1 -0.000000220 -0.000000160 -0.000000077 35 1 -0.000000001 0.000000973 0.000000364 36 1 -0.000000081 0.000000236 0.000000056 37 1 0.000000028 -0.000000571 -0.000000160 38 1 -0.000000111 -0.000001267 -0.000000531 39 1 -0.000000641 -0.000001263 -0.000000943 40 1 -0.000000489 -0.000000578 -0.000000575 41 1 -0.000000298 0.000000073 -0.000000148 42 1 -0.000000054 0.000001101 0.000000414 43 1 0.000000290 0.000001427 0.000000750 44 1 0.000000602 0.000000459 0.000000564 45 1 0.000000473 0.000000024 0.000000348 46 1 -0.000000725 0.000000556 -0.000000246 47 1 -0.000000745 0.000001042 -0.000000072 48 1 -0.000000635 0.000001014 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002127 RMS 0.000000620 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 0.000000115 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 90 DE= 4.96D-11 DEPred=-9.17D-12 R=-5.40D+00 Trust test=-5.40D+00 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00164 0.00285 0.00348 0.00430 0.00826 Eigenvalues --- 0.00873 0.01031 0.01322 0.01643 0.01749 Eigenvalues --- 0.01838 0.01910 0.02037 0.02124 0.02125 Eigenvalues --- 0.02177 0.02190 0.02217 0.02224 0.02229 Eigenvalues --- 0.02234 0.02240 0.02256 0.02264 0.02276 Eigenvalues --- 0.02295 0.02300 0.02328 0.02447 0.02480 Eigenvalues --- 0.02513 0.02590 0.02881 0.03232 0.04369 Eigenvalues --- 0.04670 0.05136 0.05184 0.05472 0.05540 Eigenvalues --- 0.05616 0.05999 0.06742 0.06972 0.07692 Eigenvalues --- 0.07860 0.08300 0.08560 0.09567 0.12803 Eigenvalues --- 0.15027 0.15430 0.15863 0.15966 0.15989 Eigenvalues --- 0.15996 0.16000 0.16002 0.16006 0.16014 Eigenvalues --- 0.16024 0.16080 0.16286 0.17322 0.17707 Eigenvalues --- 0.18719 0.19409 0.21367 0.22022 0.22034 Eigenvalues --- 0.22953 0.23176 0.23280 0.23490 0.23728 Eigenvalues --- 0.24104 0.24591 0.24864 0.24970 0.25002 Eigenvalues --- 0.25108 0.25605 0.25817 0.26029 0.26699 Eigenvalues --- 0.28533 0.29519 0.30193 0.30507 0.31997 Eigenvalues --- 0.32760 0.33099 0.34046 0.34603 0.34660 Eigenvalues --- 0.34707 0.34924 0.34986 0.35164 0.35520 Eigenvalues --- 0.35538 0.35568 0.35591 0.35615 0.35698 Eigenvalues --- 0.35874 0.36016 0.36076 0.36301 0.36453 Eigenvalues --- 0.38251 0.40455 0.40972 0.42310 0.42807 Eigenvalues --- 0.43368 0.43839 0.45962 0.46116 0.46633 Eigenvalues --- 0.47089 0.47264 0.47431 0.47789 0.48282 Eigenvalues --- 0.48646 0.48693 0.50117 0.51395 0.51962 Eigenvalues --- 0.52808 0.53524 0.54045 0.56006 0.60180 Eigenvalues --- 0.64654 0.67059 1.30871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.91288360D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63830487D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 -0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 -0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06307 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 -0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 -0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 0.00000 0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 -0.00000 0.00000 -0.00001 -0.00001 1.86280 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 0.00000 0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 -0.00000 0.00000 -0.00000 -0.00000 2.25997 A6 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 -0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 -0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 0.00000 0.00000 -0.00000 -0.00000 2.15214 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89735 0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 0.00000 0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 -0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 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-0.00000 0.00061 D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-7.107489D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978069 7.926338 6.673549 2 9 0 -1.989401 10.819191 2.821747 3 9 0 2.367535 9.376299 -0.054926 4 8 0 1.084478 8.418406 4.469808 5 7 0 1.125895 11.197367 5.089322 6 7 0 2.143124 10.918341 5.935864 7 7 0 2.702462 12.622658 4.566965 8 7 0 -0.492322 7.381521 6.489965 9 7 0 3.769289 4.254847 11.990233 10 6 0 3.060316 11.796296 5.583957 11 6 0 1.480580 12.212760 4.284102 12 6 0 -0.101816 10.427912 5.115865 13 6 0 -0.055090 9.191340 4.179634 14 6 0 -1.351176 8.339210 4.373829 15 6 0 -1.368904 7.117879 3.443924 16 6 0 -1.478317 7.879520 5.803296 17 6 0 -2.193859 7.228628 8.034102 18 6 0 -0.874528 7.012738 7.765468 19 6 0 2.985396 4.722640 11.278716 20 6 0 0.121030 6.429871 8.682276 21 6 0 -0.114495 6.371380 10.060178 22 6 0 0.818186 5.810100 10.914176 23 6 0 2.013901 5.301965 10.397314 24 6 0 2.264464 5.362029 9.023849 25 6 0 1.322535 5.922486 8.178027 26 6 0 0.069750 9.649393 2.729932 27 6 0 1.178905 9.295017 1.966129 28 6 0 1.283312 9.734492 0.658303 29 6 0 0.320471 10.524976 0.057873 30 6 0 -0.791314 10.885762 0.808402 31 6 0 -0.893042 10.445763 2.114703 32 1 0 4.018771 11.847635 6.081366 33 1 0 0.825745 12.618007 3.526359 34 1 0 0.912955 7.973597 5.322912 35 1 0 -2.207701 8.974704 4.140635 36 1 0 -2.744127 7.002824 8.934706 37 1 0 -1.027615 6.782114 10.475264 38 1 0 0.628824 5.770862 11.980421 39 1 0 3.191777 4.967894 8.624728 40 1 0 1.511336 5.963699 7.112588 41 1 0 1.953960 8.677601 2.398818 42 1 0 0.440807 10.847536 -0.969062 43 1 0 -1.579817 11.502714 0.394611 44 1 0 -0.929693 11.081060 4.841303 45 1 0 -0.240069 10.104625 6.146838 46 1 0 -0.486739 6.499187 3.616819 47 1 0 -2.259855 6.513995 3.627398 48 1 0 -1.377218 7.427832 2.397675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917565 0.000000 3 F 8.714944 5.416648 0.000000 4 O 4.647892 4.234219 4.799689 0.000000 5 N 5.481964 3.871690 5.596539 2.847479 0.000000 6 N 5.976862 5.175453 6.190139 3.085406 1.352495 7 N 7.665609 5.320888 5.657995 4.505891 2.188578 8 N 2.551366 5.245441 7.415762 2.764501 4.375055 9 N 9.342045 12.661527 13.163587 9.005566 10.139461 10 C 7.254371 5.838166 6.175220 4.068834 2.084554 11 C 6.630417 4.015132 5.259218 3.819491 1.343579 12 C 4.117898 2.996507 5.825862 2.421322 1.449152 13 C 4.045201 2.869725 4.882092 1.407211 2.499280 14 C 2.847097 2.994428 5.875222 2.438830 3.849269 15 C 3.697769 3.804187 5.594943 2.960218 5.057032 16 C 1.734587 4.218117 7.165870 2.938793 4.277824 17 C 1.718397 6.332661 9.531588 4.986708 5.953434 18 C 2.540047 6.338171 8.789537 4.083502 5.354864 19 C 8.187440 11.551488 12.267426 7.977055 9.148139 20 C 3.984823 7.620096 9.490360 4.756826 6.053767 21 C 4.699703 8.700183 10.839989 6.072898 7.038333 22 C 6.072309 9.922749 11.637846 6.957302 7.940167 23 C 6.758219 10.190948 11.223839 6.761017 7.982424 24 C 6.291562 9.292043 9.927192 5.610089 7.129377 25 C 4.977356 7.977242 8.989014 4.476291 6.115810 26 C 5.273542 2.370013 3.620750 2.360545 3.013036 27 C 6.427559 3.618474 2.346085 2.654387 3.657332 28 C 7.590255 4.070345 1.346305 4.037225 4.668909 29 C 7.835844 3.614010 2.350033 4.948385 5.139678 30 C 6.923875 2.343801 3.605848 4.797118 4.700964 31 C 5.610519 1.356968 4.059853 3.683379 3.672788 32 H 8.042576 6.912376 6.818223 4.792370 3.126616 33 H 6.810695 3.414273 5.070640 4.312040 2.133345 34 H 4.119044 4.772515 5.744956 0.977272 3.239228 35 H 2.847489 2.277993 6.220675 3.355036 4.117414 36 H 2.453658 7.245864 10.610182 6.049579 6.881733 37 H 4.423410 8.706283 11.364055 6.572967 7.289749 38 H 6.768947 10.780633 12.683528 7.976617 8.785288 39 H 7.115229 9.734314 9.769841 5.797421 7.454749 40 H 4.919295 7.364936 7.984495 3.632090 5.624362 41 H 6.569828 4.507258 2.584586 2.261013 3.778058 42 H 8.867447 4.502993 2.590842 5.991351 6.107023 43 H 7.360070 2.554594 4.506142 5.763562 5.427192 44 H 4.183927 2.295684 6.144183 3.359259 2.073760 45 H 3.538221 3.824526 6.766974 2.722166 2.044085 46 H 4.193696 4.642475 5.468671 2.622921 5.180902 47 H 3.433596 4.388273 6.570010 3.939670 5.961082 48 H 4.592857 3.472164 4.882105 3.366737 5.264972 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445413 6.432270 0.000000 9 N 9.148877 11.236694 7.628260 0.000000 10 C 1.317530 1.358384 5.738670 9.920507 0.000000 11 C 2.200637 1.319478 5.665602 11.311543 2.087733 12 C 2.439810 3.603079 3.364691 10.017440 3.477164 13 C 3.301366 4.419057 2.967195 10.000014 4.296938 14 C 4.615409 5.900611 2.476455 10.045436 5.733857 15 C 5.743484 6.938288 3.180608 10.374843 6.788617 16 C 4.729359 6.442420 1.300655 8.885595 5.999036 17 C 6.068443 8.067872 2.302816 7.749418 7.380593 18 C 5.263783 7.382173 1.381662 6.857086 6.566919 19 C 8.224488 10.370051 6.488167 1.157399 9.081438 20 C 5.637199 7.870844 2.467401 5.383595 6.858390 21 C 6.540770 8.785734 3.729552 4.825826 7.716586 22 C 7.254873 9.499923 4.874468 3.505099 8.323036 23 C 7.173905 9.384009 5.086559 2.591377 8.151057 24 C 6.357907 8.530674 4.254267 3.505678 7.339348 25 C 5.537078 7.735391 2.876116 4.827063 6.652123 26 C 4.023320 4.375633 4.426852 11.337587 4.658126 27 C 4.395872 4.489852 5.188406 11.515035 4.783804 28 C 5.476625 5.062917 6.534342 12.830402 5.627686 29 C 6.166650 5.514169 7.205119 13.913664 6.297667 30 C 5.907864 5.417571 6.682011 13.776846 6.202424 31 C 4.903356 4.866221 5.356591 12.553519 5.430350 32 H 2.098287 2.150986 6.361060 9.624311 1.081058 33 H 3.229561 2.145914 6.159631 12.257408 3.146781 34 H 3.249699 5.038607 1.920253 8.151129 4.392304 35 H 5.092175 6.131804 3.316642 10.936985 6.147891 36 H 6.943310 8.962424 3.345265 7.701442 8.239931 37 H 6.911449 9.106780 4.065518 5.629609 8.110370 38 H 8.082470 10.305650 5.830634 3.487250 9.117717 39 H 6.613432 8.677573 4.894424 3.488349 7.476005 40 H 5.131502 7.227774 2.532296 5.640031 6.225371 41 H 4.191347 4.563397 4.939798 10.716874 4.592972 42 H 7.112024 6.238087 8.277745 14.915952 7.120676 43 H 6.701288 6.082821 7.437756 14.683424 6.967520 44 H 3.265998 3.955292 4.073815 10.944624 4.121076 45 H 2.527103 4.182700 2.756205 9.189130 3.751150 46 H 5.641194 6.969267 3.005580 9.657375 6.671627 47 H 6.641800 7.926105 3.474344 10.554209 7.748229 48 H 6.090586 6.952397 4.187126 11.338938 6.994825 11 12 13 14 15 11 C 0.000000 12 C 2.526162 0.000000 13 C 3.390896 1.551716 0.000000 14 C 4.799092 2.544443 1.563226 0.000000 15 C 5.897735 3.918829 2.562541 1.535151 0.000000 16 C 5.462599 2.976846 2.526405 1.506936 2.481674 17 C 7.239169 4.809175 4.825297 3.916772 4.665034 18 C 6.686305 4.391001 4.275043 3.672866 4.351001 19 C 10.358137 8.947723 8.922488 8.919804 9.277988 20 C 7.391490 5.362208 5.284932 4.937174 5.489407 21 C 8.368336 6.395455 6.522001 6.142988 6.775369 22 C 9.240709 7.469338 7.586135 7.340209 7.892928 23 C 9.242017 7.658021 7.620203 7.538632 7.942955 24 C 8.367329 6.821641 6.596239 6.599936 6.886213 25 C 7.399675 5.630673 5.345129 5.240345 5.575351 26 C 3.313116 2.515592 1.525462 2.537323 2.998012 27 C 3.738614 3.583927 2.536355 3.621034 3.662668 28 C 4.396265 4.719033 3.806062 4.763661 4.651946 29 C 4.696326 5.076517 4.348396 5.118539 5.091919 30 C 4.359234 4.386260 3.844256 4.417085 4.634278 31 C 3.669149 3.103760 2.557280 3.122675 3.614981 32 H 3.131435 4.463972 5.221956 6.637850 7.638961 33 H 1.080374 2.860667 3.597873 4.874966 5.922389 34 H 4.401344 2.663886 1.930567 2.482079 3.077292 35 H 4.910093 2.738181 2.163836 1.091727 2.153320 36 H 8.162090 5.770319 5.884831 4.952559 5.661551 37 H 8.608917 6.547679 6.810663 6.305296 7.047621 38 H 10.072580 8.327309 8.545155 8.269042 8.870014 39 H 8.617268 7.278163 6.938190 7.076322 7.229313 40 H 6.859449 5.149598 4.633958 4.619289 4.804894 41 H 4.034320 3.830424 2.733407 3.865113 3.816596 42 H 5.526364 6.123468 5.431203 6.168418 6.054737 43 H 4.999833 5.062600 4.689738 5.088635 5.345052 44 H 2.720411 1.089663 2.184898 2.813169 4.225208 45 H 3.297674 1.089281 2.176740 2.737665 4.183380 46 H 6.079517 4.222580 2.784020 2.169332 1.091277 47 H 6.848215 4.710776 3.511998 2.171237 1.091848 48 H 5.883974 4.244489 2.834318 2.176343 1.091228 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228451 1.363600 0.000000 19 C 7.737626 6.605466 5.699691 0.000000 20 C 3.598322 2.533151 1.473569 4.226196 0.000000 21 C 4.717578 3.027146 2.500936 3.716518 1.399110 22 C 5.973066 4.402211 3.771734 2.451991 2.418992 23 C 6.320156 5.196349 4.265721 1.433977 2.792219 24 C 5.542394 4.933603 3.763195 2.452139 2.418940 25 C 4.161022 3.753897 2.487155 3.717393 1.398328 26 C 3.869693 6.254458 5.761965 10.288615 6.767448 27 C 4.877326 7.243327 6.561838 10.530637 7.377993 28 C 6.126864 8.530678 7.910500 11.866294 8.755316 29 C 6.576014 8.989326 8.553997 12.910316 9.549345 30 C 5.870131 8.219033 7.962915 12.723015 9.093142 31 C 4.531431 6.861586 6.611894 11.479353 7.764583 32 H 6.785368 7.984057 7.082147 8.879520 7.163050 33 H 5.739895 7.647428 7.230492 11.273862 8.085365 34 H 2.440860 4.190205 3.175599 7.094741 3.780948 35 H 2.120347 4.267090 4.331984 9.797986 5.703128 36 H 3.489499 1.079292 2.205134 6.597049 2.932767 37 H 4.820240 2.742038 2.723897 4.581619 2.158302 38 H 6.858816 5.066168 4.644152 2.672937 3.401457 39 H 6.184482 5.870675 4.631905 2.673275 3.401496 40 H 3.784526 4.022151 2.686835 4.590175 2.148067 41 H 4.899788 7.145652 6.290711 9.775386 6.920532 42 H 7.639174 10.054596 9.629527 13.928293 10.619150 43 H 6.510891 8.775345 8.659495 13.611551 9.864685 44 H 3.387665 5.160747 5.010492 9.858890 6.122961 45 H 2.569508 3.956061 3.547149 8.105897 4.479136 46 H 2.769337 4.791527 4.198262 8.597471 5.102259 47 H 2.685143 4.464762 4.392209 9.447978 5.588155 48 H 3.436931 5.698762 5.407236 10.257844 6.537345 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784280 2.421947 1.397425 0.000000 25 C 2.410198 2.784513 2.405881 1.384470 0.000000 26 C 8.031926 9.070953 9.025996 7.925381 6.718709 27 C 8.702538 9.609490 9.366245 8.152192 7.069814 28 C 10.082641 10.990911 10.725175 9.490177 8.430847 29 C 10.839173 11.846396 11.706903 10.527291 9.387436 30 C 10.316642 11.422763 11.445316 10.360646 9.133118 31 C 8.963108 10.091997 10.174016 9.140596 7.882431 32 H 7.931217 8.369685 8.092756 7.334772 6.839084 33 H 9.088190 10.046268 10.106740 9.216373 8.167914 34 H 5.105335 5.995994 5.839457 4.726923 3.539279 35 H 6.797044 8.065456 8.393865 7.543041 6.170830 36 H 2.929227 4.246289 5.260321 5.271256 4.275212 37 H 1.083876 2.131769 3.383451 3.867950 3.396979 38 H 2.144873 1.083640 2.155117 3.403495 3.868129 39 H 3.868039 3.403648 2.154311 1.083766 2.145892 40 H 3.390844 3.867315 3.388199 2.140591 1.082823 41 H 8.263994 9.056703 8.681845 7.414881 6.433398 42 H 11.915891 12.912378 12.744507 11.544469 10.426063 43 H 11.040876 12.199079 12.305208 11.267220 10.007205 44 H 7.076884 8.229087 8.540019 7.771978 6.543481 45 H 5.409909 6.503104 6.797975 6.086222 4.904870 46 H 6.455368 7.445072 7.325411 6.172376 4.940716 47 H 6.782593 7.941470 8.097269 7.135697 5.821651 48 H 7.837379 8.942463 8.945011 7.838085 6.554937 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383636 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392723 2.374712 2.713581 2.389443 1.382162 32 H 5.626646 5.613900 6.430997 7.190919 7.201824 33 H 3.165200 3.687994 4.092648 4.082459 3.605946 34 H 3.200443 3.617301 4.999649 5.880578 5.636137 35 H 2.762620 4.037347 4.989096 5.046180 4.094151 36 H 7.308998 8.318978 9.601100 10.029730 9.215613 37 H 8.331607 9.142690 10.508551 11.151161 10.504475 38 H 10.046249 10.630536 12.013704 12.839152 12.369035 39 H 8.149362 8.192226 9.477690 10.607382 10.582113 40 H 5.905098 6.139562 7.478547 8.484834 8.322960 41 H 2.145755 1.081264 2.143871 3.400163 3.865480 42 H 3.905865 3.401536 2.144061 1.083107 2.163090 43 H 3.407285 3.867059 3.375448 2.163436 1.083323 44 H 2.739789 3.987826 4.920175 4.975273 4.039998 45 H 3.460993 4.488572 5.708038 6.129143 5.423371 46 H 3.319646 3.649084 4.727906 5.433660 5.217472 47 H 4.007896 4.724295 5.633929 5.957143 5.405155 48 H 2.671974 3.194742 3.927405 4.236640 3.850500 31 32 33 34 35 31 C 0.000000 32 H 6.467268 0.000000 33 H 3.108962 4.161364 0.000000 34 H 4.434617 5.022899 4.980537 0.000000 35 H 2.827851 7.126649 4.780458 3.484033 0.000000 36 H 7.860839 8.794915 8.574642 5.230842 5.211448 37 H 9.129042 8.392369 9.261743 5.633133 6.806437 38 H 11.022847 9.122376 10.880870 7.018205 8.931558 39 H 9.437860 7.381290 9.492928 5.012910 8.081830 40 H 7.130833 6.478530 7.590183 2.756935 5.632929 41 H 3.363412 5.279557 4.251002 3.182709 4.521241 42 H 3.383812 7.969351 4.846808 6.933352 6.052362 43 H 2.132492 7.987636 4.103468 6.554138 4.562649 44 H 2.799874 5.158748 2.678217 3.644670 2.561440 45 H 4.098885 4.602182 3.784172 2.559218 3.028721 46 H 4.242275 7.414817 6.258654 2.654012 3.060111 47 H 4.428908 8.595977 6.840329 3.882258 2.514204 48 H 3.069594 7.888024 5.750207 3.754964 2.473949 36 37 38 39 40 36 H 0.000000 37 H 2.316990 0.000000 38 H 4.708600 2.455997 0.000000 39 H 6.282673 4.951681 4.298158 0.000000 40 H 4.744351 4.292280 4.950941 2.470238 0.000000 41 H 8.221602 8.815421 10.100110 7.352283 5.457179 42 H 11.090998 12.233418 13.910322 11.583558 9.503207 43 H 9.723058 11.144889 13.113474 11.541524 9.239433 44 H 6.056412 7.087456 9.032949 8.286833 6.107760 45 H 4.864534 5.513128 7.318959 6.656088 4.598626 46 H 5.799084 6.885555 8.469048 6.399647 4.061952 47 H 5.351728 6.963015 8.869595 7.555396 5.164422 48 H 6.691924 8.110895 9.929692 8.105750 5.719950 41 42 43 44 45 41 H 0.000000 42 H 4.282623 0.000000 43 H 4.948302 2.524239 0.000000 44 H 4.478594 5.974374 4.513704 0.000000 45 H 4.571412 7.186900 6.069406 1.770149 0.000000 46 H 3.490849 6.387392 6.050845 4.763311 4.411465 47 H 4.893550 6.870269 5.983367 4.909275 4.829052 48 H 3.557902 5.131716 4.545104 4.417881 4.744950 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299193 0.0724520 0.0654870 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4540214599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000077 -0.000030 0.000027 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 41. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2367 79. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000359 0.000000535 0.000000358 2 9 -0.000000285 0.000001333 0.000000428 3 9 -0.000000744 0.000000520 0.000000183 4 8 -0.000000370 0.000000646 -0.000000756 5 7 0.000000246 -0.000001751 0.000000528 6 7 0.000000357 0.000000130 0.000000342 7 7 0.000001170 -0.000000776 0.000000751 8 7 0.000000210 -0.000000518 -0.000000804 9 7 -0.000000334 -0.000002228 -0.000000980 10 6 0.000001462 -0.000000400 -0.000000194 11 6 0.000000716 0.000000325 0.000000523 12 6 0.000001280 0.000001631 0.000000437 13 6 -0.000000038 -0.000000660 0.000001017 14 6 -0.000000360 0.000000530 -0.000000386 15 6 -0.000001000 0.000000271 -0.000000408 16 6 -0.000000176 0.000001539 0.000000868 17 6 0.000000170 0.000000461 0.000000163 18 6 -0.000000318 0.000000159 0.000000016 19 6 -0.000000647 -0.000001548 -0.000001280 20 6 -0.000000456 -0.000000571 -0.000000658 21 6 -0.000000019 -0.000000620 0.000000052 22 6 -0.000000878 -0.000000809 -0.000000420 23 6 0.000000122 -0.000001580 -0.000000631 24 6 -0.000000547 -0.000001084 -0.000001218 25 6 -0.000000252 -0.000000913 -0.000000550 26 6 0.000000952 0.000000502 0.000000095 27 6 -0.000000640 0.000000384 0.000000501 28 6 0.000000303 0.000000570 -0.000000551 29 6 -0.000000105 0.000000887 0.000000747 30 6 -0.000000122 0.000001185 0.000000516 31 6 0.000000622 0.000000975 -0.000000078 32 1 0.000000929 -0.000001308 0.000000252 33 1 0.000000938 0.000000217 0.000000633 34 1 -0.000000050 -0.000000264 0.000000060 35 1 0.000000063 0.000000543 0.000000668 36 1 -0.000000189 0.000000083 -0.000000020 37 1 0.000000079 -0.000000532 -0.000000100 38 1 -0.000000152 -0.000001217 -0.000000510 39 1 -0.000000552 -0.000001354 -0.000001016 40 1 -0.000000398 -0.000000618 -0.000000621 41 1 -0.000000240 0.000000025 0.000000101 42 1 0.000000044 0.000001087 0.000000342 43 1 0.000000226 0.000001445 0.000000753 44 1 0.000000753 0.000000138 0.000000934 45 1 0.000000389 -0.000000007 0.000000230 46 1 -0.000000635 0.000000630 -0.000000214 47 1 -0.000000553 0.000001122 -0.000000099 48 1 -0.000000613 0.000000884 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002228 RMS 0.000000718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001323 RMS 0.000000252 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 18 19 51 54 91 DE= 9.09D-12 DEPred=-7.11D-11 R=-1.28D-01 Trust test=-1.28D-01 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00163 0.00290 0.00308 0.00434 0.00596 Eigenvalues --- 0.00837 0.01018 0.01356 0.01644 0.01703 Eigenvalues --- 0.01833 0.01953 0.02080 0.02122 0.02126 Eigenvalues --- 0.02176 0.02189 0.02215 0.02225 0.02234 Eigenvalues --- 0.02237 0.02243 0.02259 0.02264 0.02281 Eigenvalues --- 0.02297 0.02302 0.02326 0.02380 0.02496 Eigenvalues --- 0.02515 0.02690 0.02938 0.03354 0.04399 Eigenvalues --- 0.04740 0.04935 0.05209 0.05469 0.05536 Eigenvalues --- 0.05619 0.06019 0.06745 0.06973 0.07320 Eigenvalues --- 0.07618 0.08443 0.08531 0.09565 0.12746 Eigenvalues --- 0.15046 0.15609 0.15861 0.15965 0.15988 Eigenvalues --- 0.15994 0.16001 0.16001 0.16004 0.16016 Eigenvalues --- 0.16028 0.16075 0.16325 0.17372 0.17448 Eigenvalues --- 0.18841 0.19420 0.21375 0.22019 0.22177 Eigenvalues --- 0.22898 0.23068 0.23265 0.23525 0.23737 Eigenvalues --- 0.24111 0.24554 0.24851 0.24982 0.25003 Eigenvalues --- 0.25213 0.25713 0.25838 0.26069 0.27311 Eigenvalues --- 0.28787 0.29513 0.30176 0.30837 0.31911 Eigenvalues --- 0.33148 0.33331 0.34092 0.34587 0.34667 Eigenvalues --- 0.34728 0.34970 0.35001 0.35250 0.35522 Eigenvalues --- 0.35540 0.35574 0.35597 0.35636 0.35688 Eigenvalues --- 0.35940 0.36034 0.36076 0.36314 0.36745 Eigenvalues --- 0.38344 0.40419 0.40847 0.42519 0.42805 Eigenvalues --- 0.43378 0.43831 0.46091 0.46146 0.46708 Eigenvalues --- 0.47103 0.47321 0.47591 0.47879 0.48319 Eigenvalues --- 0.48637 0.49055 0.50483 0.51604 0.52109 Eigenvalues --- 0.52904 0.53463 0.54056 0.56215 0.60126 Eigenvalues --- 0.65028 0.67047 1.30786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-6.42675109D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.55140 0.44860 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 -0.00000 0.00000 0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 -0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 -0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55585 -0.00000 -0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 -0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 -0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 -0.00000 0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 0.00000 -0.00000 2.84770 R25 2.06307 -0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 -0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 -0.00000 -0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 0.00000 0.00000 -0.00000 0.00000 2.64075 R40 2.61627 -0.00000 -0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 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1.92679 0.00000 0.00000 -0.00000 0.00000 1.92679 A19 1.91597 0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 -0.00000 -0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 -0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86986 -0.00000 -0.00000 -0.00000 -0.00000 1.86985 A24 1.91185 0.00000 0.00000 0.00000 0.00000 1.91185 A25 1.91406 0.00000 -0.00000 -0.00000 -0.00000 1.91406 A26 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A27 1.94766 0.00000 -0.00000 0.00000 0.00000 1.94766 A28 1.93272 -0.00000 -0.00000 -0.00000 -0.00000 1.93272 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90145 -0.00000 0.00000 0.00000 0.00000 1.90145 A32 1.89019 0.00000 0.00000 -0.00000 -0.00000 1.89019 A33 1.92383 -0.00000 -0.00000 -0.00000 -0.00000 1.92382 A34 1.92587 0.00000 0.00000 0.00000 0.00000 1.92587 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A37 1.89557 -0.00000 -0.00000 0.00000 -0.00000 1.89557 A38 1.88809 -0.00000 0.00000 0.00000 0.00000 1.88809 A39 1.98330 0.00000 0.00000 0.00000 0.00000 1.98330 A40 2.14198 0.00000 0.00000 0.00000 0.00000 2.14199 A41 2.15752 -0.00000 -0.00000 -0.00000 -0.00001 2.15752 A42 1.92821 -0.00000 -0.00000 0.00000 0.00000 1.92821 A43 2.10941 -0.00000 -0.00000 -0.00000 -0.00000 2.10941 A44 2.24536 0.00000 0.00000 0.00000 0.00000 2.24536 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 -0.00000 -0.00000 -0.00000 2.08638 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20649 A48 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A49 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09402 A50 2.07672 0.00000 0.00000 -0.00000 0.00000 2.07672 A51 2.10757 -0.00000 -0.00000 0.00000 -0.00000 2.10757 A52 2.09802 0.00000 0.00000 0.00000 0.00000 2.09802 A53 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08948 -0.00000 -0.00000 -0.00000 -0.00000 2.08948 A55 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0.00000 2.07462 A74 2.14053 -0.00000 -0.00000 -0.00000 -0.00000 2.14053 A75 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 A76 2.09964 -0.00000 -0.00000 -0.00000 -0.00000 2.09964 A77 2.12217 0.00000 0.00000 0.00000 0.00000 2.12217 A78 2.07931 -0.00000 -0.00000 -0.00000 -0.00000 2.07931 A79 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A80 2.08142 0.00000 0.00000 -0.00000 0.00000 2.08142 A81 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A82 2.05365 -0.00000 -0.00000 -0.00000 -0.00000 2.05365 A83 2.15154 -0.00000 0.00000 0.00000 0.00000 2.15154 A84 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D2 3.11346 -0.00000 -0.00000 -0.00001 -0.00001 3.11345 D3 0.00683 -0.00000 -0.00000 -0.00000 -0.00000 0.00683 D4 -3.11454 0.00000 0.00000 0.00000 0.00000 -3.11453 D5 1.27069 0.00000 0.00001 0.00000 0.00002 1.27071 D6 -0.83678 -0.00000 0.00001 0.00000 0.00001 -0.83676 D7 -2.93558 -0.00000 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-0.01029 D80 3.11372 0.00000 0.00000 0.00000 0.00000 3.11372 D81 -3.13282 0.00000 0.00000 -0.00000 -0.00000 -3.13282 D82 0.00086 0.00000 0.00000 -0.00000 0.00000 0.00086 D83 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D84 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D85 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D86 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D87 -3.11764 -0.00000 -0.00000 -0.00000 -0.00000 -3.11764 D88 0.01493 -0.00000 -0.00000 -0.00000 -0.00000 0.01493 D89 3.13854 0.00000 0.00000 -0.00000 -0.00000 3.13854 D90 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D91 0.00593 -0.00000 0.00000 -0.00000 -0.00000 0.00593 D92 -3.13218 -0.00000 -0.00000 -0.00000 -0.00000 -3.13218 D93 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D94 0.00332 -0.00000 -0.00000 -0.00000 -0.00000 0.00332 D95 -0.00355 -0.00000 -0.00000 -0.00000 -0.00000 -0.00355 D96 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D97 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D98 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0.00022 D116 -3.14143 0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 D121 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-7.917965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978058 7.926397 6.673580 2 9 0 -1.989410 10.819172 2.821717 3 9 0 2.367567 9.376287 -0.054898 4 8 0 1.084482 8.418432 4.469829 5 7 0 1.125877 11.197400 5.089308 6 7 0 2.143110 10.918395 5.935851 7 7 0 2.702429 12.622702 4.566933 8 7 0 -0.492323 7.381527 6.489974 9 7 0 3.769274 4.254757 11.990192 10 6 0 3.060294 11.796354 5.583932 11 6 0 1.480549 12.212791 4.284079 12 6 0 -0.101827 10.427936 5.115862 13 6 0 -0.055091 9.191353 4.179644 14 6 0 -1.351172 8.339216 4.373840 15 6 0 -1.368882 7.117869 3.443954 16 6 0 -1.478314 7.879546 5.803314 17 6 0 -2.193849 7.228678 8.034128 18 6 0 -0.874525 7.012758 7.765483 19 6 0 2.985384 4.722569 11.278685 20 6 0 0.121029 6.429868 8.682280 21 6 0 -0.114490 6.371367 10.060183 22 6 0 0.818188 5.810065 10.914170 23 6 0 2.013893 5.301918 10.397295 24 6 0 2.264450 5.361992 9.023829 25 6 0 1.322524 5.922470 8.178019 26 6 0 0.069755 9.649393 2.729937 27 6 0 1.178920 9.295018 1.966148 28 6 0 1.283334 9.734478 0.658317 29 6 0 0.320490 10.524945 0.057870 30 6 0 -0.791305 10.885729 0.808383 31 6 0 -0.893040 10.445745 2.114689 32 1 0 4.018749 11.847705 6.081338 33 1 0 0.825708 12.618024 3.526333 34 1 0 0.912956 7.973619 5.322930 35 1 0 -2.207702 8.974698 4.140634 36 1 0 -2.744115 7.002885 8.934737 37 1 0 -1.027602 6.782110 10.475279 38 1 0 0.628831 5.770818 11.980415 39 1 0 3.191754 4.967849 8.624699 40 1 0 1.511320 5.963692 7.112579 41 1 0 1.953976 8.677615 2.398853 42 1 0 0.440834 10.847494 -0.969068 43 1 0 -1.579811 11.502669 0.394578 44 1 0 -0.929711 11.081073 4.841296 45 1 0 -0.240076 10.104657 6.146838 46 1 0 -0.486709 6.499193 3.616860 47 1 0 -2.259825 6.513976 3.627435 48 1 0 -1.377198 7.427807 2.397700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917562 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647886 4.234222 4.799682 0.000000 5 N 5.481939 3.871697 5.596525 2.847478 0.000000 6 N 5.976843 5.175461 6.190117 3.085406 1.352495 7 N 7.665583 5.320888 5.657973 4.505893 2.188579 8 N 2.551367 5.245454 7.415753 2.764502 4.375080 9 N 9.342045 12.661553 13.163550 9.005563 10.139529 10 C 7.254350 5.838170 6.175192 4.068835 2.084555 11 C 6.630390 4.015134 5.259208 3.819494 1.343580 12 C 4.117874 2.996521 5.825858 2.421321 1.449151 13 C 4.045191 2.869730 4.882091 1.407210 2.499279 14 C 2.847100 2.994431 5.875224 2.438831 3.849270 15 C 3.697790 3.804191 5.594949 2.960216 5.057033 16 C 1.734587 4.218120 7.165869 2.938792 4.277823 17 C 1.718397 6.332667 9.531583 4.986702 5.953427 18 C 2.540047 6.338184 8.789527 4.083499 5.354881 19 C 8.187439 11.551513 12.267391 7.977052 9.148202 20 C 3.984823 7.620114 9.490342 4.756824 6.053803 21 C 4.699705 8.700212 10.839973 6.072896 7.038373 22 C 6.072310 9.922780 11.637825 6.957300 7.940218 23 C 6.758219 10.190972 11.223810 6.761015 7.982481 24 C 6.291561 9.292058 9.927159 5.610087 7.129431 25 C 4.977355 7.977253 8.988987 4.476289 6.115855 26 C 5.273538 2.370014 3.620750 2.360542 3.013030 27 C 6.427557 3.618475 2.346085 2.654381 3.657321 28 C 7.590257 4.070346 1.346305 4.037219 4.668898 29 C 7.835847 3.614009 2.350033 4.948380 5.139670 30 C 6.923877 2.343800 3.605848 4.797116 4.700962 31 C 5.610517 1.356969 4.059853 3.683378 3.672787 32 H 8.042557 6.912380 6.818189 4.792369 3.126616 33 H 6.810665 3.414271 5.070641 4.312043 2.133346 34 H 4.119039 4.772523 5.744946 0.977272 3.239240 35 H 2.847490 2.277998 6.220679 3.355037 4.117419 36 H 2.453657 7.245870 10.610177 6.049573 6.881723 37 H 4.423414 8.706317 11.364046 6.572965 7.289783 38 H 6.768949 10.780668 12.683507 7.976615 8.785340 39 H 7.115227 9.734323 9.769801 5.797419 7.454807 40 H 4.919293 7.364936 7.984465 3.632088 5.624401 41 H 6.569823 4.507258 2.584587 2.261004 3.778043 42 H 8.867451 4.502992 2.590841 5.991345 6.107015 43 H 7.360073 2.554592 4.506142 5.763561 5.427193 44 H 4.183894 2.295704 6.144188 3.359258 2.073761 45 H 3.538194 3.824543 6.766967 2.722162 2.044085 46 H 4.193717 4.642475 5.468671 2.622913 5.180896 47 H 3.433626 4.388282 6.570019 3.939666 5.961083 48 H 4.592874 3.472168 4.882118 3.366738 5.264976 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445447 6.432297 0.000000 9 N 9.148963 11.236790 7.628257 0.000000 10 C 1.317531 1.358384 5.738702 9.920611 0.000000 11 C 2.200636 1.319478 5.665626 11.311620 2.087733 12 C 2.439810 3.603078 3.364711 10.017484 3.477164 13 C 3.301367 4.419057 2.967199 10.000021 4.296939 14 C 4.615414 5.900612 2.476452 10.045427 5.733861 15 C 5.743487 6.938288 3.180584 10.374790 6.788618 16 C 4.729364 6.442420 1.300655 8.885592 5.999040 17 C 6.068442 8.067867 2.302816 7.749418 7.380593 18 C 5.263808 7.382194 1.381662 6.857085 6.566945 19 C 8.224571 10.370140 6.488163 1.157400 9.081535 20 C 5.637247 7.870890 2.467399 5.383595 6.858441 21 C 6.540820 8.785785 3.729554 4.825826 7.716642 22 C 7.254937 9.499990 4.874468 3.505099 8.323109 23 C 7.173981 9.384087 5.086556 2.591376 8.151143 24 C 6.357983 8.530748 4.254261 3.505678 7.339433 25 C 5.537142 7.735450 2.876110 4.827062 6.652191 26 C 4.023314 4.375625 4.426854 11.337587 4.658117 27 C 4.395857 4.489838 5.188401 11.515017 4.783786 28 C 5.476608 5.062898 6.534337 12.830380 5.627664 29 C 6.166637 5.514151 7.205117 13.913651 6.297648 30 C 5.907858 5.417559 6.682014 13.776848 6.202413 31 C 4.903354 4.866213 5.356597 12.553528 5.430344 32 H 2.098287 2.150987 6.361093 9.624430 1.081058 33 H 3.229561 2.145914 6.159649 12.257476 3.146780 34 H 3.249716 5.038623 1.920254 8.151127 4.392322 35 H 5.092183 6.131806 3.316643 10.936986 6.147897 36 H 6.943306 8.962416 3.345265 7.701446 8.239928 37 H 6.911488 9.106822 4.065523 5.629609 8.110414 38 H 8.082533 10.305719 5.830635 3.487251 9.117790 39 H 6.613513 8.677654 4.894417 3.488349 7.476098 40 H 5.131562 7.227826 2.532287 5.640029 6.225434 41 H 4.191327 4.563383 4.939787 10.716845 4.592951 42 H 7.112009 6.238067 8.277743 14.915935 7.120654 43 H 6.701285 6.082811 7.437761 14.683433 6.967511 44 H 3.265998 3.955292 4.073830 10.944668 4.121077 45 H 2.527105 4.182701 2.756231 9.189180 3.751153 46 H 5.641189 6.969261 3.005550 9.657307 6.671620 47 H 6.641801 7.926106 3.474311 10.554137 7.748230 48 H 6.090591 6.952400 4.187106 11.338886 6.994828 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390897 1.551717 0.000000 14 C 4.799092 2.544447 1.563226 0.000000 15 C 5.897737 3.918832 2.562542 1.535151 0.000000 16 C 5.462597 2.976844 2.526402 1.506936 2.481674 17 C 7.239161 4.809167 4.825291 3.916773 4.665035 18 C 6.686321 4.391013 4.275043 3.672863 4.350983 19 C 10.358208 8.947764 8.922495 8.919795 9.277938 20 C 7.391527 5.362234 5.284936 4.937169 5.489376 21 C 8.368379 6.395485 6.522008 6.142988 6.775342 22 C 9.240765 7.469374 7.586143 7.340207 7.892893 23 C 9.242080 7.658060 7.620209 7.538624 7.942909 24 C 8.367388 6.821676 6.596242 6.599923 6.886162 25 C 7.399721 5.630702 5.345131 5.240332 5.575305 26 C 3.313112 2.515593 1.525463 2.537325 2.998017 27 C 3.738607 3.583924 2.536354 3.621036 3.662673 28 C 4.396257 4.719032 3.806062 4.763664 4.651953 29 C 4.696318 5.076519 4.348396 5.118542 5.091926 30 C 4.359229 4.386266 3.844258 4.417088 4.634285 31 C 3.669145 3.103767 2.557283 3.122678 3.614987 32 H 3.131435 4.463971 5.221956 6.637853 7.638960 33 H 1.080374 2.860665 3.597873 4.874964 5.922391 34 H 4.401358 2.663895 1.930569 2.482078 3.077279 35 H 4.910094 2.738189 2.163838 1.091726 2.153322 36 H 8.162079 5.770309 5.884824 4.952560 5.661554 37 H 8.608953 6.547706 6.810672 6.305302 7.047605 38 H 10.072638 8.327347 8.545165 8.269042 8.869982 39 H 8.617331 7.278198 6.938192 7.076305 7.229254 40 H 6.859489 5.149621 4.633956 4.619271 4.804841 41 H 4.034313 3.830416 2.733403 3.865112 3.816599 42 H 5.526354 6.123470 5.431204 6.168421 6.054744 43 H 4.999829 5.062608 4.689741 5.088638 5.345058 44 H 2.720410 1.089663 2.184899 2.813170 4.225212 45 H 3.297674 1.089281 2.176740 2.737670 4.183382 46 H 6.079513 4.222577 2.784016 2.169331 1.091277 47 H 6.848217 4.710780 3.511999 2.171237 1.091848 48 H 5.883980 4.244497 2.834323 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605466 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717579 3.027146 2.500937 3.716518 1.399110 22 C 5.973066 4.402212 3.771734 2.451991 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542389 4.933604 3.763194 2.452139 2.418940 25 C 4.161016 3.753899 2.487154 3.717392 1.398328 26 C 3.869693 6.254455 5.761965 10.288615 6.767449 27 C 4.877324 7.243321 6.561831 10.530619 7.377983 28 C 6.126864 8.530675 7.910495 11.866273 8.755306 29 C 6.576014 8.989326 8.553995 12.910303 9.549340 30 C 5.870132 8.219036 7.962919 12.723017 9.093146 31 C 4.531432 6.861588 6.611900 11.479362 7.764590 32 H 6.785373 7.984057 7.082174 8.879630 7.163106 33 H 5.739890 7.647417 7.230504 11.273925 8.085396 34 H 2.440859 4.190199 3.175596 7.094738 3.780945 35 H 2.120347 4.267092 4.331986 9.797986 5.703130 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820245 2.742037 2.723898 4.581618 2.158302 38 H 6.858817 5.066168 4.644152 2.672938 3.401457 39 H 6.184475 5.870676 4.631904 2.673274 3.401496 40 H 3.784518 4.022153 2.686835 4.590174 2.148067 41 H 4.899784 7.145642 6.290698 9.775357 6.920514 42 H 7.639175 10.054597 9.629525 13.928277 10.619143 43 H 6.510894 8.775350 8.659501 13.611559 9.864692 44 H 3.387657 5.160733 5.010499 9.858931 6.122982 45 H 2.569506 3.956052 3.547165 8.105944 4.479167 46 H 2.769338 4.791527 4.198240 8.597406 5.102218 47 H 2.685142 4.464762 4.392184 9.447909 5.588112 48 H 3.436932 5.698763 5.407222 10.257794 6.537317 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410198 2.784513 2.405881 1.384470 0.000000 26 C 8.031931 9.070958 9.025996 7.925376 6.718704 27 C 8.702531 9.609480 9.366230 8.152173 7.069797 28 C 10.082634 10.990901 10.725157 9.490154 8.430828 29 C 10.839174 11.846394 11.706893 10.527274 9.387421 30 C 10.316654 11.422774 11.445319 10.360641 9.133113 31 C 8.963123 10.092012 10.174025 9.140597 7.882430 32 H 7.931277 8.369764 8.092853 7.334868 6.839160 33 H 9.088228 10.046317 10.106795 9.216422 8.167952 34 H 5.105333 5.995991 5.839455 4.726921 3.539278 35 H 6.797053 8.065464 8.393866 7.543036 6.170824 36 H 2.929228 4.246290 5.260324 5.271261 4.275216 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403496 3.868129 39 H 3.868039 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263976 9.056681 8.681820 7.414854 6.433375 42 H 11.915892 12.912375 12.744494 11.544449 10.426046 43 H 11.040894 12.199096 12.305217 11.267219 10.007202 44 H 7.076913 8.229123 8.540056 7.772009 6.543505 45 H 5.409945 6.503146 6.798020 6.086264 4.904906 46 H 6.455331 7.445024 7.325352 6.172311 4.940658 47 H 6.782555 7.941420 8.097207 7.135629 5.821590 48 H 7.837356 8.942431 8.944967 7.838035 6.554893 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626635 5.613878 6.430970 7.190896 7.201811 33 H 3.165198 3.687995 4.092649 4.082458 3.605944 34 H 3.200441 3.617294 4.999642 5.880573 5.636136 35 H 2.762624 4.037350 4.989101 5.046185 4.094157 36 H 7.308995 8.318972 9.601097 10.029730 9.215616 37 H 8.331616 9.142688 10.508551 11.151169 10.504494 38 H 10.046256 10.630528 12.013695 12.839154 12.369050 39 H 8.149353 8.192203 9.477661 10.607358 10.582101 40 H 5.905087 6.139541 7.478522 8.484811 8.322945 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375448 2.163437 1.083323 44 H 2.739795 3.987830 4.920183 4.975284 4.040013 45 H 3.460993 4.488566 5.708035 6.129144 5.423378 46 H 3.319645 3.649082 4.727906 5.433660 5.217473 47 H 4.007903 4.724302 5.633939 5.957155 5.405167 48 H 2.671984 3.194754 3.927419 4.236652 3.850510 31 32 33 34 35 31 C 0.000000 32 H 6.467261 0.000000 33 H 3.108959 4.161364 0.000000 34 H 4.434619 5.022915 4.980549 0.000000 35 H 2.827856 7.126654 4.780457 3.484034 0.000000 36 H 7.860841 8.794913 8.574628 5.230836 5.211450 37 H 9.129063 8.392415 9.261776 5.633130 6.806453 38 H 11.022867 9.122456 10.880923 7.018203 8.931570 39 H 9.437856 7.381397 9.492981 5.012908 8.081820 40 H 7.130824 6.478601 7.590214 2.756934 5.632915 41 H 3.363411 5.279532 4.251003 3.182697 4.521242 42 H 3.383811 7.969324 4.846807 6.933347 6.052368 43 H 2.132492 7.987625 4.103465 6.554138 4.562654 44 H 2.799888 5.158748 2.678216 3.644676 2.561446 45 H 4.098893 4.602184 3.784171 2.559225 3.028731 46 H 4.242275 7.414808 6.258651 2.653991 3.060111 47 H 4.428918 8.595976 6.840331 3.882242 2.514208 48 H 3.069602 7.888025 5.750214 3.754956 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316987 0.000000 38 H 4.708600 2.455996 0.000000 39 H 6.282678 4.951682 4.298159 0.000000 40 H 4.744356 4.292281 4.950941 2.470237 0.000000 41 H 8.221591 8.815407 10.100090 7.352252 5.457154 42 H 11.090999 12.233426 13.910323 11.583529 9.503182 43 H 9.723063 11.144915 13.113498 11.541516 9.239420 44 H 6.056396 7.087484 9.032988 8.286864 6.107777 45 H 4.864523 5.513159 7.319002 6.656129 4.598656 46 H 5.799086 6.885529 8.469003 6.399575 4.061888 47 H 5.351731 6.962990 8.869548 7.555320 5.164356 48 H 6.691926 8.110883 9.929663 8.105692 5.719900 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478592 5.974386 4.513720 0.000000 45 H 4.571401 7.186902 6.069416 1.770147 0.000000 46 H 3.490846 6.387393 6.050846 4.763309 4.411461 47 H 4.893554 6.870282 5.983380 4.909281 4.829054 48 H 3.557913 5.131727 4.545112 4.417891 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724517 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4534072547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000053 0.000014 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 5.48D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2274 2144. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000058 0.000000589 0.000000194 2 9 0.000000449 0.000001080 0.000000555 3 9 -0.000000370 0.000000406 -0.000000104 4 8 -0.000000148 0.000000039 -0.000000147 5 7 0.000000665 -0.000000250 0.000000635 6 7 0.000000615 -0.000000493 0.000000009 7 7 0.000001163 -0.000000373 0.000000599 8 7 -0.000000157 0.000000165 -0.000000180 9 7 -0.000000548 -0.000001991 -0.000001168 10 6 0.000000926 -0.000000837 0.000000271 11 6 0.000000776 -0.000000333 0.000000449 12 6 0.000000686 0.000000377 0.000000403 13 6 -0.000000055 0.000000304 0.000000171 14 6 -0.000000121 0.000000679 0.000000163 15 6 -0.000000663 0.000000788 -0.000000093 16 6 -0.000000179 0.000000508 0.000000167 17 6 -0.000000086 0.000000238 0.000000062 18 6 -0.000000136 -0.000000109 -0.000000119 19 6 -0.000000195 -0.000001932 -0.000000762 20 6 -0.000000278 -0.000000521 -0.000000301 21 6 -0.000000122 -0.000000661 -0.000000386 22 6 -0.000000360 -0.000000987 -0.000000508 23 6 -0.000000322 -0.000001319 -0.000000804 24 6 -0.000000506 -0.000001104 -0.000000962 25 6 -0.000000419 -0.000000789 -0.000000557 26 6 0.000000191 0.000000528 0.000000104 27 6 -0.000000267 0.000000355 0.000000121 28 6 -0.000000117 0.000000509 0.000000183 29 6 -0.000000014 0.000000990 0.000000296 30 6 0.000000107 0.000001173 0.000000573 31 6 0.000000030 0.000000957 0.000000643 32 1 0.000000990 -0.000001130 0.000000187 33 1 0.000000906 0.000000266 0.000000620 34 1 -0.000000169 -0.000000162 -0.000000107 35 1 0.000000002 0.000000901 0.000000370 36 1 -0.000000063 0.000000187 0.000000060 37 1 0.000000062 -0.000000534 -0.000000153 38 1 -0.000000066 -0.000001231 -0.000000467 39 1 -0.000000604 -0.000001343 -0.000000937 40 1 -0.000000512 -0.000000625 -0.000000588 41 1 -0.000000311 0.000000086 -0.000000151 42 1 -0.000000031 0.000001120 0.000000369 43 1 0.000000273 0.000001463 0.000000727 44 1 0.000000632 0.000000425 0.000000611 45 1 0.000000496 0.000000009 0.000000319 46 1 -0.000000741 0.000000550 -0.000000269 47 1 -0.000000733 0.000001038 -0.000000081 48 1 -0.000000618 0.000000994 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001991 RMS 0.000000617 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 0.000000069 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 92 DE= -3.18D-11 DEPred=-7.92D-11 R= 4.02D-01 Trust test= 4.02D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00156 0.00258 0.00304 0.00442 0.00582 Eigenvalues --- 0.00839 0.00999 0.01380 0.01606 0.01665 Eigenvalues --- 0.01828 0.01945 0.02014 0.02125 0.02132 Eigenvalues --- 0.02177 0.02189 0.02217 0.02223 0.02234 Eigenvalues --- 0.02237 0.02246 0.02258 0.02264 0.02281 Eigenvalues --- 0.02295 0.02299 0.02320 0.02373 0.02474 Eigenvalues --- 0.02513 0.02645 0.02886 0.03248 0.04388 Eigenvalues --- 0.04699 0.04992 0.05194 0.05483 0.05545 Eigenvalues --- 0.05620 0.05996 0.06716 0.07000 0.07223 Eigenvalues --- 0.07899 0.08372 0.08555 0.09569 0.12748 Eigenvalues --- 0.15189 0.15675 0.15870 0.15963 0.15992 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16022 Eigenvalues --- 0.16028 0.16067 0.16315 0.17354 0.17786 Eigenvalues --- 0.18881 0.19434 0.21384 0.22021 0.22292 Eigenvalues --- 0.22764 0.23049 0.23353 0.23515 0.23764 Eigenvalues --- 0.24124 0.24532 0.24783 0.24978 0.25002 Eigenvalues --- 0.25129 0.25697 0.25783 0.26061 0.27506 Eigenvalues --- 0.28958 0.29534 0.30083 0.30821 0.32258 Eigenvalues --- 0.32815 0.33312 0.34119 0.34600 0.34680 Eigenvalues --- 0.34759 0.34984 0.35044 0.35201 0.35522 Eigenvalues --- 0.35546 0.35579 0.35606 0.35644 0.35702 Eigenvalues --- 0.35940 0.36025 0.36083 0.36294 0.36636 Eigenvalues --- 0.38568 0.40447 0.41119 0.42515 0.42813 Eigenvalues --- 0.43423 0.43958 0.46111 0.46352 0.46787 Eigenvalues --- 0.47128 0.47312 0.47612 0.47919 0.48330 Eigenvalues --- 0.48672 0.49386 0.50806 0.51596 0.51948 Eigenvalues --- 0.53012 0.53529 0.54055 0.56562 0.60204 Eigenvalues --- 0.64951 0.67046 1.30776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-9.86725253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52432 0.47568 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 0.00000 0.00000 3.27789 R2 3.24730 0.00000 -0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 -0.00000 0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 0.00000 2.65924 R6 1.84678 0.00000 -0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 0.00000 -0.00000 0.00000 -0.00000 2.53900 R9 2.73850 -0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 0.00000 -0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 -0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 0.00000 0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 -0.00000 0.00000 2.04290 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 -0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 -0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 0.00000 -0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 0.00000 2.06306 R26 2.06222 0.00000 -0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 0.00000 -0.00000 0.00000 2.70982 R33 2.64393 -0.00000 -0.00000 0.00000 -0.00000 2.64393 R34 2.64246 0.00000 -0.00000 0.00000 -0.00000 2.64246 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 0.00000 2.04823 R37 2.64230 0.00000 -0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 0.00000 -0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 -0.00000 0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 0.00000 2.61332 R48 2.62497 0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 0.00000 2.61191 R51 2.04718 0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 0.00000 -0.00000 0.00000 -0.00000 1.86281 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 -0.00000 0.00000 -0.00000 2.11318 A5 2.25997 0.00000 0.00000 -0.00000 0.00000 2.25997 A6 1.79151 0.00000 -0.00000 0.00000 0.00000 1.79151 A7 1.78797 -0.00000 -0.00000 0.00000 -0.00000 1.78797 A8 1.96045 -0.00000 0.00000 -0.00000 0.00000 1.96045 A9 2.00639 -0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 -0.00000 0.00000 2.12462 A11 2.15215 0.00000 -0.00000 0.00000 -0.00000 2.15215 A12 1.92917 -0.00000 0.00000 -0.00000 0.00000 1.92917 A13 2.14576 0.00000 -0.00000 0.00000 0.00000 2.14576 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 0.00000 -0.00000 0.00000 0.00000 1.89735 A17 1.85714 0.00000 -0.00000 0.00000 -0.00000 1.85714 A18 1.92679 0.00000 -0.00000 0.00000 -0.00000 1.92679 A19 1.91597 -0.00000 0.00000 -0.00000 0.00000 1.91597 A20 1.89647 -0.00000 0.00000 -0.00000 0.00000 1.89647 A21 1.91525 -0.00000 0.00000 -0.00000 0.00000 1.91525 A22 1.92452 -0.00000 -0.00000 0.00000 0.00000 1.92452 A23 1.86985 0.00000 0.00000 -0.00000 -0.00000 1.86985 A24 1.91185 0.00000 -0.00000 0.00000 0.00000 1.91186 A25 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A26 1.92793 0.00000 -0.00000 0.00000 0.00000 1.92793 A27 1.94766 -0.00000 -0.00000 0.00000 0.00000 1.94766 A28 1.93272 -0.00000 0.00000 -0.00000 0.00000 1.93272 A29 1.88246 0.00000 -0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90145 -0.00000 -0.00000 0.00000 0.00000 1.90145 A32 1.89019 -0.00000 0.00000 -0.00000 -0.00000 1.89019 A33 1.92382 -0.00000 0.00000 -0.00000 -0.00000 1.92382 A34 1.92587 0.00000 -0.00000 0.00000 0.00000 1.92587 A35 1.93359 0.00000 -0.00000 0.00000 0.00000 1.93359 A36 1.89594 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.680011D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978069 7.926368 6.673568 2 9 0 -1.989409 10.819181 2.821722 3 9 0 2.367560 9.376287 -0.054900 4 8 0 1.084475 8.418423 4.469823 5 7 0 1.125883 11.197385 5.089316 6 7 0 2.143111 10.918373 5.935863 7 7 0 2.702448 12.622675 4.566945 8 7 0 -0.492327 7.381527 6.489971 9 7 0 3.769291 4.254805 11.990200 10 6 0 3.060303 11.796325 5.583946 11 6 0 1.480566 12.212773 4.284087 12 6 0 -0.101826 10.427929 5.115864 13 6 0 -0.055095 9.191349 4.179642 14 6 0 -1.351179 8.339216 4.373837 15 6 0 -1.368896 7.117874 3.443945 16 6 0 -1.478320 7.879538 5.803309 17 6 0 -2.193857 7.228651 8.034117 18 6 0 -0.874530 7.012749 7.765477 19 6 0 2.985397 4.722606 11.278690 20 6 0 0.121027 6.429869 8.682276 21 6 0 -0.114491 6.371372 10.060179 22 6 0 0.818191 5.810081 10.914169 23 6 0 2.013901 5.301942 10.397296 24 6 0 2.264457 5.362011 9.023830 25 6 0 1.322526 5.922478 8.178017 26 6 0 0.069751 9.649394 2.729937 27 6 0 1.178914 9.295016 1.966146 28 6 0 1.283330 9.734481 0.658317 29 6 0 0.320490 10.524956 0.057874 30 6 0 -0.791304 10.885743 0.808389 31 6 0 -0.893040 10.445753 2.114693 32 1 0 4.018757 11.847669 6.081356 33 1 0 0.825731 12.618010 3.526338 34 1 0 0.912952 7.973613 5.322926 35 1 0 -2.207707 8.974702 4.140636 36 1 0 -2.744125 7.002848 8.934722 37 1 0 -1.027606 6.782110 10.475273 38 1 0 0.628835 5.770839 11.980414 39 1 0 3.191764 4.967873 8.624701 40 1 0 1.511322 5.963697 7.112577 41 1 0 1.953968 8.677607 2.398848 42 1 0 0.440835 10.847509 -0.969063 43 1 0 -1.579806 11.502687 0.394587 44 1 0 -0.929705 11.081072 4.841299 45 1 0 -0.240079 10.104648 6.146839 46 1 0 -0.486724 6.499194 3.616846 47 1 0 -2.259840 6.513982 3.627426 48 1 0 -1.377214 7.427816 2.397692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917574 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647889 4.234222 4.799680 0.000000 5 N 5.481955 3.871701 5.596527 2.847475 0.000000 6 N 5.976854 5.175464 6.190125 3.085406 1.352495 7 N 7.665600 5.320894 5.657971 4.505885 2.188579 8 N 2.551367 5.245452 7.415751 2.764499 4.375067 9 N 9.342045 12.661542 13.163543 9.005555 10.139488 10 C 7.254363 5.838175 6.175198 4.068831 2.084555 11 C 6.630408 4.015139 5.259203 3.819486 1.343579 12 C 4.117891 2.996521 5.825858 2.421321 1.449150 13 C 4.045197 2.869730 4.882091 1.407210 2.499279 14 C 2.847100 2.994432 5.875223 2.438831 3.849270 15 C 3.697779 3.804191 5.594949 2.960217 5.057033 16 C 1.734587 4.218124 7.165868 2.938792 4.277822 17 C 1.718397 6.332674 9.531582 4.986704 5.953434 18 C 2.540047 6.338185 8.789525 4.083498 5.354874 19 C 8.187440 11.551503 12.267385 7.977044 9.148164 20 C 3.984823 7.620111 9.490339 4.756821 6.053785 21 C 4.699705 8.700206 10.839969 6.072893 7.038353 22 C 6.072311 9.922771 11.637819 6.957295 7.940191 23 C 6.758219 10.190964 11.223804 6.761008 7.982449 24 C 6.291560 9.292051 9.927154 5.610080 7.129400 25 C 4.977354 7.977249 8.988983 4.476284 6.115831 26 C 5.273543 2.370014 3.620750 2.360542 3.013032 27 C 6.427559 3.618475 2.346085 2.654379 3.657323 28 C 7.590259 4.070346 1.346305 4.037218 4.668900 29 C 7.835851 3.614009 2.350033 4.948379 5.139672 30 C 6.923884 2.343800 3.605849 4.797115 4.700964 31 C 5.610525 1.356969 4.059853 3.683378 3.672790 32 H 8.042567 6.912384 6.818198 4.792366 3.126617 33 H 6.810687 3.414277 5.070628 4.312034 2.133346 34 H 4.119043 4.772523 5.744945 0.977273 3.239231 35 H 2.847491 2.278001 6.220681 3.355037 4.117419 36 H 2.453658 7.245878 10.610177 6.049575 6.881734 37 H 4.423414 8.706311 11.364042 6.572963 7.289767 38 H 6.768950 10.780658 12.683502 7.976609 8.785312 39 H 7.115227 9.734317 9.769796 5.797411 7.454772 40 H 4.919293 7.364936 7.984463 3.632083 5.624379 41 H 6.569823 4.507258 2.584587 2.261002 3.778045 42 H 8.867456 4.502992 2.590841 5.991344 6.107017 43 H 7.360081 2.554592 4.506142 5.763560 5.427195 44 H 4.183917 2.295703 6.144185 3.359258 2.073760 45 H 3.538211 3.824541 6.766968 2.722165 2.044085 46 H 4.193706 4.642474 5.468668 2.622914 5.180895 47 H 3.433608 4.388283 6.570019 3.939667 5.961083 48 H 4.592865 3.472167 4.882119 3.366741 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445430 6.432281 0.000000 9 N 9.148912 11.236731 7.628256 0.000000 10 C 1.317531 1.358383 5.738685 9.920548 0.000000 11 C 2.200636 1.319478 5.665612 11.311573 2.087734 12 C 2.439810 3.603078 3.364703 10.017460 3.477164 13 C 3.301368 4.419054 2.967195 10.000010 4.296938 14 C 4.615413 5.900610 2.476452 10.045427 5.733859 15 C 5.743487 6.938286 3.180592 10.374806 6.788617 16 C 4.729360 6.442418 1.300655 8.885591 5.999036 17 C 6.068444 8.067873 2.302816 7.749419 7.380595 18 C 5.263796 7.382184 1.381663 6.857085 6.566932 19 C 8.224523 10.370085 6.488162 1.157399 9.081477 20 C 5.637223 7.870866 2.467399 5.383595 6.858414 21 C 6.540793 8.785759 3.729552 4.825826 7.716612 22 C 7.254901 9.499953 4.874467 3.505099 8.323068 23 C 7.173938 9.384041 5.086555 2.591376 8.151093 24 C 6.357942 8.530703 4.254262 3.505678 7.339385 25 C 5.537110 7.735416 2.876111 4.827062 6.652154 26 C 4.023319 4.375625 4.426851 11.337577 4.658121 27 C 4.395863 4.489835 5.188398 11.515009 4.783790 28 C 5.476615 5.062897 6.534335 12.830371 5.627669 29 C 6.166643 5.514152 7.205116 13.913642 6.297653 30 C 5.907863 5.417562 6.682012 13.776838 6.202418 31 C 4.903358 4.866216 5.356595 12.553518 5.430349 32 H 2.098287 2.150987 6.361074 9.624357 1.081058 33 H 3.229561 2.145915 6.159638 12.257434 3.146781 34 H 3.249707 5.038608 1.920252 8.151119 4.392309 35 H 5.092182 6.131808 3.316642 10.936982 6.147897 36 H 6.943311 8.962426 3.345266 7.701447 8.239934 37 H 6.911466 9.106802 4.065520 5.629609 8.110391 38 H 8.082496 10.305681 5.830633 3.487251 9.117748 39 H 6.613469 8.677604 4.894418 3.488350 7.476044 40 H 5.131533 7.227795 2.532290 5.640030 6.225401 41 H 4.191334 4.563379 4.939784 10.716838 4.592955 42 H 7.112016 6.238068 8.277742 14.915926 7.120660 43 H 6.701289 6.082815 7.437760 14.683422 6.967516 44 H 3.265997 3.955293 4.073825 10.944645 4.121077 45 H 2.527104 4.182701 2.756221 9.189156 3.751152 46 H 5.641189 6.969256 3.005560 9.657329 6.671618 47 H 6.641801 7.926104 3.474321 10.554160 7.748228 48 H 6.090594 6.952399 4.187113 11.338902 6.994830 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390894 1.551717 0.000000 14 C 4.799091 2.544447 1.563226 0.000000 15 C 5.897734 3.918833 2.562543 1.535152 0.000000 16 C 5.462596 2.976846 2.526402 1.506936 2.481674 17 C 7.239170 4.809176 4.825294 3.916773 4.665031 18 C 6.686314 4.391011 4.275042 3.672864 4.350987 19 C 10.358165 8.947742 8.922485 8.919795 9.277953 20 C 7.391508 5.362224 5.284932 4.937169 5.489384 21 C 8.368358 6.395472 6.522002 6.142987 6.775349 22 C 9.240735 7.469356 7.586135 7.340206 7.892903 23 C 9.242043 7.658040 7.620201 7.538624 7.942923 24 C 8.367352 6.821658 6.596235 6.599924 6.886177 25 C 7.399694 5.630688 5.345125 5.240334 5.575318 26 C 3.313109 2.515593 1.525463 2.537325 2.998017 27 C 3.738602 3.583924 2.536353 3.621035 3.662673 28 C 4.396252 4.719031 3.806062 4.763664 4.651952 29 C 4.696316 5.076518 4.348396 5.118543 5.091926 30 C 4.359229 4.386265 3.844258 4.417090 4.634286 31 C 3.669146 3.103767 2.557283 3.122679 3.614987 32 H 3.131435 4.463971 5.221956 6.637852 7.638960 33 H 1.080375 2.860666 3.597869 4.874964 5.922388 34 H 4.401346 2.663891 1.930569 2.482081 3.077287 35 H 4.910096 2.738188 2.163838 1.091726 2.153322 36 H 8.162092 5.770321 5.884828 4.952560 5.661548 37 H 8.608938 6.547696 6.810666 6.305299 7.047609 38 H 10.072607 8.327329 8.545156 8.269040 8.869991 39 H 8.617291 7.278179 6.938184 7.076307 7.229271 40 H 6.859464 5.149610 4.633952 4.619275 4.804856 41 H 4.034306 3.830417 2.733403 3.865111 3.816598 42 H 5.526352 6.123469 5.431204 6.168422 6.054745 43 H 4.999831 5.062607 4.689741 5.088640 5.345059 44 H 2.720411 1.089663 2.184899 2.813172 4.225214 45 H 3.297674 1.089281 2.176740 2.737669 4.183382 46 H 6.079508 4.222578 2.784016 2.169331 1.091277 47 H 6.848215 4.710781 3.511999 2.171237 1.091848 48 H 5.883979 4.244497 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699689 0.000000 20 C 3.598320 2.533151 1.473568 4.226195 0.000000 21 C 4.717578 3.027147 2.500937 3.716518 1.399110 22 C 5.973065 4.402213 3.771734 2.451991 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542389 4.933603 3.763194 2.452139 2.418940 25 C 4.161017 3.753897 2.487154 3.717392 1.398328 26 C 3.869693 6.254458 5.761964 10.288606 6.767445 27 C 4.877323 7.243322 6.561829 10.530611 7.377980 28 C 6.126864 8.530676 7.910493 11.866265 8.755303 29 C 6.576015 8.989328 8.553995 12.910295 9.549337 30 C 5.870134 8.219040 7.962919 12.723008 9.093143 31 C 4.531434 6.861592 6.611900 11.479352 7.764587 32 H 6.785368 7.984058 7.082159 8.879563 7.163075 33 H 5.739892 7.647429 7.230500 11.273886 8.085381 34 H 2.440860 4.190201 3.175595 7.094730 3.780942 35 H 2.120346 4.267092 4.331985 9.797983 5.703128 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820243 2.742040 2.723898 4.581619 2.158302 38 H 6.858815 5.066169 4.644152 2.672938 3.401457 39 H 6.184475 5.870675 4.631904 2.673275 3.401496 40 H 3.784520 4.022151 2.686835 4.590174 2.148067 41 H 4.899782 7.145641 6.290696 9.775350 6.920510 42 H 7.639177 10.054600 9.629525 13.928269 10.619141 43 H 6.510897 8.775355 8.659502 13.611549 9.864690 44 H 3.387663 5.160747 5.010500 9.858911 6.122976 45 H 2.569507 3.956062 3.547162 8.105922 4.479157 46 H 2.769338 4.791523 4.198246 8.597426 5.102230 47 H 2.685141 4.464754 4.392188 9.447930 5.588122 48 H 3.436932 5.698759 5.407225 10.257809 6.537325 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031926 9.070950 9.025988 7.925369 6.718700 27 C 8.702526 9.609474 9.366223 8.152167 7.069793 28 C 10.082630 10.990895 10.725151 9.490149 8.430824 29 C 10.839169 11.846388 11.706886 10.527269 9.387418 30 C 10.316649 11.422767 11.445312 10.360635 9.133110 31 C 8.963117 10.092004 10.174017 9.140591 7.882427 32 H 7.931242 8.369717 8.092796 7.334813 6.839118 33 H 9.088211 10.046292 10.106763 9.216391 8.167929 34 H 5.105329 5.995985 5.839448 4.726914 3.539272 35 H 6.797049 8.065459 8.393863 7.543035 6.170823 36 H 2.929231 4.246293 5.260325 5.271260 4.275214 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868129 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263972 9.056676 8.681814 7.414848 6.433370 42 H 11.915887 12.912369 12.744488 11.544444 10.426043 43 H 11.040888 12.199088 12.305209 11.267213 10.007200 44 H 7.076903 8.229109 8.540039 7.771994 6.543495 45 H 5.409931 6.503128 6.798000 6.086246 4.904892 46 H 6.455342 7.445039 7.325370 6.172330 4.940675 47 H 6.782564 7.941434 8.097225 7.135648 5.821607 48 H 7.837363 8.942440 8.944980 7.838049 6.554906 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626640 5.613884 6.430978 7.190903 7.201817 33 H 3.165193 3.687984 4.092637 4.082449 3.605940 34 H 3.200441 3.617293 4.999642 5.880574 5.636137 35 H 2.762625 4.037352 4.989103 5.046189 4.094160 36 H 7.308999 8.318973 9.601098 10.029733 9.215621 37 H 8.331611 9.142683 10.508546 11.151165 10.504489 38 H 10.046248 10.630521 12.013689 12.839147 12.369042 39 H 8.149347 8.192196 9.477655 10.607352 10.582096 40 H 5.905085 6.139538 7.478520 8.484811 8.322945 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739793 3.987828 4.920179 4.975280 4.040009 45 H 3.460993 4.488567 5.708036 6.129143 5.423376 46 H 3.319643 3.649079 4.727903 5.433658 5.217471 47 H 4.007903 4.724302 5.633939 5.957157 5.405169 48 H 2.671985 3.194755 3.927420 4.236653 3.850511 31 32 33 34 35 31 C 0.000000 32 H 6.467266 0.000000 33 H 3.108958 4.161364 0.000000 34 H 4.434619 5.022902 4.980538 0.000000 35 H 2.827859 7.126653 4.780461 3.484036 0.000000 36 H 7.860846 8.794917 8.574645 5.230838 5.211450 37 H 9.129057 8.392388 9.261764 5.633127 6.806447 38 H 11.022857 9.122408 10.880897 7.018197 8.931564 39 H 9.437849 7.381335 9.492945 5.012901 8.081820 40 H 7.130823 6.478563 7.590193 2.756930 5.632918 41 H 3.363411 5.279537 4.250991 3.182696 4.521242 42 H 3.383811 7.969332 4.846798 6.933347 6.052372 43 H 2.132492 7.987632 4.103464 6.554139 4.562659 44 H 2.799885 5.158748 2.678218 3.644674 2.561448 45 H 4.098892 4.602184 3.784173 2.559223 3.028727 46 H 4.242274 7.414807 6.258645 2.654000 3.060111 47 H 4.428919 8.595974 6.840330 3.882249 2.514208 48 H 3.069603 7.888028 5.750211 3.754964 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316994 0.000000 38 H 4.708604 2.455996 0.000000 39 H 6.282676 4.951682 4.298159 0.000000 40 H 4.744353 4.292282 4.950941 2.470237 0.000000 41 H 8.221590 8.815403 10.100084 7.352246 5.457150 42 H 11.091003 12.233422 13.910316 11.583524 9.503182 43 H 9.723070 11.144909 13.113488 11.541510 9.239420 44 H 6.056414 7.087477 9.032972 8.286847 6.107769 45 H 4.864535 5.513148 7.318983 6.656111 4.598645 46 H 5.799080 6.885536 8.469017 6.399596 4.061906 47 H 5.351720 6.962995 8.869561 7.555343 5.164374 48 H 6.691921 8.110886 9.929671 8.105709 5.719915 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478591 5.974382 4.513717 0.000000 45 H 4.571403 7.186901 6.069414 1.770147 0.000000 46 H 3.490842 6.387391 6.050845 4.763310 4.411462 47 H 4.893552 6.870284 5.983383 4.909283 4.829053 48 H 3.557914 5.131729 4.545113 4.417891 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299188 0.0724520 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4539740790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000027 -0.000006 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2934 2797. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 123. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2210 1158. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000072 0.000000783 0.000000256 2 9 0.000000220 0.000001120 0.000000721 3 9 -0.000000452 0.000000461 0.000000017 4 8 -0.000000189 0.000000071 -0.000000040 5 7 0.000000580 -0.000000226 0.000000378 6 7 0.000000810 -0.000000689 0.000000345 7 7 0.000000754 -0.000000553 0.000000640 8 7 -0.000000074 -0.000000139 -0.000000113 9 7 -0.000000525 -0.000002151 -0.000001199 10 6 0.000000958 -0.000000638 0.000000126 11 6 0.000001194 0.000000056 0.000000322 12 6 0.000000470 0.000000289 0.000000376 13 6 0.000000243 0.000000138 0.000000272 14 6 -0.000000160 0.000000557 0.000000135 15 6 -0.000000578 0.000000817 -0.000000089 16 6 -0.000000495 0.000000578 0.000000060 17 6 -0.000000043 0.000000376 0.000000117 18 6 -0.000000236 -0.000000135 -0.000000192 19 6 -0.000000346 -0.000001758 -0.000000824 20 6 -0.000000195 -0.000000473 -0.000000303 21 6 -0.000000074 -0.000000629 -0.000000284 22 6 -0.000000234 -0.000001101 -0.000000513 23 6 -0.000000386 -0.000001346 -0.000000755 24 6 -0.000000491 -0.000001145 -0.000000851 25 6 -0.000000371 -0.000000801 -0.000000605 26 6 -0.000000040 0.000000574 0.000000196 27 6 -0.000000116 0.000000426 0.000000016 28 6 -0.000000076 0.000000612 -0.000000058 29 6 -0.000000093 0.000000917 0.000000442 30 6 0.000000156 0.000001095 0.000000525 31 6 0.000000314 0.000000911 0.000000280 32 1 0.000000942 -0.000001146 0.000000207 33 1 0.000000932 0.000000160 0.000000700 34 1 -0.000000217 -0.000000119 -0.000000206 35 1 -0.000000019 0.000000908 0.000000336 36 1 -0.000000025 0.000000244 0.000000070 37 1 0.000000042 -0.000000498 -0.000000174 38 1 -0.000000066 -0.000001262 -0.000000512 39 1 -0.000000626 -0.000001370 -0.000000933 40 1 -0.000000525 -0.000000595 -0.000000564 41 1 -0.000000275 0.000000126 -0.000000103 42 1 -0.000000040 0.000001081 0.000000409 43 1 0.000000270 0.000001381 0.000000732 44 1 0.000000589 0.000000447 0.000000635 45 1 0.000000520 0.000000020 0.000000359 46 1 -0.000000749 0.000000567 -0.000000265 47 1 -0.000000728 0.000001052 -0.000000073 48 1 -0.000000621 0.000001010 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002151 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000086 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 93 DE= 3.64D-11 DEPred=-1.68D-11 R=-2.17D+00 Trust test=-2.17D+00 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00220 0.00286 0.00330 0.00436 0.00575 Eigenvalues --- 0.00846 0.01023 0.01343 0.01585 0.01652 Eigenvalues --- 0.01834 0.01954 0.02072 0.02125 0.02134 Eigenvalues --- 0.02178 0.02188 0.02215 0.02226 0.02235 Eigenvalues --- 0.02238 0.02240 0.02261 0.02264 0.02282 Eigenvalues --- 0.02295 0.02303 0.02313 0.02372 0.02495 Eigenvalues --- 0.02514 0.02732 0.02873 0.03234 0.04356 Eigenvalues --- 0.04677 0.04966 0.05180 0.05465 0.05539 Eigenvalues --- 0.05617 0.06010 0.06738 0.06964 0.07231 Eigenvalues --- 0.07442 0.08367 0.08567 0.09550 0.12714 Eigenvalues --- 0.15132 0.15372 0.15860 0.15962 0.15985 Eigenvalues --- 0.15993 0.16001 0.16001 0.16004 0.16017 Eigenvalues --- 0.16023 0.16063 0.16302 0.17347 0.17545 Eigenvalues --- 0.18841 0.19386 0.21278 0.22023 0.22114 Eigenvalues --- 0.22782 0.23043 0.23257 0.23449 0.23765 Eigenvalues --- 0.24106 0.24556 0.24837 0.24966 0.25002 Eigenvalues --- 0.25198 0.25612 0.25793 0.26017 0.26911 Eigenvalues --- 0.28697 0.29519 0.30132 0.30527 0.31870 Eigenvalues --- 0.33022 0.33262 0.34096 0.34587 0.34689 Eigenvalues --- 0.34735 0.34930 0.34958 0.35284 0.35521 Eigenvalues --- 0.35542 0.35573 0.35599 0.35633 0.35706 Eigenvalues --- 0.35948 0.36017 0.36064 0.36290 0.36673 Eigenvalues --- 0.38298 0.40320 0.40949 0.42546 0.42785 Eigenvalues --- 0.43360 0.43772 0.46111 0.46217 0.46747 Eigenvalues --- 0.47109 0.47313 0.47537 0.47877 0.48266 Eigenvalues --- 0.48646 0.49220 0.50447 0.51404 0.51862 Eigenvalues --- 0.52951 0.53221 0.54053 0.56274 0.60061 Eigenvalues --- 0.64328 0.66993 1.30682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.93494130D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20252126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 -0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 -0.00000 0.00000 -0.00000 -0.00000 2.25997 A6 1.79151 -0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 -0.00000 0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.89735 -0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 -0.00000 0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86985 -0.00000 0.00000 0.00000 0.00000 1.86985 A24 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A25 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A26 1.92793 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 0.00000 0.00000 -0.00000 -0.00000 1.94766 A28 1.93272 0.00000 0.00000 -0.00000 -0.00000 1.93272 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 -0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90145 0.00000 0.00000 0.00000 0.00000 1.90145 A32 1.89019 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92382 -0.00000 0.00000 0.00000 0.00000 1.92382 A34 1.92587 -0.00000 0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A37 1.89557 0.00000 0.00000 -0.00000 -0.00000 1.89557 A38 1.88809 0.00000 0.00000 0.00000 0.00000 1.88809 A39 1.98330 -0.00000 0.00000 0.00000 0.00000 1.98331 A40 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0.00000 0.00061 D121 3.13817 0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 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 0.000060 0.000004 NO Predicted change in Energy=-5.936176D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978036 7.926467 6.673609 2 9 0 -1.989421 10.819142 2.821694 3 9 0 2.367594 9.376291 -0.054879 4 8 0 1.084493 8.418459 4.469848 5 7 0 1.125853 11.197435 5.089296 6 7 0 2.143088 10.918453 5.935844 7 7 0 2.702384 12.622758 4.566913 8 7 0 -0.492319 7.381524 6.489979 9 7 0 3.769247 4.254648 11.990160 10 6 0 3.060260 11.796424 5.583920 11 6 0 1.480513 12.212825 4.284059 12 6 0 -0.101841 10.427956 5.115856 13 6 0 -0.055087 9.191365 4.179649 14 6 0 -1.351160 8.339215 4.373847 15 6 0 -1.368848 7.117856 3.443975 16 6 0 -1.478305 7.879563 5.803325 17 6 0 -2.193830 7.228741 8.034156 18 6 0 -0.874516 7.012780 7.765496 19 6 0 2.985364 4.722484 11.278662 20 6 0 0.121031 6.429866 8.682285 21 6 0 -0.114470 6.371382 10.060191 22 6 0 0.818200 5.810054 10.914169 23 6 0 2.013881 5.301862 10.397281 24 6 0 2.264421 5.361920 9.023812 25 6 0 1.322502 5.922424 8.178010 26 6 0 0.069762 9.649392 2.729938 27 6 0 1.178936 9.295025 1.966161 28 6 0 1.283352 9.734473 0.658325 29 6 0 0.320500 10.524920 0.057864 30 6 0 -0.791305 10.885695 0.808367 31 6 0 -0.893041 10.445724 2.114677 32 1 0 4.018713 11.847793 6.081329 33 1 0 0.825667 12.618041 3.526308 34 1 0 0.912962 7.973638 5.322945 35 1 0 -2.207696 8.974684 4.140626 36 1 0 -2.744092 7.002972 8.934773 37 1 0 -1.027563 6.782158 10.475296 38 1 0 0.628856 5.770820 11.980417 39 1 0 3.191707 4.967742 8.624671 40 1 0 1.511285 5.963633 7.112567 41 1 0 1.953999 8.677638 2.398877 42 1 0 0.440846 10.847459 -0.969077 43 1 0 -1.579817 11.502618 0.394551 44 1 0 -0.929733 11.081079 4.841283 45 1 0 -0.240087 10.104685 6.146834 46 1 0 -0.486669 6.499193 3.616897 47 1 0 -2.259785 6.513955 3.627457 48 1 0 -1.377159 7.427780 2.397717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917538 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647877 4.234222 4.799682 0.000000 5 N 5.481896 3.871700 5.596519 2.847478 0.000000 6 N 5.976805 5.175464 6.190107 3.085407 1.352495 7 N 7.665539 5.320888 5.657968 4.505898 2.188579 8 N 2.551367 5.245460 7.415751 2.764507 4.375108 9 N 9.342045 12.661580 13.163542 9.005572 10.139613 10 C 7.254309 5.838172 6.175183 4.068840 2.084555 11 C 6.630345 4.015134 5.259203 3.819497 1.343580 12 C 4.117832 2.996525 5.825857 2.421319 1.449150 13 C 4.045174 2.869730 4.882091 1.407210 2.499279 14 C 2.847103 2.994427 5.875225 2.438832 3.849271 15 C 3.697820 3.804190 5.594954 2.960213 5.057033 16 C 1.734586 4.218115 7.165870 2.938792 4.277821 17 C 1.718397 6.332655 9.531582 4.986694 5.953405 18 C 2.540047 6.338185 8.789524 4.083496 5.354892 19 C 8.187439 11.551538 12.267384 7.977060 9.148280 20 C 3.984823 7.620123 9.490337 4.756825 6.053838 21 C 4.699706 8.700221 10.839962 6.072888 7.038394 22 C 6.072311 9.922795 11.637813 6.957296 7.940257 23 C 6.758219 10.190992 11.223802 6.761021 7.982549 24 C 6.291559 9.292078 9.927157 5.610102 7.129516 25 C 4.977353 7.977268 8.988987 4.476305 6.115927 26 C 5.273527 2.370014 3.620750 2.360543 3.013028 27 C 6.427553 3.618475 2.346085 2.654381 3.657315 28 C 7.590254 4.070346 1.346305 4.037220 4.668893 29 C 7.835840 3.614009 2.350033 4.948380 5.139667 30 C 6.923864 2.343800 3.605848 4.797116 4.700961 31 C 5.610501 1.356969 4.059853 3.683378 3.672787 32 H 8.042518 6.912381 6.818179 4.792374 3.126616 33 H 6.810619 3.414270 5.070639 4.312047 2.133346 34 H 4.119028 4.772523 5.744944 0.977272 3.239256 35 H 2.847488 2.277993 6.220677 3.355038 4.117420 36 H 2.453658 7.245855 10.610176 6.049563 6.881693 37 H 4.423416 8.706321 11.364031 6.572949 7.289778 38 H 6.768951 10.780684 12.683493 7.976606 8.785369 39 H 7.115225 9.734347 9.769803 5.797444 7.454912 40 H 4.919290 7.364951 7.984471 3.632119 5.624488 41 H 6.569822 4.507258 2.584588 2.261004 3.778036 42 H 8.867446 4.502993 2.590840 5.991346 6.107012 43 H 7.360058 2.554592 4.506142 5.763561 5.427193 44 H 4.183843 2.295711 6.144190 3.359257 2.073761 45 H 3.538148 3.824549 6.766965 2.722159 2.044085 46 H 4.193747 4.642475 5.468679 2.622910 5.180894 47 H 3.433674 4.388279 6.570023 3.939664 5.961083 48 H 4.592902 3.472169 4.882120 3.366734 5.264975 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445481 6.432328 0.000000 9 N 9.149067 11.236906 7.628256 0.000000 10 C 1.317531 1.358383 5.738737 9.920734 0.000000 11 C 2.200636 1.319478 5.665652 11.311715 2.087733 12 C 2.439810 3.603078 3.364734 10.017540 3.477164 13 C 3.301367 4.419058 2.967207 10.000039 4.296940 14 C 4.615417 5.900613 2.476448 10.045421 5.733864 15 C 5.743487 6.938289 3.180560 10.374742 6.788619 16 C 4.729366 6.442420 1.300655 8.885591 5.999042 17 C 6.068422 8.067843 2.302816 7.749418 7.380571 18 C 5.263824 7.382208 1.381662 6.857085 6.566962 19 C 8.224668 10.370244 6.488162 1.157399 9.081647 20 C 5.637292 7.870932 2.467398 5.383595 6.858489 21 C 6.540846 8.785810 3.729554 4.825827 7.716669 22 C 7.254984 9.500039 4.874468 3.505100 8.323161 23 C 7.174065 9.384175 5.086555 2.591376 8.151238 24 C 6.358092 8.530857 4.254260 3.505677 7.339554 25 C 5.537235 7.735539 2.876108 4.827062 6.652291 26 C 4.023311 4.375624 4.426858 11.337600 4.658115 27 C 4.395849 4.489834 5.188402 11.515020 4.783781 28 C 5.476600 5.062894 6.534337 12.830379 5.627657 29 C 6.166631 5.514147 7.205118 13.913657 6.297643 30 C 5.907856 5.417557 6.682016 13.776862 6.202410 31 C 4.903353 4.866212 5.356601 12.553546 5.430343 32 H 2.098287 2.150987 6.361129 9.624572 1.081058 33 H 3.229561 2.145914 6.159671 12.257561 3.146780 34 H 3.249736 5.038643 1.920256 8.151136 4.392344 35 H 5.092187 6.131806 3.316646 10.936991 6.147900 36 H 6.943277 8.962382 3.345265 7.701445 8.239897 37 H 6.911482 9.106816 4.065523 5.629610 8.110408 38 H 8.082567 10.305756 5.830635 3.487253 9.117829 39 H 6.613649 8.677794 4.894415 3.488348 7.476252 40 H 5.131675 7.227933 2.532284 5.640030 6.225555 41 H 4.191317 4.563379 4.939788 10.716841 4.592944 42 H 7.112004 6.238063 8.277742 14.915939 7.120648 43 H 6.701284 6.082809 7.437763 14.683451 6.967510 44 H 3.265998 3.955291 4.073848 10.944725 4.121076 45 H 2.527105 4.182700 2.756261 9.189241 3.751152 46 H 5.641187 6.969264 3.005519 9.657243 6.671622 47 H 6.641803 7.926107 3.474283 10.554075 7.748232 48 H 6.090589 6.952400 4.187086 11.338837 6.994828 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390898 1.551717 0.000000 14 C 4.799092 2.544448 1.563227 0.000000 15 C 5.897737 3.918833 2.562542 1.535151 0.000000 16 C 5.462594 2.976840 2.526400 1.506936 2.481675 17 C 7.239137 4.809144 4.825281 3.916773 4.665046 18 C 6.686332 4.391019 4.275043 3.672861 4.350971 19 C 10.358294 8.947816 8.922511 8.919790 9.277892 20 C 7.391563 5.362258 5.284943 4.937165 5.489349 21 C 8.368400 6.395499 6.522009 6.142986 6.775323 22 C 9.240806 7.469400 7.586149 7.340204 7.892865 23 C 9.242152 7.658105 7.620223 7.538619 7.942868 24 C 8.367477 6.821733 6.596262 6.599916 6.886112 25 C 7.399795 5.630751 5.345149 5.240325 5.575259 26 C 3.313110 2.515593 1.525463 2.537325 2.998019 27 C 3.738603 3.583922 2.536354 3.621037 3.662677 28 C 4.396253 4.719031 3.806062 4.763665 4.651956 29 C 4.696315 5.076520 4.348396 5.118541 5.091928 30 C 4.359227 4.386268 3.844258 4.417086 4.634285 31 C 3.669144 3.103770 2.557283 3.122676 3.614987 32 H 3.131435 4.463971 5.221957 6.637857 7.638962 33 H 1.080375 2.860666 3.597873 4.874962 5.922390 34 H 4.401375 2.663904 1.930570 2.482072 3.077263 35 H 4.910093 2.738193 2.163839 1.091726 2.153322 36 H 8.162046 5.770281 5.884812 4.952561 5.661568 37 H 8.608949 6.547702 6.810665 6.305301 7.047598 38 H 10.072670 8.327367 8.545167 8.269041 8.869959 39 H 8.617443 7.278268 6.938219 7.076297 7.229195 40 H 6.859578 5.149681 4.633981 4.619261 4.804786 41 H 4.034308 3.830413 2.733403 3.865115 3.816604 42 H 5.526351 6.123471 5.431204 6.168420 6.054746 43 H 4.999828 5.062611 4.689741 5.088635 5.345057 44 H 2.720410 1.089663 2.184899 2.813168 4.225213 45 H 3.297674 1.089281 2.176740 2.737673 4.183383 46 H 6.079514 4.222576 2.784015 2.169331 1.091277 47 H 6.848217 4.710781 3.511999 2.171237 1.091848 48 H 5.883980 4.244498 2.834323 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605466 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717580 3.027147 2.500937 3.716518 1.399110 22 C 5.973067 4.402212 3.771734 2.451992 2.418991 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542387 4.933603 3.763193 2.452139 2.418940 25 C 4.161015 3.753898 2.487154 3.717392 1.398328 26 C 3.869692 6.254448 5.761964 10.288626 6.767452 27 C 4.877325 7.243317 6.561829 10.530621 7.377982 28 C 6.126864 8.530672 7.910492 11.866272 8.755304 29 C 6.576012 8.989321 8.553992 12.910308 9.549340 30 C 5.870129 8.219028 7.962917 12.723030 9.093149 31 C 4.531429 6.861579 6.611899 11.479378 7.764595 32 H 6.785377 7.984038 7.082193 8.879758 7.163158 33 H 5.739884 7.647392 7.230512 11.274001 8.085427 34 H 2.440855 4.190190 3.175592 7.094746 3.780946 35 H 2.120347 4.267094 4.331988 9.797991 5.703134 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820246 2.742039 2.723899 4.581619 2.158302 38 H 6.858818 5.066168 4.644152 2.672938 3.401456 39 H 6.184473 5.870675 4.631904 2.673274 3.401496 40 H 3.784514 4.022151 2.686833 4.590175 2.148067 41 H 4.899786 7.145639 6.290696 9.775353 6.920510 42 H 7.639174 10.054593 9.629522 13.928280 10.619142 43 H 6.510889 8.775341 8.659500 13.611575 9.864697 44 H 3.387648 5.160706 5.010502 9.858983 6.123004 45 H 2.569504 3.956026 3.547174 8.106002 4.479197 46 H 2.769338 4.791536 4.198223 8.597346 5.102182 47 H 2.685144 4.464781 4.392171 9.447851 5.588080 48 H 3.436932 5.698773 5.407210 10.257749 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031930 9.070960 9.026005 7.925389 6.718715 27 C 8.702524 9.609475 9.366231 8.152180 7.069804 28 C 10.082627 10.990895 10.725156 9.490157 8.430831 29 C 10.839171 11.846393 11.706896 10.527280 9.387425 30 C 10.316656 11.422780 11.445329 10.360652 9.133121 31 C 8.963126 10.092019 10.174038 9.140612 7.882442 32 H 7.931306 8.369823 8.092961 7.335005 6.839271 33 H 9.088247 10.046355 10.106859 9.216499 8.168015 34 H 5.105325 5.995988 5.839461 4.726937 3.539294 35 H 6.797060 8.065471 8.393871 7.543037 6.170824 36 H 2.929229 4.246291 5.260324 5.271260 4.275215 37 H 1.083876 2.131768 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263965 9.056671 8.681816 7.414858 6.433380 42 H 11.915888 12.912373 12.744496 11.544453 10.426048 43 H 11.040898 12.199105 12.305229 11.267231 10.007211 44 H 7.076927 8.229151 8.540101 7.772062 6.543549 45 H 5.409962 6.503177 6.798071 6.086327 4.904963 46 H 6.455301 7.444984 7.325296 6.172246 4.940599 47 H 6.782534 7.941388 8.097154 7.135564 5.821531 48 H 7.837338 8.942404 8.944926 7.837985 6.554850 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626633 5.613872 6.430963 7.190890 7.201808 33 H 3.165197 3.687993 4.092647 4.082457 3.605943 34 H 3.200441 3.617292 4.999640 5.880572 5.636135 35 H 2.762622 4.037350 4.989099 5.046182 4.094152 36 H 7.308987 8.318967 9.601093 10.029724 9.215607 37 H 8.331610 9.142676 10.508540 11.151163 10.504492 38 H 10.046256 10.630519 12.013687 12.839152 12.369055 39 H 8.149372 8.192215 9.477669 10.607367 10.582116 40 H 5.905103 6.139554 7.478531 8.484818 8.322954 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739798 3.987832 4.920186 4.975288 4.040019 45 H 3.460994 4.488564 5.708034 6.129145 5.423381 46 H 3.319648 3.649089 4.727913 5.433665 5.217475 47 H 4.007904 4.724306 5.633942 5.957156 5.405166 48 H 2.671986 3.194756 3.927421 4.236653 3.850511 31 32 33 34 35 31 C 0.000000 32 H 6.467260 0.000000 33 H 3.108958 4.161364 0.000000 34 H 4.434618 5.022938 4.980562 0.000000 35 H 2.827852 7.126658 4.780453 3.484032 0.000000 36 H 7.860830 8.794883 8.574595 5.230826 5.211451 37 H 9.129062 8.392408 9.261773 5.633115 6.806462 38 H 11.022873 9.122499 10.880953 7.018195 8.931579 39 H 9.437875 7.381574 9.493078 5.012932 8.081819 40 H 7.130837 6.478733 7.590288 2.756966 5.632911 41 H 3.363411 5.279524 4.251000 3.182695 4.521242 42 H 3.383811 7.969317 4.846806 6.933345 6.052364 43 H 2.132492 7.987623 4.103465 6.554137 4.562649 44 H 2.799893 5.158748 2.678217 3.644682 2.561447 45 H 4.098896 4.602183 3.784171 2.559233 3.028739 46 H 4.242277 7.414810 6.258653 2.653970 3.060111 47 H 4.428917 8.595979 6.840330 3.882226 2.514208 48 H 3.069604 7.888025 5.750214 3.754939 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316990 0.000000 38 H 4.708601 2.455996 0.000000 39 H 6.282677 4.951682 4.298159 0.000000 40 H 4.744354 4.292281 4.950942 2.470238 0.000000 41 H 8.221588 8.815390 10.100075 7.352262 5.457169 42 H 11.090994 12.233420 13.910320 11.583536 9.503187 43 H 9.723053 11.144916 13.113507 11.541531 9.239427 44 H 6.056361 7.087481 9.033011 8.286928 6.107827 45 H 4.864490 5.513155 7.319025 6.656205 4.598723 46 H 5.799100 6.885512 8.468967 6.399500 4.061817 47 H 5.351756 6.962988 8.869523 7.555242 5.164283 48 H 6.691941 8.110877 9.929640 8.105632 5.719847 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478592 5.974391 4.513727 0.000000 45 H 4.571396 7.186903 6.069420 1.770147 0.000000 46 H 3.490854 6.387398 6.050847 4.763308 4.411457 47 H 4.893558 6.870283 5.983378 4.909280 4.829056 48 H 3.557915 5.131729 4.545113 4.417894 4.744958 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299192 0.0724513 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4526732667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000072 0.000026 -0.000024 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 4.39D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2788 367. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000160 0.000000675 0.000000264 2 9 0.000000390 0.000001168 0.000000645 3 9 -0.000000260 0.000000375 -0.000000111 4 8 -0.000000015 -0.000000107 -0.000000086 5 7 0.000000737 -0.000000132 0.000000293 6 7 0.000000641 -0.000000476 0.000000485 7 7 0.000001203 -0.000000599 0.000000520 8 7 -0.000000296 0.000000239 -0.000000223 9 7 -0.000000461 -0.000002048 -0.000001104 10 6 0.000000970 -0.000000716 0.000000062 11 6 0.000000732 -0.000000093 0.000000601 12 6 0.000000465 0.000000090 0.000000310 13 6 -0.000000250 0.000000284 0.000000053 14 6 -0.000000139 0.000000891 0.000000164 15 6 -0.000000691 0.000000798 -0.000000030 16 6 0.000000230 0.000000219 0.000000086 17 6 -0.000000100 0.000000110 -0.000000048 18 6 -0.000000187 -0.000000027 0.000000031 19 6 -0.000000421 -0.000001820 -0.000000958 20 6 -0.000000237 -0.000000526 -0.000000420 21 6 -0.000000118 -0.000000756 -0.000000279 22 6 -0.000000220 -0.000001052 -0.000000521 23 6 -0.000000345 -0.000001307 -0.000000784 24 6 -0.000000462 -0.000001189 -0.000000750 25 6 -0.000000458 -0.000000687 -0.000000565 26 6 0.000000034 0.000000553 0.000000255 27 6 -0.000000140 0.000000359 0.000000086 28 6 -0.000000338 0.000000650 0.000000149 29 6 0.000000049 0.000000945 0.000000339 30 6 0.000000143 0.000001128 0.000000581 31 6 0.000000142 0.000000930 0.000000414 32 1 0.000000974 -0.000001140 0.000000198 33 1 0.000000907 0.000000237 0.000000679 34 1 -0.000000141 -0.000000169 -0.000000166 35 1 0.000000011 0.000000932 0.000000394 36 1 -0.000000061 0.000000261 0.000000055 37 1 0.000000085 -0.000000518 -0.000000152 38 1 -0.000000063 -0.000001221 -0.000000510 39 1 -0.000000628 -0.000001317 -0.000000938 40 1 -0.000000504 -0.000000618 -0.000000568 41 1 -0.000000289 0.000000069 -0.000000170 42 1 -0.000000062 0.000001108 0.000000406 43 1 0.000000288 0.000001425 0.000000731 44 1 0.000000637 0.000000494 0.000000584 45 1 0.000000504 -0.000000001 0.000000342 46 1 -0.000000722 0.000000535 -0.000000253 47 1 -0.000000732 0.000001039 -0.000000080 48 1 -0.000000642 0.000001004 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000057 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 94 DE= -4.55D-11 DEPred=-5.94D-11 R= 7.66D-01 Trust test= 7.66D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00220 0.00247 0.00304 0.00441 0.00615 Eigenvalues --- 0.00844 0.01013 0.01372 0.01601 0.01655 Eigenvalues --- 0.01832 0.01948 0.02052 0.02125 0.02130 Eigenvalues --- 0.02177 0.02189 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02260 0.02264 0.02282 Eigenvalues --- 0.02296 0.02301 0.02319 0.02373 0.02498 Eigenvalues --- 0.02513 0.02704 0.02883 0.03254 0.04354 Eigenvalues --- 0.04690 0.04985 0.05183 0.05467 0.05544 Eigenvalues --- 0.05617 0.06000 0.06738 0.06991 0.07316 Eigenvalues --- 0.07501 0.08376 0.08550 0.09552 0.12724 Eigenvalues --- 0.15175 0.15383 0.15862 0.15963 0.15986 Eigenvalues --- 0.15996 0.16001 0.16001 0.16004 0.16016 Eigenvalues --- 0.16023 0.16063 0.16301 0.17369 0.17615 Eigenvalues --- 0.18850 0.19428 0.21320 0.22023 0.22148 Eigenvalues --- 0.22692 0.23048 0.23325 0.23449 0.23760 Eigenvalues --- 0.24103 0.24560 0.24843 0.24969 0.25002 Eigenvalues --- 0.25188 0.25626 0.25809 0.25985 0.27213 Eigenvalues --- 0.28714 0.29510 0.30163 0.30525 0.32130 Eigenvalues --- 0.33013 0.33342 0.34117 0.34589 0.34685 Eigenvalues --- 0.34739 0.34928 0.34986 0.35258 0.35520 Eigenvalues --- 0.35541 0.35572 0.35601 0.35634 0.35712 Eigenvalues --- 0.35935 0.36028 0.36068 0.36294 0.36693 Eigenvalues --- 0.38404 0.40380 0.41042 0.42566 0.42777 Eigenvalues --- 0.43376 0.43937 0.46114 0.46229 0.46736 Eigenvalues --- 0.47102 0.47308 0.47508 0.47881 0.48204 Eigenvalues --- 0.48647 0.49160 0.50291 0.51384 0.51879 Eigenvalues --- 0.52949 0.53358 0.54053 0.56436 0.60048 Eigenvalues --- 0.64790 0.67022 1.30660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-7.86637232D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.61217 0.38783 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 -0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 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-0.00028 0.00000 -0.00000 0.00000 -0.00000 -0.00028 D98 -3.13392 -0.00000 -0.00000 0.00000 0.00000 -3.13392 D99 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D100 0.00427 -0.00000 0.00000 0.00000 0.00000 0.00427 D101 -3.12672 0.00000 0.00000 -0.00000 0.00000 -3.12672 D102 0.01492 0.00000 0.00000 -0.00000 0.00000 0.01492 D103 0.00018 -0.00000 0.00000 -0.00000 0.00000 0.00018 D104 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D105 -0.01164 0.00000 -0.00000 0.00000 -0.00000 -0.01164 D106 3.12677 -0.00000 -0.00000 0.00000 -0.00000 3.12677 D107 -3.13827 0.00000 -0.00000 0.00000 -0.00000 -3.13827 D108 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D110 -0.00036 0.00000 0.00000 -0.00000 0.00000 -0.00036 D111 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D112 3.14118 -0.00000 0.00000 -0.00000 0.00000 3.14118 D113 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 -0.00000 0.00000 0.00000 0.00049 D115 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D116 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D117 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D120 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 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 0.000022 0.000004 NO Predicted change in Energy=-2.305011D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978048 7.926432 6.673596 2 9 0 -1.989417 10.819156 2.821702 3 9 0 2.367583 9.376287 -0.054886 4 8 0 1.084487 8.418449 4.469841 5 7 0 1.125864 11.197421 5.089302 6 7 0 2.143096 10.918430 5.935851 7 7 0 2.702409 12.622727 4.566918 8 7 0 -0.492321 7.381529 6.489979 9 7 0 3.769261 4.254695 11.990173 10 6 0 3.060276 11.796392 5.583926 11 6 0 1.480533 12.212806 4.284063 12 6 0 -0.101835 10.427950 5.115858 13 6 0 -0.055090 9.191361 4.179647 14 6 0 -1.351167 8.339218 4.373845 15 6 0 -1.368867 7.117865 3.443967 16 6 0 -1.478309 7.879557 5.803322 17 6 0 -2.193839 7.228709 8.034143 18 6 0 -0.874520 7.012770 7.765491 19 6 0 2.985374 4.722521 11.278671 20 6 0 0.121031 6.429867 8.682283 21 6 0 -0.114480 6.371371 10.060188 22 6 0 0.818193 5.810053 10.914169 23 6 0 2.013887 5.301887 10.397287 24 6 0 2.264437 5.361958 9.023820 25 6 0 1.322515 5.922451 8.178015 26 6 0 0.069758 9.649393 2.729938 27 6 0 1.178929 9.295021 1.966156 28 6 0 1.283345 9.734474 0.658322 29 6 0 0.320497 10.524929 0.057866 30 6 0 -0.791305 10.885709 0.808372 31 6 0 -0.893041 10.445733 2.114681 32 1 0 4.018729 11.847753 6.081335 33 1 0 0.825692 12.618028 3.526312 34 1 0 0.912959 7.973632 5.322940 35 1 0 -2.207700 8.974693 4.140632 36 1 0 -2.744104 7.002926 8.934756 37 1 0 -1.027584 6.782127 10.475288 38 1 0 0.628841 5.770809 11.980415 39 1 0 3.191733 4.967800 8.624684 40 1 0 1.511306 5.963670 7.112574 41 1 0 1.953988 8.677628 2.398868 42 1 0 0.440842 10.847471 -0.969074 43 1 0 -1.579813 11.502639 0.394560 44 1 0 -0.929723 11.081079 4.841288 45 1 0 -0.240084 10.104676 6.146835 46 1 0 -0.486690 6.499196 3.616880 47 1 0 -2.259805 6.513966 3.627451 48 1 0 -1.377182 7.427794 2.397711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917553 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647882 4.234222 4.799681 0.000000 5 N 5.481920 3.871701 5.596522 2.847477 0.000000 6 N 5.976824 5.175465 6.190115 3.085409 1.352495 7 N 7.665564 5.320891 5.657964 4.505891 2.188579 8 N 2.551367 5.245458 7.415751 2.764504 4.375094 9 N 9.342045 12.661571 13.163542 9.005568 10.139576 10 C 7.254331 5.838173 6.175187 4.068836 2.084555 11 C 6.630371 4.015136 5.259199 3.819491 1.343580 12 C 4.117856 2.996524 5.825857 2.421320 1.449150 13 C 4.045183 2.869731 4.882091 1.407210 2.499279 14 C 2.847102 2.994429 5.875225 2.438832 3.849270 15 C 3.697803 3.804189 5.594953 2.960216 5.057033 16 C 1.734587 4.218119 7.165869 2.938792 4.277822 17 C 1.718397 6.332665 9.531582 4.986698 5.953419 18 C 2.540047 6.338187 8.789524 4.083498 5.354888 19 C 8.187439 11.551530 12.267384 7.977056 9.148246 20 C 3.984823 7.620122 9.490337 4.756824 6.053823 21 C 4.699706 8.700222 10.839966 6.072893 7.038389 22 C 6.072311 9.922792 11.637817 6.957299 7.940244 23 C 6.758219 10.190986 11.223803 6.761018 7.982519 24 C 6.291560 9.292069 9.927153 5.610093 7.129475 25 C 4.977354 7.977261 8.988982 4.476295 6.115891 26 C 5.273533 2.370014 3.620750 2.360542 3.013030 27 C 6.427556 3.618475 2.346085 2.654380 3.657318 28 C 7.590257 4.070346 1.346305 4.037219 4.668896 29 C 7.835845 3.614009 2.350033 4.948380 5.139670 30 C 6.923873 2.343800 3.605848 4.797116 4.700963 31 C 5.610512 1.356969 4.059853 3.683378 3.672789 32 H 8.042538 6.912383 6.818184 4.792371 3.126616 33 H 6.810647 3.414272 5.070630 4.312040 2.133346 34 H 4.119033 4.772524 5.744944 0.977273 3.239248 35 H 2.847489 2.277997 6.220680 3.355038 4.117419 36 H 2.453658 7.245867 10.610176 6.049568 6.881711 37 H 4.423416 8.706326 11.364039 6.572959 7.289788 38 H 6.768950 10.780682 12.683500 7.976612 8.785362 39 H 7.115226 9.734335 9.769795 5.797429 7.454859 40 H 4.919291 7.364943 7.984462 3.632100 5.624441 41 H 6.569823 4.507258 2.584588 2.261003 3.778039 42 H 8.867450 4.502992 2.590840 5.991345 6.107015 43 H 7.360068 2.554592 4.506142 5.763561 5.427195 44 H 4.183872 2.295709 6.144189 3.359258 2.073761 45 H 3.538173 3.824547 6.766966 2.722161 2.044085 46 H 4.193731 4.642473 5.468673 2.622912 5.180894 47 H 3.433647 4.388280 6.570023 3.939665 5.961083 48 H 4.592886 3.472166 4.882122 3.366739 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445464 6.432311 0.000000 9 N 9.149021 11.236852 7.628257 0.000000 10 C 1.317531 1.358383 5.738718 9.920678 0.000000 11 C 2.200636 1.319478 5.665638 11.311672 2.087733 12 C 2.439811 3.603078 3.364724 10.017518 3.477164 13 C 3.301369 4.419055 2.967203 10.000032 4.296939 14 C 4.615416 5.900611 2.476450 10.045424 5.733862 15 C 5.743489 6.938286 3.180572 10.374764 6.788619 16 C 4.729364 6.442419 1.300655 8.885592 5.999040 17 C 6.068433 8.067858 2.302816 7.749418 7.380584 18 C 5.263817 7.382202 1.381663 6.857085 6.566953 19 C 8.224625 10.370196 6.488163 1.157399 9.081595 20 C 5.637272 7.870912 2.467399 5.383595 6.858466 21 C 6.540837 8.785803 3.729554 4.825827 7.716660 22 C 7.254966 9.500021 4.874468 3.505100 8.323141 23 C 7.174027 9.384134 5.086555 2.591376 8.151194 24 C 6.358039 8.530801 4.254260 3.505678 7.339493 25 C 5.537188 7.735491 2.876109 4.827062 6.652239 26 C 4.023315 4.375622 4.426856 11.337594 4.658117 27 C 4.395856 4.489831 5.188400 11.515017 4.783783 28 C 5.476608 5.062892 6.534337 12.830378 5.627661 29 C 6.166638 5.514147 7.205117 13.913654 6.297646 30 C 5.907860 5.417558 6.682015 13.776856 6.202413 31 C 4.903357 4.866213 5.356600 12.553539 5.430346 32 H 2.098286 2.150987 6.361109 9.624506 1.081058 33 H 3.229561 2.145914 6.159659 12.257523 3.146780 34 H 3.249728 5.038629 1.920255 8.151132 4.392331 35 H 5.092185 6.131806 3.316644 10.936989 6.147898 36 H 6.943293 8.962403 3.345266 7.701446 8.239915 37 H 6.911491 9.106827 4.065523 5.629609 8.110417 38 H 8.082557 10.305746 5.830636 3.487252 9.117817 39 H 6.613582 8.677719 4.894416 3.488349 7.476172 40 H 5.131616 7.227872 2.532285 5.640030 6.225489 41 H 4.191325 4.563374 4.939786 10.716840 4.592946 42 H 7.112010 6.238062 8.277742 14.915936 7.120652 43 H 6.701287 6.082811 7.437763 14.683444 6.967513 44 H 3.265997 3.955293 4.073840 10.944703 4.121077 45 H 2.527104 4.182701 2.756247 9.189217 3.751152 46 H 5.641190 6.969258 3.005535 9.657273 6.671620 47 H 6.641803 7.926104 3.474296 10.554102 7.748231 48 H 6.090593 6.952399 4.187097 11.338861 6.994830 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390895 1.551717 0.000000 14 C 4.799091 2.544447 1.563226 0.000000 15 C 5.897734 3.918833 2.562542 1.535151 0.000000 16 C 5.462595 2.976843 2.526401 1.506936 2.481674 17 C 7.239153 4.809159 4.825287 3.916773 4.665039 18 C 6.686328 4.391019 4.275044 3.672862 4.350976 19 C 10.358255 8.947796 8.922505 8.919793 9.277913 20 C 7.391547 5.362249 5.284940 4.937167 5.489361 21 C 8.368396 6.395498 6.522011 6.142988 6.775331 22 C 9.240792 7.469393 7.586148 7.340206 7.892878 23 C 9.242119 7.658087 7.620218 7.538622 7.942887 24 C 8.367432 6.821707 6.596252 6.599919 6.886136 25 C 7.399756 5.630728 5.345139 5.240328 5.575281 26 C 3.313107 2.515594 1.525463 2.537325 2.998018 27 C 3.738599 3.583923 2.536354 3.621037 3.662676 28 C 4.396250 4.719031 3.806062 4.763665 4.651955 29 C 4.696313 5.076520 4.348396 5.118542 5.091927 30 C 4.359227 4.386268 3.844259 4.417088 4.634284 31 C 3.669144 3.103770 2.557283 3.122677 3.614986 32 H 3.131435 4.463971 5.221957 6.637855 7.638962 33 H 1.080375 2.860666 3.597870 4.874961 5.922387 34 H 4.401363 2.663900 1.930570 2.482075 3.077272 35 H 4.910093 2.738190 2.163838 1.091726 2.153322 36 H 8.162067 5.770299 5.884819 4.952560 5.661559 37 H 8.608960 6.547712 6.810672 6.305303 7.047600 38 H 10.072663 8.327364 8.545169 8.269042 8.869969 39 H 8.617384 7.278234 6.938204 7.076300 7.229224 40 H 6.859527 5.149649 4.633966 4.619265 4.804813 41 H 4.034304 3.830414 2.733403 3.865114 3.816603 42 H 5.526350 6.123470 5.431204 6.168421 6.054745 43 H 4.999829 5.062611 4.689741 5.088637 5.345056 44 H 2.720412 1.089663 2.184899 2.813169 4.225212 45 H 3.297674 1.089281 2.176740 2.737671 4.183382 46 H 6.079509 4.222576 2.784015 2.169331 1.091277 47 H 6.848215 4.710781 3.511999 2.171237 1.091848 48 H 5.883978 4.244498 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717580 3.027147 2.500937 3.716518 1.399110 22 C 5.973067 4.402212 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933604 3.763194 2.452139 2.418940 25 C 4.161015 3.753898 2.487154 3.717392 1.398328 26 C 3.869693 6.254453 5.761965 10.288621 6.767451 27 C 4.877324 7.243320 6.561830 10.530619 7.377982 28 C 6.126864 8.530674 7.910493 11.866271 8.755304 29 C 6.576014 8.989325 8.553994 12.910305 9.549340 30 C 5.870132 8.219034 7.962919 12.723025 9.093149 31 C 4.531432 6.861586 6.611901 11.479372 7.764594 32 H 6.785374 7.984048 7.082183 8.879698 7.163132 33 H 5.739887 7.647410 7.230510 11.273967 8.085414 34 H 2.440856 4.190195 3.175594 7.094742 3.780945 35 H 2.120347 4.267093 4.331987 9.797989 5.703132 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820247 2.742038 2.723899 4.581619 2.158302 38 H 6.858818 5.066168 4.644152 2.672938 3.401456 39 H 6.184473 5.870676 4.631904 2.673275 3.401496 40 H 3.784516 4.022153 2.686834 4.590174 2.148067 41 H 4.899784 7.145639 6.290696 9.775353 6.920510 42 H 7.639175 10.054596 9.629524 13.928278 10.619143 43 H 6.510893 8.775348 8.659502 13.611569 9.864696 44 H 3.387654 5.160724 5.010504 9.858963 6.122997 45 H 2.569505 3.956043 3.547173 8.105980 4.479187 46 H 2.769338 4.791530 4.198231 8.597374 5.102199 47 H 2.685142 4.464767 4.392175 9.447876 5.588093 48 H 3.436932 5.698766 5.407216 10.257771 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031932 9.070961 9.026001 7.925381 6.718708 27 C 8.702527 9.609478 9.366229 8.152173 7.069797 28 C 10.082631 10.990898 10.725155 9.490152 8.430826 29 C 10.839174 11.846395 11.706894 10.527274 9.387420 30 C 10.316658 11.422780 11.445325 10.360645 9.133115 31 C 8.963128 10.092019 10.174033 9.140604 7.882435 32 H 7.931295 8.369798 8.092910 7.334936 6.839213 33 H 9.088244 10.046343 10.106831 9.216460 8.167981 34 H 5.105330 5.995990 5.839458 4.726928 3.539284 35 H 6.797057 8.065468 8.393869 7.543035 6.170823 36 H 2.929228 4.246290 5.260324 5.271261 4.275216 37 H 1.083876 2.131768 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263970 9.056675 8.681815 7.414852 6.433373 42 H 11.915891 12.912375 12.744494 11.544448 10.426044 43 H 11.040900 12.199104 12.305225 11.267224 10.007206 44 H 7.076927 8.229144 8.540084 7.772038 6.543528 45 H 5.409960 6.503168 6.798051 6.086299 4.904937 46 H 6.455315 7.445002 7.325323 6.172277 4.940628 47 H 6.782540 7.941399 8.097176 7.135593 5.821558 48 H 7.837346 8.942417 8.944946 7.838009 6.554871 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626635 5.613876 6.430968 7.190895 7.201812 33 H 3.165192 3.687985 4.092639 4.082450 3.605940 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762624 4.037352 4.989102 5.046186 4.094156 36 H 7.308992 8.318970 9.601096 10.029729 9.215614 37 H 8.331616 9.142684 10.508547 11.151169 10.504498 38 H 10.046259 10.630525 12.013692 12.839156 12.369057 39 H 8.149360 8.192204 9.477660 10.607358 10.582106 40 H 5.905092 6.139543 7.478521 8.484810 8.322946 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739797 3.987831 4.920184 4.975287 4.040017 45 H 3.460993 4.488565 5.708035 6.129145 5.423380 46 H 3.319644 3.649084 4.727907 5.433660 5.217471 47 H 4.007904 4.724305 5.633942 5.957157 5.405167 48 H 2.671986 3.194758 3.927422 4.236653 3.850510 31 32 33 34 35 31 C 0.000000 32 H 6.467263 0.000000 33 H 3.108956 4.161364 0.000000 34 H 4.434619 5.022925 4.980552 0.000000 35 H 2.827856 7.126655 4.780455 3.484033 0.000000 36 H 7.860838 8.794900 8.574618 5.230831 5.211450 37 H 9.129067 8.392417 9.261784 5.633124 6.806459 38 H 11.022874 9.122485 10.880948 7.018200 8.931575 39 H 9.437863 7.381483 9.493025 5.012919 8.081818 40 H 7.130828 6.478661 7.590245 2.756947 5.632912 41 H 3.363411 5.279527 4.250992 3.182695 4.521243 42 H 3.383811 7.969323 4.846800 6.933345 6.052369 43 H 2.132492 7.987627 4.103464 6.554138 4.562653 44 H 2.799892 5.158748 2.678219 3.644680 2.561446 45 H 4.098895 4.602184 3.784173 2.559230 3.028733 46 H 4.242273 7.414809 6.258646 2.653982 3.060111 47 H 4.428918 8.595977 6.840328 3.882234 2.514209 48 H 3.069602 7.888027 5.750210 3.754950 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316988 0.000000 38 H 4.708600 2.455996 0.000000 39 H 6.282678 4.951682 4.298159 0.000000 40 H 4.744356 4.292282 4.950942 2.470237 0.000000 41 H 8.221589 8.815399 10.100082 7.352252 5.457156 42 H 11.090998 12.233426 13.910324 11.583528 9.503180 43 H 9.723061 11.144921 13.113507 11.541521 9.239421 44 H 6.056384 7.087491 9.033008 8.286897 6.107801 45 H 4.864511 5.513165 7.319022 6.656169 4.598689 46 H 5.799092 6.885519 8.468983 6.399536 4.061852 47 H 5.351739 6.962984 8.869531 7.555279 5.164318 48 H 6.691931 8.110879 9.929650 8.105662 5.719873 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478592 5.974389 4.513725 0.000000 45 H 4.571398 7.186903 6.069419 1.770147 0.000000 46 H 3.490849 6.387393 6.050843 4.763308 4.411459 47 H 4.893557 6.870284 5.983379 4.909281 4.829054 48 H 3.557918 5.131729 4.545111 4.417893 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724515 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4529242937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000020 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2960 2784. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000028 0.000000757 0.000000243 2 9 0.000000318 0.000001109 0.000000682 3 9 -0.000000364 0.000000424 -0.000000051 4 8 -0.000000216 -0.000000027 -0.000000033 5 7 0.000000880 0.000000070 0.000000268 6 7 0.000000641 -0.000000628 0.000000169 7 7 0.000000874 -0.000000265 0.000000266 8 7 -0.000000206 -0.000000099 -0.000000059 9 7 -0.000000464 -0.000002123 -0.000001115 10 6 0.000000959 -0.000001010 0.000000557 11 6 0.000000739 -0.000000261 0.000000507 12 6 0.000000418 0.000000164 0.000000393 13 6 0.000000171 0.000000381 0.000000134 14 6 -0.000000192 0.000000630 0.000000122 15 6 -0.000000565 0.000000798 -0.000000093 16 6 -0.000000181 0.000000490 0.000000058 17 6 -0.000000019 0.000000250 0.000000051 18 6 -0.000000149 -0.000000054 -0.000000135 19 6 -0.000000408 -0.000001755 -0.000000933 20 6 -0.000000220 -0.000000516 -0.000000393 21 6 -0.000000082 -0.000000676 -0.000000355 22 6 -0.000000158 -0.000001075 -0.000000495 23 6 -0.000000403 -0.000001313 -0.000000740 24 6 -0.000000489 -0.000001198 -0.000000794 25 6 -0.000000500 -0.000000730 -0.000000562 26 6 -0.000000019 0.000000543 0.000000246 27 6 -0.000000219 0.000000419 0.000000103 28 6 -0.000000124 0.000000570 0.000000084 29 6 -0.000000040 0.000000957 0.000000351 30 6 0.000000114 0.000001132 0.000000549 31 6 0.000000287 0.000000874 0.000000469 32 1 0.000001042 -0.000001089 0.000000215 33 1 0.000001005 0.000000157 0.000000744 34 1 -0.000000140 -0.000000111 -0.000000233 35 1 -0.000000033 0.000000930 0.000000354 36 1 -0.000000046 0.000000265 0.000000068 37 1 0.000000078 -0.000000468 -0.000000161 38 1 -0.000000035 -0.000001203 -0.000000527 39 1 -0.000000650 -0.000001381 -0.000000930 40 1 -0.000000542 -0.000000636 -0.000000561 41 1 -0.000000278 0.000000106 -0.000000153 42 1 -0.000000052 0.000001103 0.000000389 43 1 0.000000271 0.000001405 0.000000717 44 1 0.000000672 0.000000443 0.000000598 45 1 0.000000515 0.000000037 0.000000320 46 1 -0.000000772 0.000000559 -0.000000271 47 1 -0.000000758 0.000001035 -0.000000075 48 1 -0.000000634 0.000001011 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002123 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000070 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 95 DE= -2.68D-11 DEPred=-2.31D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00224 0.00296 0.00349 0.00436 0.00611 Eigenvalues --- 0.00847 0.01017 0.01350 0.01613 0.01649 Eigenvalues --- 0.01832 0.01947 0.02060 0.02125 0.02128 Eigenvalues --- 0.02177 0.02189 0.02215 0.02227 0.02234 Eigenvalues --- 0.02238 0.02242 0.02261 0.02264 0.02281 Eigenvalues --- 0.02296 0.02303 0.02322 0.02373 0.02499 Eigenvalues --- 0.02514 0.02692 0.02883 0.03257 0.04359 Eigenvalues --- 0.04688 0.04959 0.05181 0.05463 0.05537 Eigenvalues --- 0.05620 0.06011 0.06735 0.06941 0.07161 Eigenvalues --- 0.07454 0.08364 0.08559 0.09555 0.12706 Eigenvalues --- 0.15140 0.15370 0.15855 0.15963 0.15985 Eigenvalues --- 0.15994 0.16001 0.16001 0.16004 0.16016 Eigenvalues --- 0.16023 0.16063 0.16317 0.17357 0.17499 Eigenvalues --- 0.18850 0.19420 0.21380 0.22022 0.22114 Eigenvalues --- 0.22848 0.23064 0.23258 0.23477 0.23772 Eigenvalues --- 0.24113 0.24576 0.24851 0.24966 0.25003 Eigenvalues --- 0.25182 0.25647 0.25816 0.26010 0.27081 Eigenvalues --- 0.28745 0.29525 0.30152 0.30524 0.31972 Eigenvalues --- 0.32998 0.33346 0.34143 0.34577 0.34687 Eigenvalues --- 0.34732 0.34900 0.34977 0.35239 0.35519 Eigenvalues --- 0.35538 0.35571 0.35599 0.35630 0.35712 Eigenvalues --- 0.35929 0.36032 0.36041 0.36304 0.36679 Eigenvalues --- 0.38368 0.40369 0.40978 0.42586 0.42761 Eigenvalues --- 0.43363 0.43835 0.46096 0.46152 0.46714 Eigenvalues --- 0.47158 0.47304 0.47519 0.47876 0.48178 Eigenvalues --- 0.48643 0.49121 0.50407 0.51393 0.51881 Eigenvalues --- 0.52952 0.53354 0.54051 0.56394 0.60050 Eigenvalues --- 0.64681 0.67020 1.30570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.01653317D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24275208D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 -0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 -0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 -0.00000 0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 -0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 -0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 0.00000 0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 -0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 0.00000 0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 -0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 -0.00000 0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 0.00000 0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 -0.00000 0.00000 0.00000 0.00000 1.86985 A24 1.91185 -0.00000 0.00000 0.00000 0.00000 1.91186 A25 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A26 1.92793 0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 0.00000 0.00000 -0.00000 -0.00000 1.94766 A28 1.93272 -0.00000 0.00000 -0.00000 -0.00000 1.93272 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90145 -0.00000 0.00000 0.00000 0.00000 1.90145 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92382 0.00000 0.00000 0.00000 0.00000 1.92382 A34 1.92587 0.00000 0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A37 1.89557 0.00000 0.00000 -0.00000 -0.00000 1.89557 A38 1.88809 0.00000 0.00000 0.00000 0.00000 1.88809 A39 1.98331 -0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14199 0.00000 0.00000 0.00000 0.00000 2.14199 A41 2.15752 0.00000 0.00000 -0.00000 -0.00000 2.15751 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10941 -0.00000 0.00000 0.00000 0.00000 2.10941 A44 2.24536 -0.00000 0.00000 -0.00000 -0.00000 2.24536 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08638 0.00000 0.00000 -0.00000 -0.00000 2.08638 A47 2.20649 -0.00000 0.00000 -0.00000 -0.00000 2.20649 A48 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A49 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A50 2.07672 -0.00000 0.00000 0.00000 0.00000 2.07672 A51 2.10757 0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09802 -0.00000 0.00000 -0.00000 -0.00000 2.09802 A53 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08948 -0.00000 0.00000 -0.00000 -0.00000 2.08948 A55 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A56 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A59 2.09558 -0.00000 0.00000 0.00000 0.00000 2.09558 A60 2.08963 -0.00000 0.00000 -0.00000 -0.00000 2.08963 A61 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10734 0.00000 0.00000 -0.00000 -0.00000 2.10734 A64 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.09198 -0.00000 0.00000 0.00000 0.00000 2.09198 A66 2.10600 0.00000 0.00000 0.00000 0.00000 2.10600 A67 2.13522 -0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 A69 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A70 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09064 A71 2.10078 -0.00000 0.00000 0.00000 0.00000 2.10079 A72 2.06804 0.00000 0.00000 0.00000 0.00000 2.06804 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14053 -0.00000 0.00000 -0.00000 -0.00000 2.14053 A75 2.06137 -0.00000 0.00000 0.00000 0.00000 2.06137 A76 2.09964 0.00000 0.00000 -0.00000 -0.00000 2.09964 A77 2.12217 0.00000 0.00000 -0.00000 -0.00000 2.12217 A78 2.07931 -0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12245 0.00000 0.00000 -0.00000 -0.00000 2.12245 A80 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A81 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A82 2.05365 -0.00000 0.00000 0.00000 0.00000 2.05365 A83 2.15154 0.00000 0.00000 0.00000 0.00000 2.15154 A84 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D2 3.11345 0.00000 0.00000 0.00001 0.00001 3.11346 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11453 -0.00000 0.00000 0.00000 0.00000 -3.11453 D5 1.27072 -0.00000 0.00000 0.00001 0.00001 1.27073 D6 -0.83675 0.00000 0.00000 0.00001 0.00001 -0.83674 D7 -2.93556 -0.00000 0.00000 0.00001 0.00001 -2.93554 D8 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D9 3.11821 0.00000 0.00000 0.00001 0.00001 3.11821 D10 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 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0.00000 0.00061 D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.948266D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978031 7.926481 6.673613 2 9 0 -1.989425 10.819135 2.821688 3 9 0 2.367602 9.376298 -0.054874 4 8 0 1.084494 8.418466 4.469851 5 7 0 1.125845 11.197439 5.089299 6 7 0 2.143073 10.918464 5.935857 7 7 0 2.702377 12.622762 4.566921 8 7 0 -0.492319 7.381519 6.489976 9 7 0 3.769245 4.254632 11.990151 10 6 0 3.060245 11.796436 5.583936 11 6 0 1.480508 12.212826 4.284059 12 6 0 -0.101848 10.427958 5.115854 13 6 0 -0.055088 9.191366 4.179649 14 6 0 -1.351158 8.339211 4.373844 15 6 0 -1.368838 7.117850 3.443976 16 6 0 -1.478304 7.879563 5.803324 17 6 0 -2.193825 7.228756 8.034161 18 6 0 -0.874514 7.012784 7.765496 19 6 0 2.985363 4.722472 11.278654 20 6 0 0.121033 6.429865 8.682283 21 6 0 -0.114456 6.371406 10.060193 22 6 0 0.818214 5.810073 10.914169 23 6 0 2.013880 5.301854 10.397276 24 6 0 2.264408 5.361888 9.023803 25 6 0 1.322490 5.922397 8.178003 26 6 0 0.069762 9.649392 2.729938 27 6 0 1.178940 9.295029 1.966163 28 6 0 1.283357 9.734477 0.658328 29 6 0 0.320503 10.524919 0.057863 30 6 0 -0.791306 10.885691 0.808363 31 6 0 -0.893042 10.445720 2.114674 32 1 0 4.018694 11.847810 6.081352 33 1 0 0.825668 12.618035 3.526300 34 1 0 0.912963 7.973640 5.322945 35 1 0 -2.207696 8.974675 4.140619 36 1 0 -2.744085 7.002994 8.934781 37 1 0 -1.027537 6.782203 10.475301 38 1 0 0.628880 5.770858 11.980420 39 1 0 3.191683 4.967689 8.624658 40 1 0 1.511263 5.963589 7.112558 41 1 0 1.954004 8.677646 2.398882 42 1 0 0.440849 10.847457 -0.969077 43 1 0 -1.579819 11.502610 0.394545 44 1 0 -0.929741 11.081079 4.841279 45 1 0 -0.240096 10.104687 6.146833 46 1 0 -0.486657 6.499191 3.616902 47 1 0 -2.259773 6.513945 3.627457 48 1 0 -1.377147 7.427772 2.397718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917531 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647874 4.234222 4.799682 0.000000 5 N 5.481881 3.871702 5.596519 2.847476 0.000000 6 N 5.976785 5.175467 6.190117 3.085410 1.352494 7 N 7.665523 5.320894 5.657967 4.505893 2.188579 8 N 2.551367 5.245462 7.415750 2.764508 4.375112 9 N 9.342045 12.661584 13.163537 9.005571 10.139621 10 C 7.254290 5.838177 6.175192 4.068840 2.084555 11 C 6.630331 4.015139 5.259198 3.819491 1.343580 12 C 4.117818 2.996525 5.825856 2.421319 1.449150 13 C 4.045169 2.869730 4.882091 1.407209 2.499279 14 C 2.847104 2.994428 5.875225 2.438832 3.849271 15 C 3.697830 3.804192 5.594955 2.960213 5.057032 16 C 1.734586 4.218114 7.165870 2.938792 4.277818 17 C 1.718398 6.332651 9.531581 4.986691 5.953391 18 C 2.540047 6.338184 8.789522 4.083495 5.354887 19 C 8.187439 11.551541 12.267379 7.977059 9.148286 20 C 3.984823 7.620124 9.490334 4.756823 6.053837 21 C 4.699707 8.700216 10.839952 6.072879 7.038376 22 C 6.072312 9.922791 11.637803 6.957288 7.940243 23 C 6.758218 10.190995 11.223798 6.761020 7.982553 24 C 6.291558 9.292086 9.927160 5.610111 7.129538 25 C 4.977352 7.977276 8.988991 4.476315 6.115949 26 C 5.273523 2.370014 3.620750 2.360542 3.013029 27 C 6.427551 3.618475 2.346085 2.654381 3.657316 28 C 7.590253 4.070346 1.346304 4.037220 4.668894 29 C 7.835838 3.614009 2.350033 4.948380 5.139669 30 C 6.923861 2.343800 3.605848 4.797116 4.700964 31 C 5.610497 1.356969 4.059852 3.683378 3.672789 32 H 8.042497 6.912386 6.818193 4.792376 3.126617 33 H 6.810609 3.414275 5.070624 4.312037 2.133346 34 H 4.119025 4.772524 5.744942 0.977272 3.239258 35 H 2.847487 2.277993 6.220677 3.355038 4.117422 36 H 2.453658 7.245850 10.610175 6.049560 6.881676 37 H 4.423418 8.706310 11.364017 6.572933 7.289745 38 H 6.768952 10.780676 12.683479 7.976594 8.785346 39 H 7.115223 9.734360 9.769812 5.797459 7.454948 40 H 4.919287 7.364965 7.984483 3.632141 5.624528 41 H 6.569821 4.507258 2.584588 2.261003 3.778035 42 H 8.867444 4.502993 2.590840 5.991345 6.107014 43 H 7.360054 2.554592 4.506142 5.763561 5.427196 44 H 4.183829 2.295711 6.144189 3.359257 2.073761 45 H 3.538130 3.824549 6.766964 2.722159 2.044084 46 H 4.193756 4.642477 5.468682 2.622910 5.180893 47 H 3.433690 4.388281 6.570024 3.939664 5.961083 48 H 4.592911 3.472172 4.882121 3.366732 5.264975 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445483 6.432329 0.000000 9 N 9.149075 11.236911 7.628255 0.000000 10 C 1.317531 1.358384 5.738738 9.920739 0.000000 11 C 2.200636 1.319478 5.665655 11.311720 2.087734 12 C 2.439810 3.603078 3.364739 10.017548 3.477164 13 C 3.301370 4.419057 2.967209 10.000040 4.296942 14 C 4.615418 5.900613 2.476448 10.045419 5.733865 15 C 5.743488 6.938289 3.180554 10.374730 6.788621 16 C 4.729361 6.442416 1.300656 8.885591 5.999038 17 C 6.068402 8.067828 2.302816 7.749418 7.380552 18 C 5.263815 7.382201 1.381662 6.857085 6.566952 19 C 8.224674 10.370248 6.488162 1.157399 9.081651 20 C 5.637289 7.870928 2.467398 5.383594 6.858484 21 C 6.540820 8.785786 3.729552 4.825827 7.716641 22 C 7.254964 9.500019 4.874466 3.505100 8.323138 23 C 7.174069 9.384176 5.086554 2.591377 8.151240 24 C 6.358119 8.530880 4.254260 3.505677 7.339581 25 C 5.537261 7.735560 2.876109 4.827062 6.652316 26 C 4.023317 4.375625 4.426858 11.337600 4.658121 27 C 4.395857 4.489834 5.188402 11.515017 4.783788 28 C 5.476609 5.062896 6.534337 12.830377 5.627666 29 C 6.166640 5.514152 7.205117 13.913656 6.297652 30 C 5.907863 5.417563 6.682016 13.776863 6.202419 31 C 4.903358 4.866217 5.356602 12.553548 5.430350 32 H 2.098287 2.150987 6.361130 9.624577 1.081058 33 H 3.229561 2.145914 6.159673 12.257567 3.146781 34 H 3.249742 5.038642 1.920257 8.151136 4.392346 35 H 5.092189 6.131809 3.316646 10.936992 6.147902 36 H 6.943253 8.962362 3.345265 7.701445 8.239872 37 H 6.911438 9.106774 4.065520 5.629610 8.110360 38 H 8.082535 10.305724 5.830633 3.487252 9.117792 39 H 6.613695 8.677834 4.894416 3.488348 7.476299 40 H 5.131725 7.227974 2.532286 5.640030 6.225603 41 H 4.191325 4.563376 4.939787 10.716837 4.592950 42 H 7.112012 6.238068 8.277742 14.915937 7.120659 43 H 6.701290 6.082817 7.437764 14.683452 6.967519 44 H 3.265996 3.955292 4.073854 10.944735 4.121076 45 H 2.527101 4.182699 2.756267 9.189251 3.751150 46 H 5.641189 6.969261 3.005510 9.657228 6.671622 47 H 6.641803 7.926107 3.474276 10.554062 7.748233 48 H 6.090592 6.952401 4.187080 11.338825 6.994831 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390896 1.551717 0.000000 14 C 4.799092 2.544448 1.563227 0.000000 15 C 5.897736 3.918833 2.562542 1.535151 0.000000 16 C 5.462591 2.976838 2.526399 1.506935 2.481675 17 C 7.239125 4.809134 4.825276 3.916773 4.665051 18 C 6.686327 4.391017 4.275041 3.672860 4.350969 19 C 10.358299 8.947824 8.922513 8.919788 9.277882 20 C 7.391561 5.362260 5.284942 4.937164 5.489344 21 C 8.368382 6.395487 6.522001 6.142984 6.775321 22 C 9.240792 7.469393 7.586142 7.340201 7.892861 23 C 9.242155 7.658111 7.620224 7.538617 7.942859 24 C 8.367498 6.821752 6.596271 6.599915 6.886098 25 C 7.399815 5.630770 5.345158 5.240325 5.575246 26 C 3.313108 2.515593 1.525463 2.537325 2.998020 27 C 3.738599 3.583922 2.536354 3.621038 3.662678 28 C 4.396249 4.719031 3.806062 4.763665 4.651958 29 C 4.696315 5.076520 4.348396 5.118541 5.091930 30 C 4.359230 4.386268 3.844258 4.417086 4.634288 31 C 3.669146 3.103770 2.557283 3.122676 3.614989 32 H 3.131436 4.463971 5.221960 6.637859 7.638964 33 H 1.080374 2.860666 3.597869 4.874961 5.922387 34 H 4.401373 2.663907 1.930571 2.482071 3.077258 35 H 4.910096 2.738194 2.163840 1.091726 2.153322 36 H 8.162031 5.770268 5.884807 4.952561 5.661575 37 H 8.608915 6.547678 6.810650 6.305297 7.047600 38 H 10.072645 8.327353 8.545157 8.269037 8.869957 39 H 8.617478 7.278296 6.938233 7.076297 7.229178 40 H 6.859614 5.149713 4.633999 4.619262 4.804767 41 H 4.034301 3.830412 2.733402 3.865115 3.816604 42 H 5.526351 6.123470 5.431204 6.168420 6.054748 43 H 4.999833 5.062612 4.689741 5.088635 5.345060 44 H 2.720412 1.089663 2.184899 2.813170 4.225215 45 H 3.297674 1.089281 2.176739 2.737673 4.183382 46 H 6.079511 4.222576 2.784016 2.169331 1.091277 47 H 6.848216 4.710781 3.511999 2.171237 1.091848 48 H 5.883979 4.244498 2.834322 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737621 6.605466 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717579 3.027149 2.500937 3.716518 1.399110 22 C 5.973066 4.402213 3.771734 2.451992 2.418991 23 C 6.320152 5.196349 4.265720 1.433977 2.792218 24 C 5.542388 4.933602 3.763193 2.452139 2.418940 25 C 4.161015 3.753896 2.487153 3.717392 1.398328 26 C 3.869691 6.254445 5.761962 10.288626 6.767451 27 C 4.877324 7.243315 6.561827 10.530619 7.377980 28 C 6.126864 8.530671 7.910491 11.866270 8.755302 29 C 6.576012 8.989319 8.553991 12.910307 9.549338 30 C 5.870128 8.219026 7.962916 12.723030 9.093149 31 C 4.531428 6.861576 6.611898 11.479379 7.764595 32 H 6.785372 7.984016 7.082182 8.879762 7.163151 33 H 5.739882 7.647384 7.230508 11.274006 8.085426 34 H 2.440855 4.190188 3.175591 7.094746 3.780945 35 H 2.120347 4.267094 4.331989 9.797992 5.703134 36 H 3.489498 1.079292 2.205135 6.597052 2.932769 37 H 4.820244 2.742043 2.723899 4.581620 2.158302 38 H 6.858817 5.066171 4.644152 2.672938 3.401456 39 H 6.184473 5.870673 4.631903 2.673274 3.401496 40 H 3.784515 4.022148 2.686832 4.590175 2.148067 41 H 4.899786 7.145637 6.290694 9.775350 6.920508 42 H 7.639173 10.054591 9.629521 13.928278 10.619141 43 H 6.510889 8.775338 8.659499 13.611576 9.864697 44 H 3.387648 5.160697 5.010501 9.858992 6.123008 45 H 2.569501 3.956013 3.547171 8.106012 4.479200 46 H 2.769338 4.791541 4.198219 8.597331 5.102174 47 H 2.685145 4.464789 4.392170 9.447839 5.588074 48 H 3.436932 5.698777 5.407208 10.257738 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031922 9.070953 9.026005 7.925396 6.718723 27 C 8.702515 9.609467 9.366229 8.152185 7.069810 28 C 10.082618 10.990886 10.725154 9.490162 8.430837 29 C 10.839163 11.846386 11.706895 10.527285 9.387431 30 C 10.316649 11.422774 11.445329 10.360658 9.133127 31 C 8.963120 10.092014 10.174039 9.140619 7.882449 32 H 7.931274 8.369795 8.092961 7.335034 6.839297 33 H 9.088233 10.046343 10.106862 9.216517 8.168032 34 H 5.105317 5.995981 5.839460 4.726944 3.539304 35 H 6.797059 8.065470 8.393871 7.543038 6.170825 36 H 2.929233 4.246293 5.260323 5.271257 4.275212 37 H 1.083876 2.131769 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263955 9.056661 8.681812 7.414862 6.433386 42 H 11.915880 12.912366 12.744494 11.544457 10.426053 43 H 11.040892 12.199100 12.305230 11.267238 10.007218 44 H 7.076918 8.229146 8.540108 7.772081 6.543567 45 H 5.409950 6.503170 6.798079 6.086349 4.904985 46 H 6.455297 7.444977 7.325283 6.172228 4.940582 47 H 6.782536 7.941386 8.097143 7.135545 5.821513 48 H 7.837335 8.942399 8.944916 7.837972 6.554838 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713582 2.389442 1.382162 32 H 5.626641 5.613883 6.430975 7.190903 7.201818 33 H 3.165190 3.687980 4.092634 4.082448 3.605940 34 H 3.200440 3.617291 4.999639 5.880571 5.636135 35 H 2.762622 4.037349 4.989099 5.046181 4.094151 36 H 7.308983 8.318965 9.601092 10.029722 9.215603 37 H 8.331595 9.142661 10.508526 11.151149 10.504480 38 H 10.046246 10.630507 12.013675 12.839141 12.369046 39 H 8.149385 8.192226 9.477679 10.607377 10.582127 40 H 5.905119 6.139569 7.478544 8.484831 8.322967 41 H 2.145753 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739798 3.987831 4.920185 4.975287 4.040018 45 H 3.460993 4.488564 5.708034 6.129145 5.423380 46 H 3.319650 3.649091 4.727916 5.433668 5.217478 47 H 4.007905 4.724306 5.633944 5.957158 5.405168 48 H 2.671986 3.194756 3.927422 4.236655 3.850514 31 32 33 34 35 31 C 0.000000 32 H 6.467268 0.000000 33 H 3.108956 4.161364 0.000000 34 H 4.434618 5.022941 4.980558 0.000000 35 H 2.827852 7.126660 4.780456 3.484032 0.000000 36 H 7.860826 8.794855 8.574584 5.230823 5.211451 37 H 9.129049 8.392354 9.261745 5.633102 6.806460 38 H 11.022864 9.122455 10.880933 7.018185 8.931578 39 H 9.437887 7.381627 9.493107 5.012945 8.081821 40 H 7.130851 6.478785 7.590319 2.756988 5.632913 41 H 3.363411 5.279534 4.250986 3.182693 4.521241 42 H 3.383811 7.969331 4.846798 6.933344 6.052364 43 H 2.132492 7.987634 4.103466 6.554137 4.562648 44 H 2.799893 5.158747 2.678221 3.644685 2.561450 45 H 4.098896 4.602180 3.784173 2.559238 3.028740 46 H 4.242279 7.414812 6.258647 2.653963 3.060111 47 H 4.428919 8.595980 6.840329 3.882221 2.514208 48 H 3.069606 7.888029 5.750211 3.754934 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.317000 0.000000 38 H 4.708606 2.455997 0.000000 39 H 6.282673 4.951682 4.298159 0.000000 40 H 4.744349 4.292281 4.950942 2.470238 0.000000 41 H 8.221586 8.815375 10.100061 7.352273 5.457185 42 H 11.090992 12.233406 13.910309 11.583545 9.503198 43 H 9.723049 11.144904 13.113498 11.541542 9.239439 44 H 6.056350 7.087461 9.032999 8.286955 6.107856 45 H 4.864474 5.513129 7.319012 6.656236 4.598758 46 H 5.799106 6.885513 8.468962 6.399477 4.061793 47 H 5.351768 6.962998 8.869526 7.555217 5.164255 48 H 6.691947 8.110878 9.929637 8.105616 5.719830 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478591 5.974390 4.513727 0.000000 45 H 4.571396 7.186902 6.069420 1.770147 0.000000 46 H 3.490854 6.387401 6.050850 4.763309 4.411456 47 H 4.893558 6.870285 5.983380 4.909283 4.829055 48 H 3.557914 5.131731 4.545116 4.417897 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299192 0.0724512 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4528008292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000018 0.000017 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 871. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 871. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2788 367. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 3 cycles NFock= 3 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 -0.000000420 0.000000679 0.000000302 2 9 0.000000469 0.000001141 0.000000630 3 9 -0.000000182 0.000000323 -0.000000184 4 8 0.000000139 -0.000000157 -0.000000160 5 7 0.000000364 -0.000000188 0.000000583 6 7 0.000000800 -0.000000523 0.000000525 7 7 0.000001311 -0.000000611 0.000000967 8 7 -0.000000534 0.000000580 -0.000000234 9 7 -0.000000479 -0.000002022 -0.000001125 10 6 0.000000904 -0.000000554 -0.000000470 11 6 0.000001100 -0.000000230 0.000000521 12 6 0.000000559 0.000000040 0.000000288 13 6 -0.000000531 0.000000336 0.000000113 14 6 -0.000000059 0.000000932 0.000000126 15 6 -0.000000714 0.000000829 -0.000000019 16 6 0.000000785 -0.000000070 0.000000314 17 6 -0.000000129 0.000000089 -0.000000024 18 6 -0.000000094 -0.000000078 -0.000000229 19 6 -0.000000477 -0.000001790 -0.000000998 20 6 -0.000000267 -0.000000496 -0.000000378 21 6 -0.000000136 -0.000000792 -0.000000277 22 6 -0.000000187 -0.000001142 -0.000000587 23 6 -0.000000275 -0.000001328 -0.000000768 24 6 -0.000000458 -0.000001078 -0.000000669 25 6 -0.000000371 -0.000000690 -0.000000548 26 6 0.000000078 0.000000533 0.000000269 27 6 0.000000037 0.000000296 -0.000000093 28 6 -0.000000584 0.000000733 0.000000291 29 6 0.000000131 0.000000912 0.000000316 30 6 0.000000246 0.000001133 0.000000511 31 6 -0.000000093 0.000001042 0.000000457 32 1 0.000000904 -0.000001181 0.000000169 33 1 0.000000785 0.000000338 0.000000580 34 1 -0.000000223 -0.000000216 -0.000000017 35 1 0.000000009 0.000000988 0.000000380 36 1 -0.000000093 0.000000221 0.000000071 37 1 0.000000018 -0.000000605 -0.000000146 38 1 -0.000000117 -0.000001288 -0.000000509 39 1 -0.000000612 -0.000001243 -0.000000935 40 1 -0.000000469 -0.000000568 -0.000000565 41 1 -0.000000306 0.000000063 -0.000000178 42 1 -0.000000073 0.000001106 0.000000432 43 1 0.000000285 0.000001441 0.000000754 44 1 0.000000573 0.000000504 0.000000535 45 1 0.000000494 0.000000017 0.000000356 46 1 -0.000000725 0.000000540 -0.000000250 47 1 -0.000000744 0.000001033 -0.000000075 48 1 -0.000000639 0.000001001 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000636 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 0.000000181 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 91 96 DE= 6.14D-11 DEPred=-2.95D-11 R=-2.08D+00 Trust test=-2.08D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00102 0.00246 0.00305 0.00443 0.00787 Eigenvalues --- 0.00862 0.01092 0.01262 0.01652 0.01664 Eigenvalues --- 0.01834 0.01959 0.02098 0.02125 0.02131 Eigenvalues --- 0.02178 0.02190 0.02218 0.02227 0.02232 Eigenvalues --- 0.02239 0.02245 0.02264 0.02268 0.02284 Eigenvalues --- 0.02296 0.02304 0.02331 0.02395 0.02502 Eigenvalues --- 0.02532 0.02696 0.02806 0.03298 0.04359 Eigenvalues --- 0.04644 0.05122 0.05222 0.05457 0.05556 Eigenvalues --- 0.05624 0.06035 0.06735 0.07032 0.07512 Eigenvalues --- 0.07750 0.08509 0.08547 0.09583 0.12683 Eigenvalues --- 0.15234 0.15633 0.15884 0.15954 0.15993 Eigenvalues --- 0.16001 0.16001 0.16002 0.16005 0.16018 Eigenvalues --- 0.16025 0.16069 0.16393 0.17395 0.17690 Eigenvalues --- 0.18943 0.19425 0.21572 0.22020 0.22057 Eigenvalues --- 0.22959 0.23089 0.23313 0.23562 0.23774 Eigenvalues --- 0.24110 0.24567 0.24832 0.24978 0.25006 Eigenvalues --- 0.25249 0.25766 0.25878 0.26081 0.27069 Eigenvalues --- 0.28578 0.29527 0.30137 0.30471 0.31969 Eigenvalues --- 0.33128 0.33522 0.34144 0.34574 0.34709 Eigenvalues --- 0.34803 0.34938 0.34984 0.35300 0.35522 Eigenvalues --- 0.35541 0.35567 0.35599 0.35659 0.35702 Eigenvalues --- 0.35955 0.36056 0.36091 0.36342 0.36755 Eigenvalues --- 0.38553 0.40530 0.40824 0.42538 0.42697 Eigenvalues --- 0.43272 0.43577 0.45805 0.46124 0.46653 Eigenvalues --- 0.47236 0.47316 0.47530 0.47874 0.48105 Eigenvalues --- 0.48628 0.49145 0.50458 0.51458 0.52051 Eigenvalues --- 0.52934 0.53309 0.54057 0.56267 0.59945 Eigenvalues --- 0.65045 0.67099 1.30585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-7.20220387D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01606793D-03 Quartic linear search produced a step of -0.76617. Iteration 1 RMS(Cart)= 0.00002831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 -0.00000 0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 -0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 -0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 -0.00000 0.00000 1.84678 R7 2.55584 0.00000 0.00000 -0.00000 0.00000 2.55584 R8 2.53900 0.00000 -0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 -0.00000 0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 -0.00000 0.00000 2.49345 R13 2.45788 -0.00000 -0.00000 0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 -0.00000 0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 0.00000 0.00000 2.18717 R16 2.04290 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2.64246 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04823 0.00000 -0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 -0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 -0.00000 -0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 0.00000 0.00000 -0.00000 0.00000 2.63154 R44 2.63187 0.00000 0.00000 -0.00000 0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56249 -0.00000 -0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-9.549084D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978044 7.926440 6.673598 2 9 0 -1.989418 10.819152 2.821700 3 9 0 2.367587 9.376290 -0.054884 4 8 0 1.084488 8.418450 4.469841 5 7 0 1.125861 11.197423 5.089301 6 7 0 2.143093 10.918433 5.935850 7 7 0 2.702400 12.622737 4.566923 8 7 0 -0.492320 7.381525 6.489977 9 7 0 3.769257 4.254685 11.990170 10 6 0 3.060270 11.796400 5.583929 11 6 0 1.480526 12.212812 4.284066 12 6 0 -0.101837 10.427949 5.115857 13 6 0 -0.055089 9.191361 4.179647 14 6 0 -1.351165 8.339215 4.373844 15 6 0 -1.368862 7.117862 3.443967 16 6 0 -1.478308 7.879556 5.803321 17 6 0 -2.193836 7.228718 8.034146 18 6 0 -0.874518 7.012772 7.765491 19 6 0 2.985372 4.722513 11.278669 20 6 0 0.121031 6.429867 8.682283 21 6 0 -0.114474 6.371382 10.060189 22 6 0 0.818199 5.810062 10.914170 23 6 0 2.013886 5.301882 10.397286 24 6 0 2.264430 5.361941 9.023817 25 6 0 1.322509 5.922437 8.178012 26 6 0 0.069759 9.649392 2.729937 27 6 0 1.178931 9.295023 1.966157 28 6 0 1.283347 9.734475 0.658323 29 6 0 0.320498 10.524928 0.057865 30 6 0 -0.791305 10.885706 0.808371 31 6 0 -0.893041 10.445731 2.114680 32 1 0 4.018722 11.847763 6.081339 33 1 0 0.825684 12.618033 3.526315 34 1 0 0.912960 7.973632 5.322940 35 1 0 -2.207699 8.974689 4.140630 36 1 0 -2.744100 7.002940 8.934760 37 1 0 -1.027571 6.782150 10.475291 38 1 0 0.628852 5.770827 11.980417 39 1 0 3.191721 4.967772 8.624679 40 1 0 1.511295 5.963648 7.112570 41 1 0 1.953992 8.677631 2.398870 42 1 0 0.440843 10.847470 -0.969074 43 1 0 -1.579815 11.502634 0.394558 44 1 0 -0.929726 11.081077 4.841286 45 1 0 -0.240086 10.104675 6.146835 46 1 0 -0.486685 6.499194 3.616882 47 1 0 -2.259800 6.513962 3.627450 48 1 0 -1.377177 7.427791 2.397711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917548 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647880 4.234222 4.799681 0.000000 5 N 5.481912 3.871701 5.596521 2.847478 0.000000 6 N 5.976817 5.175465 6.190113 3.085408 1.352495 7 N 7.665555 5.320891 5.657970 4.505895 2.188579 8 N 2.551367 5.245459 7.415751 2.764505 4.375097 9 N 9.342045 12.661573 13.163543 9.005569 10.139583 10 C 7.254323 5.838174 6.175189 4.068839 2.084555 11 C 6.630361 4.015136 5.259203 3.819494 1.343580 12 C 4.117848 2.996524 5.825857 2.421320 1.449150 13 C 4.045180 2.869730 4.882091 1.407210 2.499279 14 C 2.847102 2.994429 5.875225 2.438832 3.849270 15 C 3.697808 3.804189 5.594954 2.960216 5.057033 16 C 1.734586 4.218118 7.165869 2.938792 4.277821 17 C 1.718397 6.332661 9.531582 4.986696 5.953412 18 C 2.540047 6.338186 8.789524 4.083497 5.354886 19 C 8.187439 11.551531 12.267385 7.977058 9.148252 20 C 3.984823 7.620121 9.490337 4.756824 6.053824 21 C 4.699706 8.700218 10.839963 6.072889 7.038382 22 C 6.072311 9.922790 11.637814 6.957296 7.940239 23 C 6.758219 10.190987 11.223803 6.761019 7.982524 24 C 6.291559 9.292073 9.927157 5.610098 7.129488 25 C 4.977353 7.977265 8.988986 4.476301 6.115904 26 C 5.273531 2.370014 3.620750 2.360542 3.013030 27 C 6.427555 3.618475 2.346085 2.654380 3.657317 28 C 7.590256 4.070346 1.346305 4.037219 4.668896 29 C 7.835843 3.614009 2.350033 4.948380 5.139670 30 C 6.923870 2.343800 3.605848 4.797116 4.700963 31 C 5.610508 1.356969 4.059853 3.683378 3.672789 32 H 8.042530 6.912383 6.818186 4.792373 3.126616 33 H 6.810637 3.414273 5.070636 4.312043 2.133346 34 H 4.119032 4.772524 5.744943 0.977272 3.239250 35 H 2.847488 2.277996 6.220680 3.355037 4.117419 36 H 2.453658 7.245862 10.610176 6.049566 6.881703 37 H 4.423416 8.706319 11.364033 6.572952 7.289773 38 H 6.768951 10.780678 12.683495 7.976607 8.785353 39 H 7.115225 9.734342 9.769803 5.797438 7.454879 40 H 4.919290 7.364949 7.984470 3.632112 5.624462 41 H 6.569823 4.507258 2.584588 2.261003 3.778038 42 H 8.867449 4.502992 2.590840 5.991345 6.107015 43 H 7.360065 2.554592 4.506142 5.763561 5.427195 44 H 4.183863 2.295709 6.144189 3.359258 2.073761 45 H 3.538164 3.824547 6.766965 2.722160 2.044085 46 H 4.193736 4.642473 5.468676 2.622912 5.180895 47 H 3.433655 4.388279 6.570024 3.939665 5.961083 48 H 4.592890 3.472166 4.882123 3.366738 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445467 6.432315 0.000000 9 N 9.149030 11.236863 7.628256 0.000000 10 C 1.317531 1.358384 5.738722 9.920688 0.000000 11 C 2.200636 1.319478 5.665641 11.311680 2.087734 12 C 2.439810 3.603078 3.364726 10.017522 3.477164 13 C 3.301368 4.419058 2.967204 10.000033 4.296940 14 C 4.615416 5.900613 2.476450 10.045424 5.733863 15 C 5.743488 6.938290 3.180570 10.374760 6.788620 16 C 4.729363 6.442419 1.300655 8.885592 5.999040 17 C 6.068426 8.067850 2.302816 7.749418 7.380576 18 C 5.263815 7.382201 1.381662 6.857085 6.566952 19 C 8.224632 10.370205 6.488163 1.157399 9.081605 20 C 5.637273 7.870914 2.467399 5.383595 6.858468 21 C 6.540829 8.785795 3.729553 4.825827 7.716652 22 C 7.254961 9.500015 4.874467 3.505100 8.323135 23 C 7.174033 9.384141 5.086555 2.591376 8.151201 24 C 6.358055 8.530819 4.254261 3.505678 7.339513 25 C 5.537204 7.735508 2.876109 4.827062 6.652256 26 C 4.023314 4.375625 4.426856 11.337596 4.658118 27 C 4.395854 4.489836 5.188401 11.515018 4.783785 28 C 5.476606 5.062897 6.534337 12.830379 5.627662 29 C 6.166636 5.514151 7.205117 13.913655 6.297648 30 C 5.907860 5.417561 6.682015 13.776858 6.202415 31 C 4.903356 4.866215 5.356600 12.553541 5.430346 32 H 2.098287 2.150987 6.361113 9.624519 1.081058 33 H 3.229561 2.145914 6.159662 12.257531 3.146781 34 H 3.249729 5.038634 1.920255 8.151133 4.392335 35 H 5.092185 6.131806 3.316644 10.936989 6.147898 36 H 6.943284 8.962392 3.345266 7.701445 8.239905 37 H 6.911474 9.106808 4.065522 5.629610 8.110399 38 H 8.082547 10.305735 5.830635 3.487252 9.117805 39 H 6.613606 8.677748 4.894416 3.488348 7.476202 40 H 5.131641 7.227899 2.532286 5.640030 6.225517 41 H 4.191322 4.563379 4.939787 10.716841 4.592948 42 H 7.112009 6.238067 8.277742 14.915937 7.120654 43 H 6.701287 6.082814 7.437763 14.683445 6.967514 44 H 3.265997 3.955291 4.073842 10.944707 4.121076 45 H 2.527104 4.182700 2.756250 9.189221 3.751152 46 H 5.641190 6.969263 3.005532 9.657268 6.671623 47 H 6.641803 7.926107 3.474293 10.554097 7.748232 48 H 6.090592 6.952402 4.187094 11.338856 6.994831 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390897 1.551717 0.000000 14 C 4.799092 2.544447 1.563227 0.000000 15 C 5.897737 3.918833 2.562542 1.535151 0.000000 16 C 5.462594 2.976841 2.526401 1.506936 2.481675 17 C 7.239146 4.809153 4.825284 3.916773 4.665042 18 C 6.686327 4.391017 4.275043 3.672862 4.350976 19 C 10.358262 8.947799 8.922506 8.919792 9.277910 20 C 7.391548 5.362250 5.284940 4.937167 5.489360 21 C 8.368388 6.395492 6.522007 6.142987 6.775331 22 C 9.240787 7.469389 7.586146 7.340205 7.892877 23 C 9.242125 7.658090 7.620219 7.538621 7.942884 24 C 8.367447 6.821716 6.596257 6.599919 6.886130 25 C 7.399770 5.630737 5.345144 5.240329 5.575276 26 C 3.313110 2.515593 1.525463 2.537325 2.998019 27 C 3.738603 3.583922 2.536354 3.621037 3.662677 28 C 4.396253 4.719031 3.806062 4.763665 4.651956 29 C 4.696317 5.076520 4.348396 5.118542 5.091927 30 C 4.359230 4.386268 3.844258 4.417087 4.634284 31 C 3.669146 3.103770 2.557283 3.122677 3.614986 32 H 3.131436 4.463971 5.221958 6.637856 7.638964 33 H 1.080374 2.860665 3.597872 4.874962 5.922390 34 H 4.401367 2.663901 1.930570 2.482075 3.077271 35 H 4.910093 2.738190 2.163839 1.091726 2.153322 36 H 8.162057 5.770291 5.884816 4.952560 5.661563 37 H 8.608943 6.547699 6.810664 6.305300 7.047602 38 H 10.072653 8.327357 8.545165 8.269041 8.869969 39 H 8.617407 7.278248 6.938212 7.076301 7.229217 40 H 6.859550 5.149665 4.633975 4.619266 4.804806 41 H 4.034307 3.830413 2.733403 3.865114 3.816604 42 H 5.526354 6.123470 5.431204 6.168421 6.054746 43 H 4.999831 5.062611 4.689741 5.088636 5.345056 44 H 2.720411 1.089663 2.184899 2.813169 4.225212 45 H 3.297674 1.089281 2.176739 2.737671 4.183382 46 H 6.079513 4.222576 2.784015 2.169331 1.091277 47 H 6.848217 4.710780 3.511999 2.171237 1.091848 48 H 5.883981 4.244498 2.834324 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605466 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717579 3.027147 2.500937 3.716518 1.399110 22 C 5.973066 4.402212 3.771734 2.451992 2.418992 23 C 6.320153 5.196349 4.265720 1.433977 2.792219 24 C 5.542388 4.933603 3.763193 2.452139 2.418940 25 C 4.161015 3.753897 2.487154 3.717392 1.398328 26 C 3.869692 6.254451 5.761964 10.288623 6.767451 27 C 4.877324 7.243319 6.561829 10.530620 7.377982 28 C 6.126864 8.530673 7.910493 11.866272 8.755304 29 C 6.576013 8.989323 8.553993 12.910306 9.549339 30 C 5.870131 8.219032 7.962918 12.723026 9.093148 31 C 4.531431 6.861583 6.611900 11.479373 7.764593 32 H 6.785374 7.984041 7.082182 8.879709 7.163134 33 H 5.739886 7.647402 7.230508 11.273973 8.085415 34 H 2.440856 4.190193 3.175593 7.094743 3.780945 35 H 2.120347 4.267093 4.331987 9.797989 5.703132 36 H 3.489498 1.079292 2.205135 6.597052 2.932769 37 H 4.820245 2.742040 2.723899 4.581619 2.158302 38 H 6.858817 5.066169 4.644152 2.672938 3.401457 39 H 6.184474 5.870675 4.631904 2.673274 3.401496 40 H 3.784516 4.022151 2.686834 4.590174 2.148067 41 H 4.899785 7.145639 6.290696 9.775354 6.920510 42 H 7.639175 10.054595 9.629523 13.928278 10.619142 43 H 6.510892 8.775345 8.659501 13.611570 9.864696 44 H 3.387652 5.160717 5.010502 9.858967 6.122997 45 H 2.569504 3.956035 3.547170 8.105984 4.479187 46 H 2.769338 4.791534 4.198231 8.597369 5.102197 47 H 2.685143 4.464773 4.392175 9.447871 5.588091 48 H 3.436932 5.698769 5.407215 10.257767 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031929 9.070958 9.026002 7.925386 6.718713 27 C 8.702524 9.609475 9.366230 8.152178 7.069802 28 C 10.082628 10.990895 10.725156 9.490156 8.430830 29 C 10.839171 11.846392 11.706895 10.527278 9.387424 30 C 10.316654 11.422777 11.445326 10.360649 9.133119 31 C 8.963124 10.092016 10.174034 9.140608 7.882439 32 H 7.931286 8.369793 8.092918 7.334958 6.839232 33 H 9.088237 10.046338 10.106835 9.216473 8.167994 34 H 5.105326 5.995988 5.839459 4.726933 3.539290 35 H 6.797057 8.065467 8.393869 7.543037 6.170824 36 H 2.929230 4.246291 5.260324 5.271260 4.275214 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263966 9.056672 8.681816 7.414856 6.433378 42 H 11.915888 12.912372 12.744495 11.544452 10.426048 43 H 11.040896 12.199101 12.305225 11.267228 10.007209 44 H 7.076921 8.229140 8.540087 7.772047 6.543536 45 H 5.409953 6.503165 6.798055 6.086308 4.904946 46 H 6.455314 7.445001 7.325318 6.172271 4.940622 47 H 6.782542 7.941400 8.097173 7.135586 5.821551 48 H 7.837346 8.942415 8.944942 7.838004 6.554867 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626637 5.613878 6.430969 7.190897 7.201813 33 H 3.165196 3.687990 4.092645 4.082456 3.605944 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762624 4.037351 4.989102 5.046185 4.094155 36 H 7.308990 8.318969 9.601095 10.029727 9.215611 37 H 8.331609 9.142677 10.508541 11.151163 10.504491 38 H 10.046255 10.630520 12.013687 12.839151 12.369052 39 H 8.149368 8.192212 9.477667 10.607365 10.582113 40 H 5.905100 6.139552 7.478530 8.484818 8.322953 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739797 3.987831 4.920184 4.975287 4.040017 45 H 3.460993 4.488564 5.708034 6.129145 5.423380 46 H 3.319646 3.649086 4.727909 5.433661 5.217472 47 H 4.007904 4.724306 5.633943 5.957157 5.405167 48 H 2.671986 3.194759 3.927423 4.236654 3.850510 31 32 33 34 35 31 C 0.000000 32 H 6.467264 0.000000 33 H 3.108959 4.161364 0.000000 34 H 4.434619 5.022929 4.980555 0.000000 35 H 2.827855 7.126656 4.780455 3.484033 0.000000 36 H 7.860835 8.794889 8.574608 5.230830 5.211450 37 H 9.129060 8.392397 9.261768 5.633118 6.806457 38 H 11.022870 9.122472 10.880938 7.018196 8.931574 39 H 9.437870 7.381517 9.493046 5.012926 8.081820 40 H 7.130835 6.478692 7.590265 2.756958 5.632913 41 H 3.363411 5.279529 4.250997 3.182694 4.521243 42 H 3.383811 7.969325 4.846805 6.933345 6.052368 43 H 2.132492 7.987629 4.103467 6.554138 4.562652 44 H 2.799892 5.158748 2.678217 3.644680 2.561446 45 H 4.098895 4.602183 3.784172 2.559231 3.028734 46 H 4.242274 7.414812 6.258650 2.653980 3.060111 47 H 4.428917 8.595979 6.840330 3.882233 2.514208 48 H 3.069602 7.888029 5.750214 3.754948 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316992 0.000000 38 H 4.708602 2.455996 0.000000 39 H 6.282676 4.951682 4.298159 0.000000 40 H 4.744353 4.292281 4.950942 2.470237 0.000000 41 H 8.221588 8.815392 10.100077 7.352260 5.457165 42 H 11.090997 12.233420 13.910319 11.583535 9.503187 43 H 9.723058 11.144914 13.113503 11.541528 9.239427 44 H 6.056375 7.087479 9.033001 8.286910 6.107814 45 H 4.864502 5.513152 7.319015 6.656184 4.598705 46 H 5.799096 6.885521 8.468983 6.399528 4.061843 47 H 5.351746 6.962990 8.869533 7.555268 5.164307 48 H 6.691935 8.110880 9.929650 8.105655 5.719867 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478591 5.974389 4.513726 0.000000 45 H 4.571397 7.186903 6.069419 1.770147 0.000000 46 H 3.490851 6.387394 6.050844 4.763308 4.411459 47 H 4.893559 6.870284 5.983378 4.909280 4.829054 48 H 3.557919 5.131729 4.545111 4.417893 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724514 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4528696265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40162.chk" B after Tr= -0.000015 0.000012 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000020 -0.000014 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3516 702. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3097 756. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000080 0.000000652 0.000000260 2 9 0.000000386 0.000001116 0.000000642 3 9 -0.000000306 0.000000383 -0.000000115 4 8 -0.000000089 -0.000000073 -0.000000073 5 7 0.000000677 -0.000000156 0.000000408 6 7 0.000000621 -0.000000382 0.000000332 7 7 0.000001238 -0.000000532 0.000000377 8 7 -0.000000268 0.000000221 -0.000000187 9 7 -0.000000537 -0.000001997 -0.000001184 10 6 0.000000896 -0.000000849 0.000000259 11 6 0.000000770 -0.000000248 0.000000623 12 6 0.000000566 0.000000169 0.000000369 13 6 -0.000000090 0.000000390 0.000000133 14 6 -0.000000131 0.000000718 0.000000175 15 6 -0.000000626 0.000000845 -0.000000038 16 6 0.000000025 0.000000372 0.000000088 17 6 -0.000000120 0.000000190 0.000000009 18 6 -0.000000179 -0.000000110 -0.000000051 19 6 -0.000000239 -0.000001914 -0.000000785 20 6 -0.000000244 -0.000000517 -0.000000336 21 6 -0.000000120 -0.000000727 -0.000000358 22 6 -0.000000277 -0.000001073 -0.000000531 23 6 -0.000000399 -0.000001279 -0.000000795 24 6 -0.000000470 -0.000001091 -0.000000859 25 6 -0.000000411 -0.000000735 -0.000000556 26 6 0.000000036 0.000000546 0.000000213 27 6 -0.000000150 0.000000349 0.000000039 28 6 -0.000000274 0.000000598 0.000000187 29 6 0.000000012 0.000000969 0.000000311 30 6 0.000000164 0.000001144 0.000000559 31 6 0.000000138 0.000000928 0.000000487 32 1 0.000000979 -0.000001115 0.000000177 33 1 0.000000921 0.000000241 0.000000612 34 1 -0.000000164 -0.000000153 -0.000000159 35 1 -0.000000021 0.000000925 0.000000348 36 1 -0.000000048 0.000000213 0.000000050 37 1 0.000000046 -0.000000561 -0.000000154 38 1 -0.000000072 -0.000001261 -0.000000496 39 1 -0.000000600 -0.000001306 -0.000000923 40 1 -0.000000500 -0.000000593 -0.000000575 41 1 -0.000000301 0.000000085 -0.000000163 42 1 -0.000000051 0.000001110 0.000000403 43 1 0.000000278 0.000001438 0.000000737 44 1 0.000000623 0.000000460 0.000000576 45 1 0.000000507 0.000000037 0.000000330 46 1 -0.000000742 0.000000544 -0.000000266 47 1 -0.000000746 0.000001030 -0.000000079 48 1 -0.000000627 0.000001001 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001997 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000494 RMS 0.000000099 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 97 DE= -1.73D-11 DEPred=-9.55D-11 R= 1.81D-01 Trust test= 1.81D-01 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00154 0.00214 0.00302 0.00379 0.00470 Eigenvalues --- 0.00838 0.01017 0.01369 0.01483 0.01661 Eigenvalues --- 0.01833 0.01953 0.01994 0.02126 0.02134 Eigenvalues --- 0.02177 0.02188 0.02217 0.02226 0.02229 Eigenvalues --- 0.02237 0.02239 0.02264 0.02265 0.02282 Eigenvalues --- 0.02292 0.02297 0.02311 0.02365 0.02490 Eigenvalues --- 0.02516 0.02694 0.02789 0.03243 0.04348 Eigenvalues --- 0.04667 0.05022 0.05160 0.05509 0.05546 Eigenvalues --- 0.05624 0.05986 0.06740 0.06962 0.07151 Eigenvalues --- 0.07734 0.08455 0.08555 0.09548 0.12775 Eigenvalues --- 0.14849 0.15380 0.15867 0.15961 0.15992 Eigenvalues --- 0.16001 0.16001 0.16004 0.16007 0.16016 Eigenvalues --- 0.16029 0.16060 0.16305 0.17370 0.17673 Eigenvalues --- 0.18857 0.19424 0.20945 0.22019 0.22172 Eigenvalues --- 0.22635 0.23041 0.23246 0.23390 0.23732 Eigenvalues --- 0.24124 0.24579 0.24863 0.24966 0.25002 Eigenvalues --- 0.25264 0.25728 0.25846 0.25967 0.27269 Eigenvalues --- 0.28256 0.29473 0.30225 0.30308 0.32191 Eigenvalues --- 0.33225 0.33447 0.34075 0.34596 0.34698 Eigenvalues --- 0.34773 0.34975 0.35002 0.35340 0.35523 Eigenvalues --- 0.35550 0.35574 0.35603 0.35676 0.35705 Eigenvalues --- 0.36013 0.36056 0.36089 0.36285 0.36894 Eigenvalues --- 0.38183 0.40545 0.41121 0.42560 0.42789 Eigenvalues --- 0.43389 0.44081 0.46103 0.46194 0.46632 Eigenvalues --- 0.47180 0.47316 0.47530 0.47916 0.48283 Eigenvalues --- 0.48643 0.49330 0.50793 0.51462 0.51994 Eigenvalues --- 0.52972 0.53538 0.54062 0.56519 0.60156 Eigenvalues --- 0.65241 0.67076 1.30768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-2.31837353D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53793322D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00011280 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 3.27789 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 0.00000 -0.00001 -0.00001 2.73849 R10 2.48977 -0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93233 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 0.00000 -0.00001 -0.00001 2.95406 R22 2.88271 0.00000 0.00000 0.00001 0.00001 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 0.00001 0.00001 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61470 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 0.00000 0.00000 -0.00001 -0.00001 1.86280 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 0.00000 0.00001 0.00001 2.11319 A5 2.25997 0.00000 0.00000 -0.00001 -0.00001 2.25996 A6 1.79151 0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 -0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 0.00000 0.00000 0.00001 0.00001 1.85715 A18 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 0.00000 0.00000 0.00000 1.91525 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86985 0.00000 0.00000 -0.00000 -0.00000 1.86985 A24 1.91185 0.00000 0.00000 0.00000 0.00000 1.91186 A25 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A26 1.92793 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 -0.00000 0.00000 0.00000 0.00000 1.94766 A28 1.93272 0.00000 0.00000 0.00001 0.00001 1.93273 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00001 -0.00001 1.90808 A31 1.90145 0.00000 0.00000 0.00000 0.00000 1.90145 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89019 A33 1.92382 -0.00000 0.00000 -0.00001 -0.00001 1.92381 A34 1.92587 -0.00000 0.00000 0.00000 0.00000 1.92587 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89595 A37 1.89557 -0.00000 0.00000 -0.00000 -0.00000 1.89557 A38 1.88809 -0.00000 0.00000 0.00000 0.00000 1.88809 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98330 A40 2.14199 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2.09440 A59 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A60 2.08963 -0.00000 0.00000 0.00000 0.00000 2.08963 A61 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A62 2.09944 0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10734 0.00000 0.00000 0.00000 0.00000 2.10734 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08384 A65 2.09198 -0.00000 0.00000 -0.00001 -0.00001 2.09198 A66 2.10600 0.00000 0.00000 -0.00000 -0.00000 2.10600 A67 2.13522 -0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 A69 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A70 2.09064 0.00000 0.00000 -0.00000 -0.00000 2.09064 A71 2.10078 0.00000 0.00000 0.00000 0.00000 2.10079 A72 2.06804 -0.00000 0.00000 -0.00000 -0.00000 2.06804 A73 2.07462 -0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14053 0.00000 0.00000 0.00000 0.00000 2.14053 A75 2.06137 -0.00000 0.00000 0.00000 0.00000 2.06137 A76 2.09964 0.00000 0.00000 -0.00000 -0.00000 2.09964 A77 2.12217 0.00000 0.00000 0.00000 0.00000 2.12218 A78 2.07931 0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12245 0.00000 0.00000 0.00000 0.00000 2.12246 A80 2.08142 -0.00000 0.00000 -0.00000 -0.00000 2.08142 A81 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A82 2.05365 -0.00000 0.00000 -0.00000 -0.00000 2.05365 A83 2.15154 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14188 -0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D2 3.11345 -0.00000 0.00000 -0.00002 -0.00002 3.11344 D3 0.00683 0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11453 0.00000 0.00000 -0.00001 -0.00001 -3.11454 D5 1.27072 0.00000 0.00000 -0.00003 -0.00003 1.27070 D6 -0.83675 -0.00000 0.00000 -0.00003 -0.00003 -0.83678 D7 -2.93556 -0.00000 0.00000 -0.00003 -0.00003 -2.93559 D8 0.00095 -0.00000 0.00000 0.00001 0.00001 0.00096 D9 3.11821 -0.00000 0.00000 -0.00001 -0.00001 3.11820 D10 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D11 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0.00000 0.00000 0.00001 0.00001 -3.14059 D30 0.92683 -0.00000 0.00000 -0.00003 -0.00003 0.92680 D31 3.04194 -0.00000 0.00000 -0.00002 -0.00002 3.04192 D32 -1.12266 -0.00000 0.00000 -0.00002 -0.00002 -1.12269 D33 3.05262 -0.00000 0.00000 -0.00002 -0.00002 3.05260 D34 -1.11545 -0.00000 0.00000 -0.00001 -0.00001 -1.11546 D35 1.00313 -0.00000 0.00000 -0.00002 -0.00002 1.00312 D36 -1.14027 0.00000 0.00000 -0.00003 -0.00003 -1.14029 D37 0.97485 -0.00000 0.00000 -0.00002 -0.00002 0.97483 D38 3.09343 0.00000 0.00000 -0.00002 -0.00002 3.09341 D39 -1.05502 0.00000 0.00000 -0.00002 -0.00002 -1.05504 D40 1.07486 -0.00000 0.00000 -0.00002 -0.00002 1.07484 D41 3.14029 0.00000 0.00000 -0.00002 -0.00002 3.14027 D42 3.11866 -0.00000 0.00000 -0.00002 -0.00002 3.11864 D43 -1.03465 -0.00000 0.00000 -0.00002 -0.00002 -1.03467 D44 1.03078 0.00000 0.00000 -0.00002 -0.00002 1.03076 D45 1.00846 0.00000 0.00000 -0.00002 -0.00002 1.00844 D46 3.13834 -0.00000 0.00000 -0.00002 -0.00002 3.13832 D47 -1.07941 0.00000 0.00000 -0.00002 -0.00002 -1.07943 D48 -0.01007 0.00000 0.00000 0.00000 0.00000 -0.01007 D49 -3.13617 0.00000 0.00000 -0.00000 -0.00000 -3.13617 D50 2.06760 -0.00000 0.00000 0.00000 0.00000 2.06760 D51 -1.05849 -0.00000 0.00000 -0.00000 -0.00000 -1.05850 D52 -2.10670 0.00000 0.00000 0.00000 0.00000 -2.10670 D53 1.05039 0.00000 0.00000 -0.00000 -0.00000 1.05039 D54 1.00361 -0.00000 0.00000 -0.00002 -0.00002 1.00359 D55 3.09768 -0.00000 0.00000 -0.00003 -0.00003 3.09765 D56 -1.09496 -0.00000 0.00000 -0.00002 -0.00002 -1.09498 D57 -1.14039 -0.00000 0.00000 -0.00003 -0.00003 -1.14042 D58 0.95367 -0.00000 0.00000 -0.00003 -0.00003 0.95364 D59 3.04422 -0.00000 0.00000 -0.00003 -0.00003 3.04420 D60 3.08023 0.00000 0.00000 -0.00002 -0.00002 3.08021 D61 -1.10889 0.00000 0.00000 -0.00003 -0.00003 -1.10891 D62 0.98166 0.00000 0.00000 -0.00002 -0.00002 0.98164 D63 2.38668 0.00000 0.00000 0.00011 0.00011 2.38679 D64 -0.78626 0.00000 0.00000 0.00009 0.00009 -0.78617 D65 -1.74363 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01492 D103 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D105 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01163 D106 3.12677 -0.00000 0.00000 -0.00000 -0.00000 3.12677 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 -0.00001 -0.00001 0.00013 D109 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00036 D111 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D112 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D116 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D117 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D121 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000689 0.000006 NO RMS Displacement 0.000113 0.000004 NO Predicted change in Energy=-1.296208D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978097 7.926306 6.673559 2 9 0 -1.989406 10.819202 2.821724 3 9 0 2.367530 9.376245 -0.054916 4 8 0 1.084464 8.418420 4.469821 5 7 0 1.125921 11.197370 5.089315 6 7 0 2.143141 10.918348 5.935868 7 7 0 2.702524 12.622609 4.566919 8 7 0 -0.492332 7.381559 6.489987 9 7 0 3.769311 4.254859 11.990210 10 6 0 3.060354 11.796276 5.583941 11 6 0 1.480631 12.212734 4.284067 12 6 0 -0.101805 10.427947 5.115864 13 6 0 -0.055099 9.191358 4.179647 14 6 0 -1.351192 8.339248 4.373852 15 6 0 -1.368945 7.117911 3.443950 16 6 0 -1.478331 7.879551 5.803320 17 6 0 -2.193880 7.228590 8.034106 18 6 0 -0.874542 7.012738 7.765480 19 6 0 2.985413 4.722652 11.278699 20 6 0 0.121023 6.429873 8.682279 21 6 0 -0.114553 6.371256 10.060169 22 6 0 0.818134 5.809979 10.914160 23 6 0 2.013911 5.301975 10.397305 24 6 0 2.264525 5.362167 9.023855 25 6 0 1.322587 5.922618 8.178039 26 6 0 0.069744 9.649395 2.729935 27 6 0 1.178897 9.294999 1.966140 28 6 0 1.283308 9.734455 0.658306 29 6 0 0.320474 10.524937 0.057864 30 6 0 -0.791313 10.885738 0.808383 31 6 0 -0.893045 10.445758 2.114690 32 1 0 4.018807 11.847602 6.081354 33 1 0 0.825811 12.617975 3.526309 34 1 0 0.912943 7.973625 5.322932 35 1 0 -2.207711 8.974753 4.140669 36 1 0 -2.744156 7.002752 8.934697 37 1 0 -1.027721 6.781885 10.475253 38 1 0 0.628730 5.770640 11.980394 39 1 0 3.191885 4.968136 8.624739 40 1 0 1.511433 5.963925 7.112611 41 1 0 1.953946 8.677587 2.398844 42 1 0 0.440818 10.847481 -0.969075 43 1 0 -1.579812 11.502689 0.394584 44 1 0 -0.929669 11.081105 4.841295 45 1 0 -0.240073 10.104669 6.146837 46 1 0 -0.486767 6.499232 3.616825 47 1 0 -2.259883 6.514021 3.627457 48 1 0 -1.377292 7.427856 2.397699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917620 0.000000 3 F 8.714954 5.416648 0.000000 4 O 4.647907 4.234224 4.799680 0.000000 5 N 5.482030 3.871724 5.596535 2.847465 0.000000 6 N 5.976921 5.175488 6.190148 3.085406 1.352495 7 N 7.665679 5.320920 5.657955 4.505857 2.188579 8 N 2.551367 5.245452 7.415749 2.764496 4.375047 9 N 9.342046 12.661538 13.163534 9.005548 10.139443 10 C 7.254434 5.838201 6.175213 4.068822 2.084555 11 C 6.630489 4.015164 5.259186 3.819459 1.343580 12 C 4.117970 2.996531 5.825860 2.421322 1.449148 13 C 4.045228 2.869734 4.882093 1.407210 2.499278 14 C 2.847102 2.994426 5.875223 2.438832 3.849265 15 C 3.697735 3.804167 5.594942 2.960228 5.057032 16 C 1.734589 4.218135 7.165868 2.938796 4.277834 17 C 1.718398 6.332711 9.531587 4.986719 5.953493 18 C 2.540047 6.338203 8.789527 4.083506 5.354891 19 C 8.187439 11.551501 12.267377 7.977038 9.148124 20 C 3.984823 7.620120 9.490336 4.756821 6.053779 21 C 4.699701 8.700252 10.840002 6.072934 7.038434 22 C 6.072307 9.922808 11.637848 6.957328 7.940248 23 C 6.758220 10.190965 11.223798 6.761004 7.982416 24 C 6.291565 9.292018 9.927109 5.610032 7.129279 25 C 4.977360 7.977215 8.988937 4.476228 6.115710 26 C 5.273570 2.370016 3.620749 2.360542 3.013041 27 C 6.427574 3.618475 2.346086 2.654378 3.657328 28 C 7.590273 4.070346 1.346305 4.037218 4.668912 29 C 7.835871 3.614009 2.350032 4.948379 5.139690 30 C 6.923911 2.343799 3.605849 4.797116 4.700987 31 C 5.610559 1.356970 4.059851 3.683379 3.672811 32 H 8.042632 6.912410 6.818220 4.792358 3.126616 33 H 6.810775 3.414304 5.070590 4.312004 2.133348 34 H 4.119056 4.772524 5.744947 0.977273 3.239208 35 H 2.847502 2.277996 6.220688 3.355036 4.117410 36 H 2.453655 7.245921 10.610181 6.049593 6.881808 37 H 4.423408 8.706392 11.364105 6.573035 7.289925 38 H 6.768943 10.780716 12.683552 7.976662 8.785417 39 H 7.115233 9.734255 9.769717 5.797329 7.454581 40 H 4.919307 7.364870 7.984377 3.631968 5.624171 41 H 6.569829 4.507257 2.584591 2.260998 3.778037 42 H 8.867474 4.502993 2.590839 5.991344 6.107036 43 H 7.360111 2.554589 4.506143 5.763561 5.427220 44 H 4.184017 2.295714 6.144180 3.359258 2.073761 45 H 3.538286 3.824539 6.766974 2.722172 2.044087 46 H 4.193672 4.642440 5.468628 2.622909 5.180877 47 H 3.433529 4.388274 6.570019 3.939667 5.961079 48 H 4.592822 3.472133 4.882134 3.366772 5.264990 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445407 6.432255 0.000000 9 N 9.148856 11.236660 7.628257 0.000000 10 C 1.317532 1.358382 5.738660 9.920478 0.000000 11 C 2.200636 1.319478 5.665591 11.311519 2.087733 12 C 2.439812 3.603074 3.364699 10.017444 3.477164 13 C 3.301374 4.419044 2.967190 10.000002 4.296939 14 C 4.615411 5.900599 2.476456 10.045431 5.733855 15 C 5.743494 6.938272 3.180613 10.374840 6.788619 16 C 4.729368 6.442425 1.300654 8.885592 5.999044 17 C 6.068498 8.067936 2.302817 7.749418 7.380653 18 C 5.263809 7.382198 1.381665 6.857085 6.566944 19 C 8.224471 10.370022 6.488164 1.157400 9.081413 20 C 5.637211 7.870853 2.467399 5.383595 6.858400 21 C 6.540879 8.785849 3.729562 4.825826 7.716703 22 C 7.254962 9.500018 4.874474 3.505100 8.323133 23 C 7.173895 9.383991 5.086557 2.591376 8.151041 24 C 6.357794 8.530542 4.254256 3.505677 7.339218 25 C 5.536963 7.735264 2.876102 4.827061 6.651996 26 C 4.023336 4.375619 4.426850 11.337570 4.658132 27 C 4.395881 4.489819 5.188395 11.515000 4.783801 28 C 5.476640 5.062891 6.534334 12.830363 5.627689 29 C 6.166671 5.514161 7.205115 13.913634 6.297680 30 C 5.907892 5.417583 6.682012 13.776832 6.202448 31 C 4.903384 4.866233 5.356595 12.553513 5.430374 32 H 2.098285 2.150988 6.361045 9.624270 1.081058 33 H 3.229562 2.145913 6.159622 12.257387 3.146779 34 H 3.249688 5.038572 1.920249 8.151113 4.392285 35 H 5.092173 6.131799 3.316638 10.936978 6.147889 36 H 6.943381 8.962511 3.345267 7.701450 8.240011 37 H 6.911636 9.106986 4.065537 5.629607 8.110574 38 H 8.082613 10.305810 5.830644 3.487254 9.117878 39 H 6.613237 8.677346 4.894408 3.488349 7.475777 40 H 5.131285 7.227539 2.532276 5.640025 6.225135 41 H 4.191342 4.563345 4.939779 10.716826 4.592951 42 H 7.112044 6.238078 8.277740 14.915918 7.120688 43 H 6.701318 6.082844 7.437758 14.683415 6.967550 44 H 3.265998 3.955293 4.073829 10.944635 4.121077 45 H 2.527112 4.182708 2.756214 9.189148 3.751161 46 H 5.641184 6.969218 3.005593 9.657380 6.671603 47 H 6.641799 7.926091 3.474325 10.554176 7.748224 48 H 6.090618 6.952401 4.187137 11.338947 6.994851 11 12 13 14 15 11 C 0.000000 12 C 2.526154 0.000000 13 C 3.390883 1.551720 0.000000 14 C 4.799081 2.544447 1.563222 0.000000 15 C 5.897720 3.918836 2.562542 1.535154 0.000000 16 C 5.462606 2.976868 2.526409 1.506939 2.481670 17 C 7.239234 4.809241 4.825318 3.916776 4.665007 18 C 6.686332 4.391041 4.275052 3.672869 4.350991 19 C 10.358117 8.947728 8.922477 8.919800 9.277985 20 C 7.391501 5.362235 5.284933 4.937173 5.489398 21 C 8.368443 6.395550 6.522044 6.143002 6.775348 22 C 9.240796 7.469415 7.586167 7.340218 7.892911 23 C 9.242005 7.658033 7.620196 7.538629 7.942952 24 C 8.367218 6.821586 6.596189 6.599920 6.886224 25 C 7.399565 5.630613 5.345075 5.240328 5.575363 26 C 3.313101 2.515597 1.525466 2.537323 2.998008 27 C 3.738584 3.583926 2.536355 3.621034 3.662667 28 C 4.396243 4.719035 3.806065 4.763662 4.651942 29 C 4.696320 5.076523 4.348400 5.118540 5.091909 30 C 4.359246 4.386272 3.844262 4.417086 4.634263 31 C 3.669161 3.103776 2.557287 3.122675 3.614966 32 H 3.131436 4.463970 5.221956 6.637846 7.638962 33 H 1.080374 2.860661 3.597854 4.874954 5.922368 34 H 4.401313 2.663885 1.930565 2.482084 3.077309 35 H 4.910087 2.738178 2.163834 1.091726 2.153325 36 H 8.162175 5.770396 5.884856 4.952562 5.661516 37 H 8.609107 6.547835 6.810742 6.305323 7.047593 38 H 10.072723 8.327422 8.545208 8.269057 8.869989 39 H 8.617077 7.278057 6.938108 7.076297 7.229334 40 H 6.859244 5.149468 4.633857 4.619262 4.804929 41 H 4.034273 3.830413 2.733401 3.865109 3.816601 42 H 5.526358 6.123473 5.431207 6.168420 6.054727 43 H 4.999856 5.062613 4.689744 5.088634 5.345032 44 H 2.720411 1.089662 2.184901 2.813176 4.225214 45 H 3.297677 1.089281 2.176738 2.737658 4.183380 46 H 6.079471 4.222571 2.783998 2.169327 1.091278 47 H 6.848206 4.710783 3.511997 2.171240 1.091847 48 H 5.883976 4.244506 2.834338 2.176350 1.091228 16 17 18 19 20 16 C 0.000000 17 C 2.431494 0.000000 18 C 2.228452 1.363600 0.000000 19 C 7.737622 6.605466 5.699689 0.000000 20 C 3.598319 2.533151 1.473568 4.226196 0.000000 21 C 4.717585 3.027136 2.500936 3.716517 1.399111 22 C 5.973070 4.402204 3.771733 2.451992 2.418993 23 C 6.320154 5.196351 4.265721 1.433976 2.792220 24 C 5.542385 4.933611 3.763195 2.452139 2.418940 25 C 4.161012 3.753908 2.487156 3.717391 1.398329 26 C 3.869700 6.254479 5.761975 10.288600 6.767448 27 C 4.877326 7.243333 6.561834 10.530604 7.377979 28 C 6.126867 8.530687 7.910499 11.866259 8.755302 29 C 6.576020 8.989344 8.554002 12.910289 9.549339 30 C 5.870141 8.219063 7.962930 12.723003 9.093147 31 C 4.531443 6.861620 6.611913 11.479349 7.764593 32 H 6.785371 7.984108 7.082164 8.879484 7.163053 33 H 5.739906 7.647499 7.230523 11.273845 8.085380 34 H 2.440863 4.190213 3.175602 7.094725 3.780942 35 H 2.120347 4.267098 4.331986 9.797978 5.703126 36 H 3.489500 1.079292 2.205136 6.597057 2.932773 37 H 4.820256 2.742019 2.723899 4.581616 2.158304 38 H 6.858822 5.066155 4.644150 2.672940 3.401457 39 H 6.184468 5.870686 4.631905 2.673275 3.401496 40 H 3.784515 4.022173 2.686843 4.590171 2.148070 41 H 4.899780 7.145644 6.290696 9.775340 6.920505 42 H 7.639181 10.054614 9.629532 13.928262 10.619142 43 H 6.510902 8.775379 8.659513 13.611544 9.864694 44 H 3.387694 5.160827 5.010539 9.858903 6.122995 45 H 2.569521 3.956131 3.547195 8.105917 4.479172 46 H 2.769339 4.791510 4.198261 8.597476 5.102259 47 H 2.685122 4.464697 4.392166 9.447944 5.588114 48 H 3.436931 5.698737 5.407232 10.257851 6.537345 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405697 1.398245 0.000000 24 C 2.784281 2.421949 1.397425 0.000000 25 C 2.410199 2.784514 2.405882 1.384469 0.000000 26 C 8.031967 9.070984 9.025985 7.925327 6.718655 27 C 8.702563 9.609505 9.366218 8.152122 7.069745 28 C 10.082666 10.990926 10.725147 9.490105 8.430779 29 C 10.839208 11.846420 11.706883 10.527227 9.387376 30 C 10.316690 11.422801 11.445310 10.360596 9.133070 31 C 8.963161 10.092039 10.174017 9.140553 7.882387 32 H 7.931331 8.369780 8.092731 7.334623 6.838942 33 H 9.088296 10.046354 10.106732 9.216272 8.167815 34 H 5.105365 5.996014 5.839444 4.726872 3.539220 35 H 6.797058 8.065465 8.393860 7.543022 6.170810 36 H 2.929213 4.246280 5.260330 5.271277 4.275234 37 H 1.083876 2.131765 3.383450 3.867950 3.396981 38 H 2.144871 1.083640 2.155120 3.403498 3.868131 39 H 3.868040 3.403651 2.154313 1.083766 2.145891 40 H 3.390847 3.867316 3.388196 2.140587 1.082823 41 H 8.264004 9.056702 8.681805 7.414799 6.433317 42 H 11.915925 12.912400 12.744484 11.544402 10.426001 43 H 11.040929 12.199122 12.305207 11.267175 10.007162 44 H 7.076987 8.229172 8.540039 7.771933 6.543433 45 H 5.410018 6.503194 6.797999 6.086179 4.904819 46 H 6.455355 7.445061 7.325416 6.172398 4.940741 47 H 6.782522 7.941404 8.097235 7.135695 5.821654 48 H 7.837370 8.942457 8.945017 7.838103 6.554955 26 27 28 29 30 26 C 0.000000 27 C 1.392551 0.000000 28 C 2.402420 1.383638 0.000000 29 C 2.823013 2.427170 1.382911 0.000000 30 C 2.441787 2.784345 2.377400 1.389074 0.000000 31 C 1.392725 2.374711 2.713580 2.389441 1.382161 32 H 5.626653 5.613898 6.431002 7.190934 7.201850 33 H 3.165173 3.687948 4.092607 4.082436 3.605947 34 H 3.200441 3.617294 4.999643 5.880574 5.636137 35 H 2.762628 4.037356 4.989110 5.046195 4.094164 36 H 7.309023 8.318986 9.601110 10.029751 9.215647 37 H 8.331686 9.142751 10.508614 11.151235 10.504564 38 H 10.046302 10.630572 12.013741 12.839201 12.369097 39 H 8.149273 8.192118 9.477579 10.607279 10.582027 40 H 5.904998 6.139446 7.478435 8.484732 8.322871 41 H 2.145751 1.081264 2.143874 3.400164 3.865481 42 H 3.905865 3.401536 2.144058 1.083107 2.163092 43 H 3.407286 3.867060 3.375449 2.163439 1.083323 44 H 2.739792 3.987824 4.920176 4.975278 4.040011 45 H 3.460995 4.488571 5.708041 6.129146 5.423377 46 H 3.319608 3.649042 4.727861 5.433612 5.217425 47 H 4.007902 4.724301 5.633938 5.957154 5.405163 48 H 2.671989 3.194772 3.927427 4.236643 3.850486 31 32 33 34 35 31 C 0.000000 32 H 6.467293 0.000000 33 H 3.108965 4.161364 0.000000 34 H 4.434620 5.022877 4.980506 0.000000 35 H 2.827861 7.126643 4.780457 3.484033 0.000000 36 H 7.860878 8.794988 8.574734 5.230852 5.211455 37 H 9.129136 8.392573 9.261930 5.633190 6.806467 38 H 11.022914 9.122542 10.881011 7.018241 8.931574 39 H 9.437782 7.381034 9.492751 5.012830 8.081800 40 H 7.130747 6.478277 7.589995 2.756816 5.632900 41 H 3.363410 5.279538 4.250943 3.182694 4.521245 42 H 3.383811 7.969366 4.846787 6.933347 6.052380 43 H 2.132490 7.987668 4.103484 6.554138 4.562660 44 H 2.799890 5.158748 2.678221 3.644671 2.561442 45 H 4.098893 4.602191 3.784176 2.559222 3.028699 46 H 4.242232 7.414793 6.258599 2.654020 3.060109 47 H 4.428913 8.595967 6.840322 3.882255 2.514222 48 H 3.069580 7.888051 5.750196 3.755001 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316947 0.000000 38 H 4.708580 2.455991 0.000000 39 H 6.282700 4.951682 4.298162 0.000000 40 H 4.744386 4.292286 4.950942 2.470231 0.000000 41 H 8.221594 8.815464 10.100130 7.352162 5.457049 42 H 11.091019 12.233492 13.910369 11.583451 9.503104 43 H 9.723099 11.144984 13.113543 11.541443 9.239350 44 H 6.056506 7.087622 9.033071 8.286739 6.107650 45 H 4.864615 5.513299 7.319085 6.655997 4.598506 46 H 5.799060 6.885532 8.469029 6.399682 4.062004 47 H 5.351651 6.962922 8.869512 7.555419 5.164468 48 H 6.691889 8.110879 9.929679 8.105777 5.719985 41 42 43 44 45 41 H 0.000000 42 H 4.282625 0.000000 43 H 4.948303 2.524244 0.000000 44 H 4.478582 5.974380 4.513718 0.000000 45 H 4.571404 7.186904 6.069413 1.770144 0.000000 46 H 3.490815 6.387344 6.050798 4.763302 4.411461 47 H 4.893554 6.870282 5.983375 4.909290 4.829044 48 H 3.557946 5.131718 4.545079 4.417890 4.744959 46 47 48 46 H 0.000000 47 H 1.773210 0.000000 48 H 1.772469 1.768154 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299179 0.0724523 0.0654868 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4529084479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000023 -0.000049 0.000051 Rot= 1.000000 0.000002 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2414 2236. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000438 0.000001200 -0.000000031 2 9 0.000000871 0.000000844 0.000000479 3 9 -0.000000283 0.000000390 -0.000000111 4 8 -0.000000594 -0.000000441 0.000000561 5 7 0.000001430 0.000001456 -0.000000929 6 7 0.000000106 0.000000503 0.000000841 7 7 0.000000218 0.000001056 0.000001069 8 7 0.000000083 -0.000000371 0.000001063 9 7 -0.000000689 -0.000001941 -0.000001311 10 6 0.000001263 -0.000003451 0.000000096 11 6 0.000002012 -0.000000613 0.000000541 12 6 -0.000000629 -0.000002318 0.000000662 13 6 0.000000836 0.000002422 -0.000001291 14 6 -0.000001478 -0.000001440 0.000000744 15 6 0.000000953 0.000001628 0.000000325 16 6 -0.000000637 0.000001320 -0.000000670 17 6 -0.000000720 0.000000216 -0.000000478 18 6 0.000000593 0.000000233 -0.000001428 19 6 0.000000071 -0.000002094 -0.000000432 20 6 0.000000223 -0.000000746 0.000000572 21 6 -0.000000149 -0.000000469 -0.000001317 22 6 0.000001337 -0.000001730 -0.000000693 23 6 -0.000001383 -0.000000817 -0.000000952 24 6 -0.000000176 -0.000001416 0.000000095 25 6 -0.000001036 -0.000000692 -0.000000483 26 6 -0.000001197 0.000000401 0.000001047 27 6 0.000000162 0.000000710 -0.000000459 28 6 0.000000113 0.000000298 0.000001041 29 6 -0.000000469 0.000001045 0.000000119 30 6 0.000000491 0.000001129 0.000000102 31 6 -0.000000023 0.000001136 0.000001945 32 1 0.000001070 -0.000000761 0.000000012 33 1 0.000000521 -0.000000058 0.000000632 34 1 0.000000085 -0.000000217 -0.000000256 35 1 -0.000000352 0.000000942 0.000000214 36 1 0.000000189 0.000000227 0.000000011 37 1 -0.000000066 -0.000000407 -0.000000316 38 1 0.000000121 -0.000001255 -0.000000612 39 1 -0.000000915 -0.000001346 -0.000000735 40 1 -0.000000914 -0.000000423 -0.000000687 41 1 -0.000000089 -0.000000017 -0.000000437 42 1 -0.000000162 0.000001130 0.000000419 43 1 0.000000433 0.000001360 0.000000572 44 1 0.000000628 0.000000836 0.000000173 45 1 0.000000948 0.000000245 0.000000668 46 1 -0.000001277 0.000000336 -0.000000561 47 1 -0.000001251 0.000000772 -0.000000079 48 1 -0.000000704 0.000001188 0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003451 RMS 0.000000924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001411 RMS 0.000000372 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 DE= 2.12D-10 DEPred=-1.30D-10 R=-1.63D+00 Trust test=-1.63D+00 RLast= 3.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00296 0.00325 0.00437 0.00582 0.00661 Eigenvalues --- 0.00884 0.01087 0.01236 0.01623 0.01679 Eigenvalues --- 0.01840 0.01974 0.02102 0.02126 0.02147 Eigenvalues --- 0.02179 0.02190 0.02218 0.02231 0.02238 Eigenvalues --- 0.02239 0.02253 0.02265 0.02273 0.02287 Eigenvalues --- 0.02300 0.02307 0.02334 0.02393 0.02488 Eigenvalues --- 0.02531 0.03158 0.03362 0.03493 0.04354 Eigenvalues --- 0.04753 0.05190 0.05262 0.05503 0.05581 Eigenvalues --- 0.05702 0.06022 0.06762 0.07069 0.07351 Eigenvalues --- 0.08201 0.08552 0.08649 0.09721 0.12876 Eigenvalues --- 0.15117 0.15698 0.15953 0.15963 0.15969 Eigenvalues --- 0.16001 0.16002 0.16002 0.16005 0.16018 Eigenvalues --- 0.16042 0.16150 0.16664 0.17481 0.18118 Eigenvalues --- 0.19377 0.19727 0.21791 0.22026 0.22413 Eigenvalues --- 0.22644 0.23092 0.23252 0.23664 0.23813 Eigenvalues --- 0.24087 0.24613 0.24890 0.25003 0.25065 Eigenvalues --- 0.25266 0.25345 0.25825 0.26382 0.26727 Eigenvalues --- 0.28313 0.29497 0.30009 0.30157 0.32851 Eigenvalues --- 0.33177 0.33507 0.34116 0.34622 0.34710 Eigenvalues --- 0.34818 0.34943 0.35160 0.35426 0.35526 Eigenvalues --- 0.35553 0.35573 0.35600 0.35693 0.35797 Eigenvalues --- 0.36029 0.36093 0.36149 0.36359 0.37312 Eigenvalues --- 0.38793 0.40721 0.41941 0.42790 0.43161 Eigenvalues --- 0.43289 0.43895 0.46010 0.46122 0.46709 Eigenvalues --- 0.47345 0.47355 0.47613 0.47910 0.48472 Eigenvalues --- 0.48692 0.49120 0.51227 0.52025 0.52306 Eigenvalues --- 0.52978 0.54017 0.55809 0.59624 0.61438 Eigenvalues --- 0.66966 0.70797 1.30641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.15944067D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34748 0.65252 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 -0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 -0.00000 -0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 -0.00000 -0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 -0.00000 -0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R9 2.73849 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 -0.00000 0.00000 2.45788 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 -0.00000 0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93233 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 0.00000 2.05844 R21 2.95406 0.00000 0.00001 0.00000 0.00001 2.95407 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64246 -0.00000 -0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 -0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 -0.00000 0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 -0.00000 -0.00000 -0.00000 1.56249 A2 1.86280 0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11319 -0.00000 -0.00000 -0.00000 -0.00001 2.11318 A5 2.25996 0.00000 0.00000 0.00000 0.00001 2.25996 A6 1.79151 0.00000 0.00000 -0.00000 0.00000 1.79151 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 -0.00000 -0.00000 0.00000 -0.00000 1.96045 A9 2.00639 -0.00000 -0.00000 0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 -0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 -0.00000 0.00000 1.96770 A16 1.89735 -0.00000 -0.00000 0.00000 -0.00000 1.89735 A17 1.85715 -0.00000 -0.00000 -0.00000 -0.00001 1.85714 A18 1.92679 -0.00000 -0.00000 0.00000 0.00000 1.92679 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 0.00000 -0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 -0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 0.00000 0.00000 0.00000 0.00000 1.86985 A24 1.91186 -0.00000 -0.00000 0.00000 -0.00000 1.91186 A25 1.91406 -0.00000 0.00000 0.00000 0.00000 1.91406 A26 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A27 1.94766 0.00000 -0.00000 -0.00000 -0.00000 1.94766 A28 1.93273 -0.00000 -0.00001 -0.00000 -0.00001 1.93272 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 0.00000 0.00001 0.00000 0.00001 1.90809 A31 1.90145 -0.00000 -0.00000 -0.00000 -0.00000 1.90145 A32 1.89019 0.00000 0.00000 0.00000 0.00000 1.89019 A33 1.92381 0.00000 0.00001 0.00000 0.00001 1.92382 A34 1.92587 -0.00000 -0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 -0.00000 -0.00000 -0.00000 -0.00000 1.93359 A36 1.89595 -0.00000 -0.00000 -0.00000 -0.00000 1.89594 A37 1.89557 -0.00000 0.00000 0.00000 0.00000 1.89557 A38 1.88809 0.00000 -0.00000 -0.00000 -0.00000 1.88809 A39 1.98330 0.00000 0.00000 0.00000 0.00000 1.98330 A40 2.14198 -0.00000 0.00000 -0.00000 0.00000 2.14199 A41 2.15752 -0.00000 -0.00000 0.00000 -0.00000 2.15752 A42 1.92821 0.00000 -0.00000 0.00000 -0.00000 1.92821 A43 2.10941 -0.00000 0.00000 0.00000 0.00000 2.10941 A44 2.24536 -0.00000 -0.00000 -0.00000 -0.00000 2.24536 A45 1.99024 -0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A47 2.20649 -0.00000 -0.00000 0.00000 -0.00000 2.20649 A48 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A49 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A50 2.07672 -0.00000 0.00000 -0.00000 0.00000 2.07672 A51 2.10758 0.00000 -0.00000 -0.00000 -0.00000 2.10757 A52 2.09802 -0.00000 -0.00000 -0.00000 -0.00000 2.09802 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08948 0.00000 0.00000 0.00000 0.00000 2.08948 A55 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A56 2.09439 -0.00000 -0.00000 -0.00000 -0.00000 2.09439 A57 2.09320 -0.00000 -0.00000 0.00000 -0.00000 2.09320 A58 2.09440 0.00000 -0.00000 -0.00000 -0.00000 2.09440 A59 2.09558 -0.00000 0.00000 -0.00000 0.00000 2.09558 A60 2.08963 0.00000 -0.00000 -0.00000 -0.00000 2.08963 A61 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10734 0.00000 -0.00000 0.00000 -0.00000 2.10734 A64 2.08384 -0.00000 -0.00000 -0.00000 -0.00000 2.08384 A65 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A66 2.10600 0.00000 0.00000 0.00000 0.00000 2.10600 A67 2.13522 -0.00000 -0.00000 -0.00000 -0.00000 2.13522 A68 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 A69 2.09176 -0.00000 0.00000 -0.00000 0.00000 2.09176 A70 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A71 2.10079 -0.00000 -0.00000 -0.00000 -0.00000 2.10079 A72 2.06804 0.00000 0.00000 -0.00000 0.00000 2.06804 A73 2.07462 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0.00002 -0.83676 D7 -2.93559 -0.00000 0.00002 -0.00000 0.00002 -2.93557 D8 0.00096 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D9 3.11820 -0.00000 0.00000 -0.00000 -0.00000 3.11820 D10 -0.00151 -0.00000 -0.00000 -0.00000 -0.00000 -0.00151 D11 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D12 -3.11608 -0.00000 -0.00001 0.00000 -0.00001 -3.11609 D13 0.03456 0.00000 -0.00001 0.00001 -0.00000 0.03455 D14 -1.55948 -0.00000 0.00000 -0.00001 -0.00000 -1.55948 D15 2.58135 -0.00000 0.00000 -0.00001 -0.00000 2.58135 D16 0.54171 0.00000 0.00001 -0.00001 -0.00000 0.54171 D17 1.55236 -0.00000 0.00001 -0.00001 0.00000 1.55236 D18 -0.59000 0.00000 0.00002 -0.00001 0.00000 -0.58999 D19 -2.62964 0.00000 0.00002 -0.00001 0.00000 -2.62964 D20 -0.00013 0.00000 0.00001 0.00000 0.00001 -0.00012 D21 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D22 -0.00074 -0.00000 -0.00001 -0.00000 -0.00001 -0.00075 D23 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D24 0.00132 0.00000 0.00001 0.00000 0.00001 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0.00000 0.00000 -0.01029 D80 3.11373 0.00000 -0.00000 0.00000 -0.00000 3.11372 D81 -3.13282 0.00000 0.00000 -0.00000 0.00000 -3.13282 D82 0.00086 0.00000 0.00000 -0.00000 0.00000 0.00086 D83 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D84 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D85 0.00657 -0.00000 -0.00000 -0.00000 -0.00000 0.00657 D86 3.13915 -0.00000 -0.00000 -0.00000 -0.00000 3.13915 D87 -3.11765 -0.00000 0.00000 0.00000 0.00000 -3.11765 D88 0.01493 0.00000 0.00000 -0.00000 0.00000 0.01493 D89 3.13854 0.00000 0.00000 -0.00000 -0.00000 3.13854 D90 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D91 0.00593 0.00000 0.00000 -0.00000 0.00000 0.00593 D92 -3.13218 0.00000 0.00000 0.00000 0.00000 -3.13218 D93 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D94 0.00332 0.00000 0.00000 0.00000 0.00000 0.00332 D95 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D96 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D97 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D98 -3.13392 -0.00000 -0.00000 -0.00000 -0.00000 -3.13392 D99 3.13792 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D100 0.00427 -0.00000 -0.00000 -0.00000 -0.00000 0.00427 D101 -3.12672 0.00000 0.00000 0.00000 0.00000 -3.12672 D102 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D103 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D104 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D105 -0.01163 -0.00000 -0.00000 -0.00000 -0.00000 -0.01164 D106 3.12677 0.00000 0.00000 -0.00000 -0.00000 3.12677 D107 -3.13827 0.00000 0.00000 -0.00000 0.00000 -3.13827 D108 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00014 D109 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D110 -0.00036 -0.00000 -0.00000 0.00000 -0.00000 -0.00036 D111 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D112 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 D113 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 0.00000 0.00049 D115 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D116 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D121 3.13817 0.00000 -0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 -0.00000 0.00000 -0.00000 -0.00386 D124 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000443 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-1.859530D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978064 7.926392 6.673583 2 9 0 -1.989415 10.819172 2.821710 3 9 0 2.367565 9.376278 -0.054895 4 8 0 1.084478 8.418439 4.469833 5 7 0 1.125880 11.197401 5.089310 6 7 0 2.143101 10.918401 5.935869 7 7 0 2.702452 12.622677 4.566924 8 7 0 -0.492325 7.381535 6.489978 9 7 0 3.769282 4.254759 11.990185 10 6 0 3.060298 11.796346 5.583944 11 6 0 1.480572 12.212772 4.284064 12 6 0 -0.101829 10.427946 5.115859 13 6 0 -0.055095 9.191359 4.179646 14 6 0 -1.351176 8.339225 4.373845 15 6 0 -1.368892 7.117878 3.443958 16 6 0 -1.478317 7.879552 5.803319 17 6 0 -2.193852 7.228671 8.034130 18 6 0 -0.874527 7.012759 7.765486 19 6 0 2.985391 4.722572 11.278680 20 6 0 0.121029 6.429870 8.682280 21 6 0 -0.114500 6.371341 10.060181 22 6 0 0.818179 5.810039 10.914166 23 6 0 2.013897 5.301921 10.397292 24 6 0 2.264465 5.362023 9.023829 25 6 0 1.322536 5.922500 8.178020 26 6 0 0.069751 9.649394 2.729936 27 6 0 1.178916 9.295016 1.966150 28 6 0 1.283332 9.734472 0.658317 29 6 0 0.320489 10.524937 0.057867 30 6 0 -0.791308 10.885723 0.808377 31 6 0 -0.893043 10.445744 2.114685 32 1 0 4.018747 11.847696 6.081361 33 1 0 0.825744 12.617998 3.526303 34 1 0 0.912952 7.973628 5.322935 35 1 0 -2.207706 8.974708 4.140642 36 1 0 -2.744119 7.002873 8.934736 37 1 0 -1.027622 6.782061 10.475276 38 1 0 0.628813 5.770771 11.980409 39 1 0 3.191779 4.967902 8.624699 40 1 0 1.511342 5.963743 7.112583 41 1 0 1.953973 8.677615 2.398859 42 1 0 0.440834 10.847482 -0.969072 43 1 0 -1.579813 11.502661 0.394570 44 1 0 -0.929708 11.081086 4.841288 45 1 0 -0.240086 10.104671 6.146835 46 1 0 -0.486715 6.499205 3.616860 47 1 0 -2.259831 6.513982 3.627447 48 1 0 -1.377216 7.427813 2.397704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917573 0.000000 3 F 8.714949 5.416648 0.000000 4 O 4.647888 4.234223 4.799681 0.000000 5 N 5.481950 3.871709 5.596527 2.847471 0.000000 6 N 5.976844 5.175473 6.190136 3.085410 1.352495 7 N 7.665596 5.320904 5.657956 4.505872 2.188579 8 N 2.551367 5.245457 7.415750 2.764501 4.375076 9 N 9.342046 12.661558 13.163538 9.005560 10.139523 10 C 7.254355 5.838185 6.175202 4.068828 2.084555 11 C 6.630406 4.015148 5.259185 3.819471 1.343580 12 C 4.117888 2.996524 5.825858 2.421320 1.449150 13 C 4.045196 2.869731 4.882091 1.407210 2.499279 14 C 2.847101 2.994430 5.875224 2.438832 3.849269 15 C 3.697784 3.804185 5.594949 2.960220 5.057032 16 C 1.734587 4.218125 7.165868 2.938792 4.277823 17 C 1.718398 6.332678 9.531583 4.986703 5.953436 18 C 2.540047 6.338191 8.789524 4.083499 5.354883 19 C 8.187440 11.551518 12.267380 7.977049 9.148196 20 C 3.984823 7.620120 9.490336 4.756822 6.053801 21 C 4.699705 8.700228 10.839975 6.072903 7.038391 22 C 6.072310 9.922794 11.637824 6.957305 7.940232 23 C 6.758220 10.190977 11.223800 6.761012 7.982477 24 C 6.291562 9.292053 9.927140 5.610074 7.129407 25 C 4.977356 7.977247 8.988969 4.476275 6.115830 26 C 5.273543 2.370015 3.620750 2.360542 3.013034 27 C 6.427561 3.618475 2.346085 2.654380 3.657322 28 C 7.590261 4.070346 1.346305 4.037219 4.668902 29 C 7.835853 3.614009 2.350033 4.948379 5.139677 30 C 6.923885 2.343800 3.605849 4.797116 4.700972 31 C 5.610525 1.356969 4.059852 3.683378 3.672797 32 H 8.042556 6.912394 6.818207 4.792365 3.126616 33 H 6.810689 3.414285 5.070596 4.312016 2.133346 34 H 4.119039 4.772523 5.744945 0.977272 3.239232 35 H 2.847492 2.277999 6.220683 3.355037 4.117418 36 H 2.453657 7.245882 10.610177 6.049574 6.881734 37 H 4.423413 8.706342 11.364056 6.572978 7.289817 38 H 6.768948 10.780688 12.683512 7.976624 8.785364 39 H 7.115229 9.734311 9.769773 5.797399 7.454768 40 H 4.919296 7.364922 7.984438 3.632062 5.624357 41 H 6.569824 4.507258 2.584588 2.261002 3.778040 42 H 8.867458 4.502993 2.590840 5.991345 6.107022 43 H 7.360082 2.554591 4.506142 5.763561 5.427203 44 H 4.183917 2.295708 6.144184 3.359258 2.073761 45 H 3.538203 3.824542 6.766969 2.722165 2.044085 46 H 4.193714 4.642465 5.468660 2.622912 5.180889 47 H 3.433613 4.388280 6.570021 3.939666 5.961081 48 H 4.592868 3.472158 4.882125 3.366748 5.264980 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445439 6.432286 0.000000 9 N 9.148952 11.236768 7.628257 0.000000 10 C 1.317531 1.358383 5.738691 9.920590 0.000000 11 C 2.200636 1.319478 5.665618 11.311607 2.087733 12 C 2.439810 3.603077 3.364715 10.017489 3.477163 13 C 3.301373 4.419049 2.967199 10.000020 4.296939 14 C 4.615414 5.900605 2.476452 10.045426 5.733858 15 C 5.743491 6.938278 3.180585 10.374790 6.788617 16 C 4.729360 6.442417 1.300655 8.885592 5.999035 17 C 6.068440 8.067875 2.302816 7.749419 7.380593 18 C 5.263803 7.382191 1.381663 6.857085 6.566938 19 C 8.224560 10.370120 6.488163 1.157399 9.081515 20 C 5.637239 7.870880 2.467399 5.383595 6.858429 21 C 6.540831 8.785800 3.729556 4.825827 7.716652 22 C 7.254944 9.499999 4.874470 3.505100 8.323114 23 C 7.173970 9.384070 5.086556 2.591376 8.151125 24 C 6.357953 8.530705 4.254259 3.505678 7.339392 25 C 5.537111 7.735408 2.876107 4.827062 6.652151 26 C 4.023328 4.375620 4.426853 11.337584 4.658125 27 C 4.395873 4.489823 5.188398 11.515010 4.783793 28 C 5.476627 5.062888 6.534335 12.830371 5.627675 29 C 6.166656 5.514151 7.205116 13.913645 6.297663 30 C 5.907876 5.417568 6.682014 13.776846 6.202430 31 C 4.903369 4.866221 5.356598 12.553528 5.430358 32 H 2.098286 2.150987 6.361080 9.624402 1.081058 33 H 3.229561 2.145914 6.159644 12.257466 3.146780 34 H 3.249714 5.038602 1.920252 8.151124 4.392310 35 H 5.092181 6.131806 3.316642 10.936985 6.147896 36 H 6.943306 8.962428 3.345266 7.701448 8.239930 37 H 6.911513 9.106858 4.065527 5.629609 8.110442 38 H 8.082551 10.305743 5.830638 3.487253 9.117808 39 H 6.613469 8.677589 4.894414 3.488349 7.476037 40 H 5.131512 7.227760 2.532282 5.640029 6.225372 41 H 4.191341 4.563359 4.939783 10.716834 4.592952 42 H 7.112029 6.238067 8.277742 14.915928 7.120671 43 H 6.701301 6.082825 7.437762 14.683432 6.967530 44 H 3.265996 3.955296 4.073838 10.944678 4.121077 45 H 2.527102 4.182703 2.756236 9.189191 3.751152 46 H 5.641191 6.969240 3.005553 9.657309 6.671613 47 H 6.641802 7.926097 3.474307 10.554130 7.748227 48 H 6.090603 6.952396 4.187109 11.338889 6.994836 11 12 13 14 15 11 C 0.000000 12 C 2.526159 0.000000 13 C 3.390887 1.551718 0.000000 14 C 4.799086 2.544447 1.563225 0.000000 15 C 5.897726 3.918834 2.562542 1.535152 0.000000 16 C 5.462596 2.976850 2.526403 1.506937 2.481673 17 C 7.239174 4.809181 4.825295 3.916774 4.665030 18 C 6.686323 4.391023 4.275045 3.672864 4.350982 19 C 10.358196 8.947770 8.922494 8.919795 9.277938 20 C 7.391524 5.362242 5.284937 4.937169 5.489374 21 C 8.368398 6.395508 6.522018 6.142992 6.775339 22 C 9.240779 7.469393 7.586151 7.340209 7.892890 23 C 9.242070 7.658066 7.620209 7.538624 7.942909 24 C 8.367354 6.821668 6.596233 6.599920 6.886165 25 C 7.399688 5.630692 5.345120 5.240329 5.575308 26 C 3.313101 2.515594 1.525464 2.537325 2.998015 27 C 3.738586 3.583924 2.536354 3.621036 3.662673 28 C 4.396239 4.719032 3.806063 4.763664 4.651951 29 C 4.696310 5.076520 4.348397 5.118542 5.091923 30 C 4.359231 4.386267 3.844259 4.417088 4.634280 31 C 3.669148 3.103770 2.557284 3.122677 3.614982 32 H 3.131436 4.463970 5.221957 6.637851 7.638961 33 H 1.080374 2.860665 3.597858 4.874957 5.922375 34 H 4.401339 2.663895 1.930568 2.482078 3.077284 35 H 4.910094 2.738187 2.163837 1.091726 2.153322 36 H 8.162097 5.770325 5.884829 4.952561 5.661548 37 H 8.608993 6.547741 6.810689 6.305308 7.047600 38 H 10.072665 8.327374 8.545177 8.269046 8.869978 39 H 8.617278 7.278179 6.938176 7.076300 7.229259 40 H 6.859434 5.149596 4.633935 4.619265 4.804849 41 H 4.034284 3.830415 2.733403 3.865112 3.816601 42 H 5.526347 6.123470 5.431205 6.168421 6.054742 43 H 4.999837 5.062610 4.689741 5.088637 5.345052 44 H 2.720416 1.089663 2.184900 2.813173 4.225215 45 H 3.297677 1.089281 2.176739 2.737666 4.183381 46 H 6.079492 4.222576 2.784011 2.169330 1.091278 47 H 6.848209 4.710781 3.511998 2.171238 1.091847 48 H 5.883973 4.244500 2.834328 2.176346 1.091228 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473568 4.226196 0.000000 21 C 4.717581 3.027144 2.500937 3.716518 1.399110 22 C 5.973067 4.402210 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542387 4.933606 3.763194 2.452139 2.418940 25 C 4.161014 3.753901 2.487154 3.717392 1.398328 26 C 3.869694 6.254460 5.761967 10.288613 6.767449 27 C 4.877324 7.243322 6.561830 10.530613 7.377980 28 C 6.126865 8.530677 7.910494 11.866265 8.755302 29 C 6.576016 8.989330 8.553996 12.910298 9.549339 30 C 5.870135 8.219042 7.962922 12.723016 9.093148 31 C 4.531435 6.861595 6.611904 11.479362 7.764592 32 H 6.785366 7.984052 7.082162 8.879603 7.163088 33 H 5.739892 7.647437 7.230511 11.273915 8.085397 34 H 2.440858 4.190199 3.175595 7.094735 3.780943 35 H 2.120347 4.267094 4.331986 9.797985 5.703130 36 H 3.489498 1.079292 2.205135 6.597055 2.932770 37 H 4.820249 2.742033 2.723899 4.581618 2.158303 38 H 6.858819 5.066165 4.644152 2.672939 3.401457 39 H 6.184472 5.870679 4.631904 2.673275 3.401496 40 H 3.784516 4.022158 2.686836 4.590174 2.148068 41 H 4.899782 7.145640 6.290695 9.775347 6.920508 42 H 7.639177 10.054601 9.629526 13.928271 10.619142 43 H 6.510897 8.775357 8.659505 13.611559 9.864695 44 H 3.387668 5.160756 5.010515 9.858941 6.122996 45 H 2.569509 3.956066 3.547177 8.105956 4.479179 46 H 2.769338 4.791525 4.198241 8.597409 5.102219 47 H 2.685137 4.464749 4.392175 9.447902 5.588103 48 H 3.436932 5.698758 5.407221 10.257797 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398244 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031940 9.070965 9.025994 7.925365 6.718692 27 C 8.702536 9.609483 9.366224 8.152158 7.069782 28 C 10.082639 10.990904 10.725151 9.490138 8.430812 29 C 10.839182 11.846400 11.706889 10.527260 9.387408 30 C 10.316665 11.422783 11.445318 10.360630 9.133102 31 C 8.963135 10.092022 10.174026 9.140588 7.882421 32 H 7.931280 8.369763 8.092828 7.334820 6.839114 33 H 9.088252 10.046336 10.106789 9.216392 8.167922 34 H 5.105338 5.995995 5.839452 4.726911 3.539265 35 H 6.797056 8.065466 8.393866 7.543032 6.170819 36 H 2.929224 4.246288 5.260326 5.271266 4.275221 37 H 1.083876 2.131767 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155119 3.403497 3.868130 39 H 3.868040 3.403650 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140589 1.082823 41 H 8.263978 9.056681 8.681811 7.414836 6.433357 42 H 11.915899 12.912380 12.744489 11.544434 10.426032 43 H 11.040906 12.199106 12.305217 11.267209 10.007193 44 H 7.076941 8.229148 8.540067 7.772006 6.543500 45 H 5.409972 6.503170 6.798032 6.086261 4.904901 46 H 6.455329 7.445023 7.325354 6.172316 4.940664 47 H 6.782540 7.941407 8.097199 7.135628 5.821591 48 H 7.837355 8.942431 8.944969 7.838039 6.554898 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441787 2.784344 2.377400 1.389074 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626646 5.613891 6.430988 7.190917 7.201831 33 H 3.165175 3.687956 4.092609 4.082430 3.605933 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762626 4.037353 4.989105 5.046190 4.094160 36 H 7.309001 8.318974 9.601099 10.029735 9.215623 37 H 8.331633 9.142701 10.508564 11.151186 10.504514 38 H 10.046268 10.630535 12.013703 12.839165 12.369065 39 H 8.149334 8.192179 9.477637 10.607335 10.582083 40 H 5.905065 6.139516 7.478498 8.484789 8.322926 41 H 2.145753 1.081264 2.143873 3.400164 3.865480 42 H 3.905865 3.401536 2.144059 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739794 3.987827 4.920179 4.975281 4.040012 45 H 3.460994 4.488567 5.708036 6.129144 5.423377 46 H 3.319635 3.649072 4.727895 5.433648 5.217460 47 H 4.007903 4.724303 5.633941 5.957157 5.405168 48 H 2.671986 3.194761 3.927423 4.236652 3.850505 31 32 33 34 35 31 C 0.000000 32 H 6.467277 0.000000 33 H 3.108952 4.161364 0.000000 34 H 4.434619 5.022905 4.980528 0.000000 35 H 2.827859 7.126652 4.780459 3.484033 0.000000 36 H 7.860849 8.794909 8.574655 5.230836 5.211451 37 H 9.129084 8.392437 9.261822 5.633141 6.806460 38 H 11.022882 9.122469 10.880955 7.018210 8.931573 39 H 9.437839 7.381328 9.492930 5.012892 8.081814 40 H 7.130805 6.478534 7.590162 2.756909 5.632909 41 H 3.363411 5.279539 4.250958 3.182695 4.521243 42 H 3.383811 7.969347 4.846780 6.933346 6.052373 43 H 2.132491 7.987647 4.103466 6.554138 4.562657 44 H 2.799888 5.158748 2.678226 3.644678 2.561447 45 H 4.098893 4.602183 3.784177 2.559228 3.028722 46 H 4.242263 7.414803 6.258624 2.653994 3.060110 47 H 4.428918 8.595972 6.840323 3.882241 2.514212 48 H 3.069597 7.888036 5.750198 3.754965 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316977 0.000000 38 H 4.708595 2.455995 0.000000 39 H 6.282684 4.951682 4.298160 0.000000 40 H 4.744364 4.292282 4.950942 2.470236 0.000000 41 H 8.221589 8.815415 10.100093 7.352226 5.457125 42 H 11.091004 12.233442 13.910334 11.583506 9.503160 43 H 9.723072 11.144936 13.113514 11.541498 9.239402 44 H 6.056421 7.087526 9.033021 8.286850 6.107758 45 H 4.864538 5.513198 7.319034 6.656118 4.598636 46 H 5.799083 6.885525 8.469000 6.399583 4.061900 47 H 5.351716 6.962970 8.869531 7.555325 5.164366 48 H 6.691920 8.110880 9.929661 8.105698 5.719908 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524242 0.000000 44 H 4.478588 5.974383 4.513719 0.000000 45 H 4.571402 7.186902 6.069415 1.770146 0.000000 46 H 3.490838 6.387381 6.050833 4.763308 4.411461 47 H 4.893555 6.870285 5.983380 4.909285 4.829051 48 H 3.557924 5.131727 4.545104 4.417892 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299188 0.0724518 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4534118849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000012 0.000032 -0.000033 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3584. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3584. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3124 1509. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 4 cycles NFock= 4 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 0.000000122 0.000000745 0.000000176 2 9 0.000000450 0.000001029 0.000000628 3 9 -0.000000361 0.000000418 -0.000000058 4 8 -0.000000228 -0.000000085 0.000000031 5 7 0.000000821 0.000000062 0.000000089 6 7 0.000000594 -0.000000326 0.000000306 7 7 0.000000895 -0.000000275 0.000000665 8 7 -0.000000058 -0.000000014 0.000000136 9 7 -0.000000483 -0.000002090 -0.000001128 10 6 0.000001029 -0.000001231 0.000000239 11 6 0.000001154 -0.000000107 0.000000563 12 6 0.000000198 -0.000000357 0.000000455 13 6 0.000000258 0.000000753 -0.000000171 14 6 -0.000000436 0.000000186 0.000000306 15 6 -0.000000260 0.000001034 0.000000052 16 6 -0.000000357 0.000000686 -0.000000091 17 6 -0.000000283 0.000000254 -0.000000060 18 6 -0.000000014 -0.000000013 -0.000000437 19 6 -0.000000480 -0.000001722 -0.000000970 20 6 -0.000000111 -0.000000563 -0.000000158 21 6 -0.000000107 -0.000000624 -0.000000483 22 6 0.000000241 -0.000001265 -0.000000607 23 6 -0.000000498 -0.000001272 -0.000000776 24 6 -0.000000418 -0.000001229 -0.000000427 25 6 -0.000000555 -0.000000750 -0.000000571 26 6 -0.000000245 0.000000526 0.000000413 27 6 -0.000000091 0.000000453 -0.000000053 28 6 -0.000000106 0.000000527 0.000000273 29 6 -0.000000105 0.000000959 0.000000304 30 6 0.000000221 0.000001118 0.000000467 31 6 0.000000119 0.000001004 0.000000755 32 1 0.000000986 -0.000001051 0.000000136 33 1 0.000000804 0.000000134 0.000000625 34 1 -0.000000123 -0.000000176 -0.000000150 35 1 -0.000000097 0.000000932 0.000000299 36 1 0.000000000 0.000000216 0.000000045 37 1 0.000000011 -0.000000511 -0.000000204 38 1 -0.000000037 -0.000001259 -0.000000549 39 1 -0.000000707 -0.000001310 -0.000000890 40 1 -0.000000612 -0.000000549 -0.000000615 41 1 -0.000000245 0.000000070 -0.000000210 42 1 -0.000000075 0.000001108 0.000000405 43 1 0.000000317 0.000001410 0.000000692 44 1 0.000000630 0.000000555 0.000000476 45 1 0.000000606 0.000000079 0.000000438 46 1 -0.000000861 0.000000493 -0.000000333 47 1 -0.000000858 0.000000976 -0.000000080 48 1 -0.000000642 0.000001053 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002090 RMS 0.000000630 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 0.000000078 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 99 DE= -2.21D-10 DEPred=-1.86D-10 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00227 0.00265 0.00305 0.00460 0.00498 Eigenvalues --- 0.00849 0.01020 0.01346 0.01623 0.01666 Eigenvalues --- 0.01837 0.01976 0.02064 0.02126 0.02139 Eigenvalues --- 0.02178 0.02190 0.02218 0.02232 0.02235 Eigenvalues --- 0.02238 0.02247 0.02264 0.02267 0.02284 Eigenvalues --- 0.02295 0.02300 0.02332 0.02360 0.02515 Eigenvalues --- 0.02539 0.03095 0.03198 0.03422 0.04368 Eigenvalues --- 0.04757 0.04979 0.05201 0.05528 0.05544 Eigenvalues --- 0.05634 0.06003 0.06750 0.07063 0.07218 Eigenvalues --- 0.07606 0.08560 0.08573 0.09601 0.12780 Eigenvalues --- 0.15174 0.15553 0.15826 0.15961 0.15990 Eigenvalues --- 0.15996 0.16002 0.16003 0.16005 0.16019 Eigenvalues --- 0.16033 0.16085 0.16317 0.17386 0.17552 Eigenvalues --- 0.18832 0.19490 0.21122 0.22016 0.22144 Eigenvalues --- 0.22686 0.23062 0.23304 0.23498 0.23826 Eigenvalues --- 0.24130 0.24618 0.24893 0.24956 0.25003 Eigenvalues --- 0.25257 0.25622 0.25821 0.26233 0.26888 Eigenvalues --- 0.28484 0.29537 0.29947 0.30282 0.32200 Eigenvalues --- 0.33163 0.33525 0.34214 0.34620 0.34700 Eigenvalues --- 0.34767 0.34968 0.35019 0.35437 0.35526 Eigenvalues --- 0.35558 0.35576 0.35605 0.35695 0.35739 Eigenvalues --- 0.36018 0.36075 0.36148 0.36312 0.37415 Eigenvalues --- 0.38289 0.40724 0.41580 0.42792 0.42911 Eigenvalues --- 0.43455 0.43998 0.46114 0.46171 0.46762 Eigenvalues --- 0.47263 0.47364 0.47604 0.47961 0.48465 Eigenvalues --- 0.48680 0.49219 0.51283 0.51870 0.52089 Eigenvalues --- 0.53020 0.53509 0.54521 0.56749 0.60157 Eigenvalues --- 0.64924 0.67122 1.30910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-4.89097998D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26645926D-03 Quartic linear search produced a step of 0.07112. Iteration 1 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 -0.00000 -0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 -0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 -0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 0.00000 0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 0.00000 0.00000 2.18717 R16 2.04290 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-0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 -0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 -0.00000 -0.00000 -0.00000 1.56249 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.379034D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978063 7.926389 6.673582 2 9 0 -1.989413 10.819173 2.821711 3 9 0 2.367565 9.376278 -0.054896 4 8 0 1.084478 8.418438 4.469832 5 7 0 1.125881 11.197402 5.089306 6 7 0 2.143105 10.918402 5.935861 7 7 0 2.702449 12.622683 4.566921 8 7 0 -0.492323 7.381538 6.489980 9 7 0 3.769278 4.254754 11.990188 10 6 0 3.060299 11.796349 5.583936 11 6 0 1.480568 12.212777 4.284063 12 6 0 -0.101827 10.427946 5.115859 13 6 0 -0.055094 9.191359 4.179646 14 6 0 -1.351176 8.339225 4.373846 15 6 0 -1.368892 7.117878 3.443959 16 6 0 -1.478315 7.879553 5.803319 17 6 0 -2.193852 7.228669 8.034129 18 6 0 -0.874526 7.012760 7.765487 19 6 0 2.985388 4.722568 11.278683 20 6 0 0.121029 6.429870 8.682282 21 6 0 -0.114501 6.371339 10.060182 22 6 0 0.818177 5.810036 10.914167 23 6 0 2.013896 5.301918 10.397294 24 6 0 2.264465 5.362023 9.023832 25 6 0 1.322538 5.922502 8.178023 26 6 0 0.069752 9.649393 2.729936 27 6 0 1.178917 9.295015 1.966150 28 6 0 1.283332 9.734471 0.658317 29 6 0 0.320489 10.524937 0.057867 30 6 0 -0.791307 10.885723 0.808378 31 6 0 -0.893042 10.445744 2.114685 32 1 0 4.018751 11.847699 6.081349 33 1 0 0.825737 12.618004 3.526307 34 1 0 0.912954 7.973629 5.322936 35 1 0 -2.207705 8.974709 4.140643 36 1 0 -2.744120 7.002868 8.934734 37 1 0 -1.027624 6.782057 10.475276 38 1 0 0.628810 5.770765 11.980410 39 1 0 3.191780 4.967903 8.624703 40 1 0 1.511344 5.963746 7.112586 41 1 0 1.953973 8.677614 2.398857 42 1 0 0.440833 10.847482 -0.969072 43 1 0 -1.579812 11.502661 0.394571 44 1 0 -0.929707 11.081085 4.841289 45 1 0 -0.240082 10.104671 6.146835 46 1 0 -0.486717 6.499203 3.616860 47 1 0 -2.259833 6.513984 3.627447 48 1 0 -1.377215 7.427815 2.397705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917573 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647888 4.234222 4.799681 0.000000 5 N 5.481953 3.871706 5.596525 2.847473 0.000000 6 N 5.976850 5.175470 6.190129 3.085410 1.352495 7 N 7.665599 5.320900 5.657958 4.505878 2.188579 8 N 2.551367 5.245456 7.415750 2.764500 4.375076 9 N 9.342046 12.661559 13.163542 9.005563 10.139531 10 C 7.254359 5.838181 6.175196 4.068830 2.084555 11 C 6.630408 4.015144 5.259188 3.819478 1.343580 12 C 4.117890 2.996523 5.825857 2.421321 1.449150 13 C 4.045196 2.869731 4.882091 1.407210 2.499279 14 C 2.847100 2.994430 5.875225 2.438831 3.849269 15 C 3.697781 3.804185 5.594950 2.960219 5.057033 16 C 1.734587 4.218124 7.165868 2.938791 4.277824 17 C 1.718397 6.332678 9.531583 4.986703 5.953440 18 C 2.540048 6.338191 8.789525 4.083499 5.354886 19 C 8.187440 11.551519 12.267384 7.977052 9.148203 20 C 3.984823 7.620120 9.490338 4.756823 6.053805 21 C 4.699705 8.700228 10.839977 6.072905 7.038397 22 C 6.072310 9.922795 11.637827 6.957307 7.940239 23 C 6.758220 10.190978 11.223803 6.761014 7.982483 24 C 6.291562 9.292054 9.927143 5.610076 7.129412 25 C 4.977356 7.977247 8.988971 4.476276 6.115833 26 C 5.273543 2.370014 3.620750 2.360542 3.013033 27 C 6.427560 3.618475 2.346085 2.654380 3.657320 28 C 7.590261 4.070346 1.346305 4.037219 4.668899 29 C 7.835852 3.614009 2.350033 4.948379 5.139674 30 C 6.923884 2.343800 3.605849 4.797115 4.700968 31 C 5.610525 1.356969 4.059852 3.683378 3.672793 32 H 8.042562 6.912390 6.818199 4.792366 3.126616 33 H 6.810689 3.414282 5.070605 4.312023 2.133346 34 H 4.119039 4.772523 5.744945 0.977272 3.239233 35 H 2.847491 2.277999 6.220683 3.355037 4.117417 36 H 2.453657 7.245882 10.610177 6.049575 6.881740 37 H 4.423414 8.706342 11.364058 6.572981 7.289824 38 H 6.768949 10.780689 12.683516 7.976627 8.785373 39 H 7.115228 9.734312 9.769776 5.797401 7.454772 40 H 4.919295 7.364921 7.984439 3.632061 5.624357 41 H 6.569824 4.507258 2.584588 2.261002 3.778039 42 H 8.867457 4.502992 2.590840 5.991345 6.107019 43 H 7.360081 2.554592 4.506142 5.763561 5.427200 44 H 4.183918 2.295706 6.144184 3.359258 2.073761 45 H 3.538208 3.824542 6.766968 2.722165 2.044085 46 H 4.193711 4.642466 5.468663 2.622914 5.180892 47 H 3.433610 4.388278 6.570022 3.939667 5.961082 48 H 4.592865 3.472157 4.882125 3.366746 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445440 6.432288 0.000000 9 N 9.148962 11.236782 7.628257 0.000000 10 C 1.317531 1.358383 5.738693 9.920603 0.000000 11 C 2.200636 1.319478 5.665619 11.311617 2.087733 12 C 2.439810 3.603078 3.364713 10.017493 3.477164 13 C 3.301371 4.419051 2.967198 10.000023 4.296938 14 C 4.615414 5.900607 2.476452 10.045428 5.733859 15 C 5.743491 6.938281 3.180587 10.374792 6.788617 16 C 4.729361 6.442418 1.300655 8.885592 5.999037 17 C 6.068447 8.067879 2.302816 7.749419 7.380599 18 C 5.263807 7.382195 1.381663 6.857085 6.566943 19 C 8.224569 10.370131 6.488164 1.157400 9.081527 20 C 5.637245 7.870886 2.467399 5.383595 6.858436 21 C 6.540840 8.785808 3.729556 4.825826 7.716661 22 C 7.254954 9.500009 4.874470 3.505099 8.323125 23 C 7.173978 9.384080 5.086556 2.591376 8.151135 24 C 6.357958 8.530713 4.254260 3.505678 7.339399 25 C 5.537114 7.735415 2.876107 4.827062 6.652156 26 C 4.023323 4.375621 4.426853 11.337588 4.658122 27 C 4.395867 4.489825 5.188398 11.515014 4.783789 28 C 5.476621 5.062889 6.534336 12.830375 5.627670 29 C 6.166650 5.514150 7.205116 13.913649 6.297657 30 C 5.907870 5.417565 6.682014 13.776849 6.202424 31 C 4.903364 4.866218 5.356597 12.553531 5.430354 32 H 2.098286 2.150987 6.361081 9.624418 1.081058 33 H 3.229561 2.145914 6.159644 12.257474 3.146780 34 H 3.249713 5.038607 1.920252 8.151127 4.392311 35 H 5.092181 6.131806 3.316642 10.936986 6.147896 36 H 6.943315 8.962434 3.345266 7.701447 8.239939 37 H 6.911524 9.106867 4.065527 5.629609 8.110453 38 H 8.082563 10.305755 5.830638 3.487252 9.117822 39 H 6.613472 8.677597 4.894414 3.488349 7.476043 40 H 5.131512 7.227765 2.532282 5.640029 6.225374 41 H 4.191336 4.563364 4.939784 10.716839 4.592950 42 H 7.112023 6.238066 8.277742 14.915932 7.120664 43 H 6.701296 6.082821 7.437762 14.683435 6.967524 44 H 3.265996 3.955295 4.073836 10.944680 4.121077 45 H 2.527103 4.182702 2.756234 9.189193 3.751152 46 H 5.641192 6.969247 3.005556 9.657312 6.671616 47 H 6.641802 7.926100 3.474311 10.554134 7.748228 48 H 6.090600 6.952396 4.187110 11.338891 6.994833 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390890 1.551718 0.000000 14 C 4.799088 2.544447 1.563226 0.000000 15 C 5.897728 3.918833 2.562542 1.535152 0.000000 16 C 5.462597 2.976849 2.526403 1.506936 2.481673 17 C 7.239178 4.809183 4.825296 3.916773 4.665029 18 C 6.686326 4.391023 4.275046 3.672864 4.350982 19 C 10.358205 8.947773 8.922497 8.919796 9.277940 20 C 7.391528 5.362243 5.284938 4.937169 5.489376 21 C 8.368404 6.395510 6.522020 6.142992 6.775339 22 C 9.240786 7.469396 7.586154 7.340210 7.892891 23 C 9.242078 7.658068 7.620212 7.538625 7.942911 24 C 8.367361 6.821669 6.596234 6.599921 6.886167 25 C 7.399693 5.630692 5.345121 5.240330 5.575310 26 C 3.313103 2.515593 1.525464 2.537325 2.998015 27 C 3.738589 3.583923 2.536354 3.621036 3.662674 28 C 4.396241 4.719031 3.806062 4.763664 4.651952 29 C 4.696310 5.076519 4.348397 5.118542 5.091923 30 C 4.359229 4.386266 3.844259 4.417088 4.634280 31 C 3.669147 3.103769 2.557284 3.122678 3.614982 32 H 3.131435 4.463971 5.221957 6.637851 7.638961 33 H 1.080374 2.860665 3.597862 4.874959 5.922378 34 H 4.401343 2.663894 1.930569 2.482079 3.077285 35 H 4.910094 2.738187 2.163838 1.091726 2.153322 36 H 8.162101 5.770328 5.884830 4.952560 5.661545 37 H 8.608999 6.547745 6.810691 6.305308 7.047600 38 H 10.072674 8.327378 8.545180 8.269047 8.869978 39 H 8.617285 7.278180 6.938177 7.076301 7.229262 40 H 6.859437 5.149594 4.633934 4.619265 4.804852 41 H 4.034290 3.830414 2.733403 3.865113 3.816602 42 H 5.526347 6.123469 5.431204 6.168421 6.054741 43 H 4.999834 5.062609 4.689741 5.088638 5.345052 44 H 2.720414 1.089663 2.184900 2.813172 4.225213 45 H 3.297676 1.089281 2.176740 2.737668 4.183382 46 H 6.079499 4.222577 2.784013 2.169331 1.091277 47 H 6.848211 4.710781 3.511998 2.171238 1.091848 48 H 5.883973 4.244498 2.834326 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737623 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717582 3.027144 2.500937 3.716518 1.399110 22 C 5.973068 4.402210 3.771734 2.451991 2.418992 23 C 6.320154 5.196350 4.265721 1.433977 2.792219 24 C 5.542388 4.933606 3.763194 2.452139 2.418940 25 C 4.161015 3.753901 2.487154 3.717392 1.398328 26 C 3.869694 6.254460 5.761967 10.288616 6.767450 27 C 4.877324 7.243323 6.561831 10.530616 7.377981 28 C 6.126864 8.530677 7.910494 11.866269 8.755304 29 C 6.576015 8.989330 8.553996 12.910301 9.549340 30 C 5.870135 8.219042 7.962922 12.723018 9.093148 31 C 4.531435 6.861595 6.611904 11.479365 7.764593 32 H 6.785368 7.984060 7.082169 8.879618 7.163096 33 H 5.739892 7.647438 7.230512 11.273923 8.085400 34 H 2.440857 4.190199 3.175595 7.094738 3.780944 35 H 2.120346 4.267093 4.331986 9.797986 5.703130 36 H 3.489498 1.079292 2.205135 6.597054 2.932770 37 H 4.820249 2.742034 2.723899 4.581618 2.158303 38 H 6.858820 5.066165 4.644152 2.672938 3.401457 39 H 6.184472 5.870679 4.631904 2.673275 3.401496 40 H 3.784515 4.022157 2.686836 4.590174 2.148067 41 H 4.899782 7.145641 6.290696 9.775352 6.920510 42 H 7.639177 10.054601 9.629526 13.928274 10.619143 43 H 6.510897 8.775357 8.659506 13.611561 9.864696 44 H 3.387667 5.160756 5.010514 9.858943 6.122996 45 H 2.569509 3.956069 3.547177 8.105958 4.479180 46 H 2.769338 4.791523 4.198242 8.597411 5.102221 47 H 2.685138 4.464748 4.392178 9.447906 5.588107 48 H 3.436931 5.698757 5.407221 10.257799 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410198 2.784513 2.405881 1.384470 0.000000 26 C 8.031942 9.070967 9.025997 7.925366 6.718693 27 C 8.702538 9.609486 9.366227 8.152160 7.069784 28 C 10.082641 10.990906 10.725154 9.490140 8.430814 29 C 10.839183 11.846402 11.706892 10.527262 9.387409 30 C 10.316666 11.422785 11.445320 10.360632 9.133103 31 C 8.963136 10.092023 10.174028 9.140589 7.882422 32 H 7.931292 8.369777 8.092841 7.334829 6.839120 33 H 9.088256 10.046341 10.106795 9.216398 8.167927 34 H 5.105340 5.995997 5.839454 4.726912 3.539266 35 H 6.797057 8.065466 8.393866 7.543033 6.170820 36 H 2.929224 4.246288 5.260326 5.271265 4.275220 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868129 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263981 9.056685 8.681815 7.414839 6.433359 42 H 11.915901 12.912382 12.744492 11.544437 10.426034 43 H 11.040907 12.199108 12.305219 11.267211 10.007194 44 H 7.076943 8.229150 8.540069 7.772006 6.543500 45 H 5.409974 6.503173 6.798033 6.086261 4.904900 46 H 6.455330 7.445024 7.325356 6.172319 4.940667 47 H 6.782542 7.941409 8.097203 7.135633 5.821595 48 H 7.837355 8.942431 8.944971 7.838041 6.554900 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626642 5.613886 6.430981 7.190910 7.201825 33 H 3.165181 3.687964 4.092617 4.082436 3.605934 34 H 3.200441 3.617293 4.999642 5.880573 5.636136 35 H 2.762626 4.037354 4.989106 5.046190 4.094160 36 H 7.309001 8.318974 9.601099 10.029735 9.215623 37 H 8.331635 9.142703 10.508566 11.151187 10.504515 38 H 10.046271 10.630539 12.013707 12.839168 12.369067 39 H 8.149336 8.192182 9.477639 10.607338 10.582084 40 H 5.905065 6.139516 7.478498 8.484789 8.322926 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739794 3.987827 4.920179 4.975281 4.040011 45 H 3.460993 4.488567 5.708036 6.129144 5.423377 46 H 3.319637 3.649075 4.727897 5.433650 5.217462 47 H 4.007903 4.724304 5.633941 5.957156 5.405166 48 H 2.671985 3.194760 3.927423 4.236650 3.850504 31 32 33 34 35 31 C 0.000000 32 H 6.467272 0.000000 33 H 3.108953 4.161364 0.000000 34 H 4.434619 5.022906 4.980532 0.000000 35 H 2.827859 7.126652 4.780458 3.484033 0.000000 36 H 7.860849 8.794920 8.574656 5.230837 5.211450 37 H 9.129085 8.392450 9.261825 5.633143 6.806460 38 H 11.022884 9.122485 10.880962 7.018212 8.931574 39 H 9.437841 7.381335 9.492937 5.012893 8.081814 40 H 7.130805 6.478536 7.590165 2.756909 5.632909 41 H 3.363411 5.279535 4.250969 3.182696 4.521244 42 H 3.383811 7.969339 4.846785 6.933346 6.052373 43 H 2.132492 7.987641 4.103465 6.554138 4.562658 44 H 2.799887 5.158748 2.678223 3.644677 2.561446 45 H 4.098893 4.602183 3.784175 2.559227 3.028724 46 H 4.242265 7.414806 6.258631 2.653998 3.060110 47 H 4.428916 8.595974 6.840324 3.882245 2.514210 48 H 3.069596 7.888032 5.750200 3.754965 2.473949 36 37 38 39 40 36 H 0.000000 37 H 2.316977 0.000000 38 H 4.708595 2.455995 0.000000 39 H 6.282684 4.951682 4.298159 0.000000 40 H 4.744362 4.292282 4.950941 2.470236 0.000000 41 H 8.221590 8.815419 10.100098 7.352229 5.457127 42 H 11.091004 12.233444 13.910337 11.583508 9.503160 43 H 9.723073 11.144938 13.113516 11.541500 9.239402 44 H 6.056422 7.087528 9.033024 8.286850 6.107756 45 H 4.864543 5.513201 7.319037 6.656117 4.598633 46 H 5.799080 6.885525 8.469001 6.399587 4.061903 47 H 5.351714 6.962971 8.869533 7.555330 5.164371 48 H 6.691917 8.110880 9.929661 8.105701 5.719910 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478589 5.974382 4.513719 0.000000 45 H 4.571401 7.186901 6.069415 1.770147 0.000000 46 H 3.490842 6.387382 6.050835 4.763309 4.411463 47 H 4.893556 6.870283 5.983378 4.909283 4.829053 48 H 3.557923 5.131726 4.545103 4.417890 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299189 0.0724518 0.0654870 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4532691990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000001 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3244 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2788 367. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000157 0.000000706 0.000000211 2 9 0.000000384 0.000001059 0.000000624 3 9 -0.000000394 0.000000429 -0.000000050 4 8 -0.000000166 0.000000009 -0.000000049 5 7 0.000000709 -0.000000076 0.000000238 6 7 0.000000693 -0.000000426 0.000000344 7 7 0.000000928 -0.000000581 0.000000451 8 7 -0.000000167 -0.000000149 -0.000000101 9 7 -0.000000414 -0.000002091 -0.000001103 10 6 0.000000916 -0.000000895 0.000000359 11 6 0.000001084 -0.000000034 0.000000504 12 6 0.000000356 -0.000000035 0.000000422 13 6 0.000000157 0.000000529 0.000000083 14 6 -0.000000239 0.000000456 0.000000275 15 6 -0.000000476 0.000000924 -0.000000013 16 6 -0.000000414 0.000000631 0.000000024 17 6 -0.000000237 0.000000323 0.000000060 18 6 -0.000000099 -0.000000035 -0.000000316 19 6 -0.000000671 -0.000001635 -0.000001125 20 6 -0.000000211 -0.000000569 -0.000000206 21 6 -0.000000113 -0.000000674 -0.000000327 22 6 0.000000137 -0.000001215 -0.000000637 23 6 -0.000000342 -0.000001334 -0.000000687 24 6 -0.000000540 -0.000001172 -0.000000511 25 6 -0.000000332 -0.000000837 -0.000000590 26 6 -0.000000060 0.000000553 0.000000277 27 6 -0.000000126 0.000000382 -0.000000011 28 6 -0.000000111 0.000000534 0.000000165 29 6 -0.000000058 0.000000991 0.000000324 30 6 0.000000198 0.000001114 0.000000506 31 6 0.000000120 0.000000965 0.000000588 32 1 0.000000978 -0.000001083 0.000000189 33 1 0.000000903 0.000000154 0.000000624 34 1 -0.000000148 -0.000000184 -0.000000176 35 1 -0.000000056 0.000000926 0.000000312 36 1 -0.000000006 0.000000241 0.000000083 37 1 0.000000040 -0.000000457 -0.000000174 38 1 -0.000000058 -0.000001187 -0.000000533 39 1 -0.000000685 -0.000001349 -0.000000945 40 1 -0.000000575 -0.000000604 -0.000000615 41 1 -0.000000275 0.000000099 -0.000000152 42 1 -0.000000056 0.000001106 0.000000407 43 1 0.000000277 0.000001413 0.000000718 44 1 0.000000637 0.000000490 0.000000553 45 1 0.000000548 0.000000048 0.000000372 46 1 -0.000000791 0.000000536 -0.000000297 47 1 -0.000000776 0.000001001 -0.000000085 48 1 -0.000000627 0.000001000 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002091 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000082 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 98 100 DE= 1.05D-11 DEPred=-3.38D-12 R=-3.10D+00 Trust test=-3.10D+00 RLast= 1.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00250 0.00272 0.00316 0.00447 0.00551 Eigenvalues --- 0.00861 0.01016 0.01311 0.01586 0.01664 Eigenvalues --- 0.01840 0.01975 0.02035 0.02125 0.02136 Eigenvalues --- 0.02178 0.02190 0.02218 0.02231 0.02238 Eigenvalues --- 0.02240 0.02247 0.02264 0.02265 0.02284 Eigenvalues --- 0.02294 0.02303 0.02326 0.02356 0.02516 Eigenvalues --- 0.02532 0.03026 0.03187 0.03500 0.04360 Eigenvalues --- 0.04767 0.04978 0.05217 0.05514 0.05544 Eigenvalues --- 0.05625 0.06014 0.06733 0.07035 0.07237 Eigenvalues --- 0.07294 0.08532 0.08567 0.09574 0.12750 Eigenvalues --- 0.15236 0.15527 0.15852 0.15957 0.15977 Eigenvalues --- 0.15999 0.16002 0.16003 0.16005 0.16019 Eigenvalues --- 0.16031 0.16094 0.16389 0.17443 0.17582 Eigenvalues --- 0.18861 0.19428 0.21194 0.21982 0.22048 Eigenvalues --- 0.22660 0.23067 0.23228 0.23519 0.23811 Eigenvalues --- 0.24105 0.24621 0.24938 0.24976 0.25016 Eigenvalues --- 0.25221 0.25574 0.25816 0.26344 0.26647 Eigenvalues --- 0.28564 0.29526 0.29934 0.30222 0.32064 Eigenvalues --- 0.33128 0.33546 0.34208 0.34615 0.34703 Eigenvalues --- 0.34771 0.34964 0.34990 0.35438 0.35526 Eigenvalues --- 0.35560 0.35572 0.35603 0.35674 0.35728 Eigenvalues --- 0.36013 0.36067 0.36128 0.36345 0.37332 Eigenvalues --- 0.38214 0.40503 0.41468 0.42713 0.42786 Eigenvalues --- 0.43446 0.43936 0.46100 0.46147 0.46735 Eigenvalues --- 0.47285 0.47360 0.47558 0.47960 0.48465 Eigenvalues --- 0.48724 0.49255 0.51228 0.51513 0.52076 Eigenvalues --- 0.53023 0.53412 0.54323 0.56720 0.60095 Eigenvalues --- 0.65056 0.67064 1.30923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.34395799D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50031657D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 -0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84769 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 -0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 -0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 0.00000 0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 0.00000 -0.00001 -0.00001 2.11318 A5 2.25997 0.00000 0.00000 0.00001 0.00001 2.25997 A6 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 0.00000 0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 -0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 0.00000 0.00000 0.00000 0.00000 1.89736 A17 1.85714 -0.00000 0.00000 -0.00001 -0.00001 1.85714 A18 1.92679 -0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01492 D103 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D105 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D106 3.12677 -0.00000 0.00000 -0.00000 -0.00000 3.12677 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D110 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D111 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D112 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D116 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D121 3.13817 0.00000 0.00000 0.00000 0.00000 3.13818 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000334 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-6.795980D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978045 7.926451 6.673602 2 9 0 -1.989437 10.819142 2.821686 3 9 0 2.367594 9.376306 -0.054873 4 8 0 1.084480 8.418470 4.469849 5 7 0 1.125844 11.197418 5.089320 6 7 0 2.143028 10.918450 5.935935 7 7 0 2.702441 12.622672 4.566950 8 7 0 -0.492326 7.381521 6.489968 9 7 0 3.769285 4.254707 11.990146 10 6 0 3.060241 11.796378 5.584016 11 6 0 1.480574 12.212757 4.284050 12 6 0 -0.101864 10.427960 5.115851 13 6 0 -0.055103 9.191368 4.179645 14 6 0 -1.351173 8.339211 4.373839 15 6 0 -1.368855 7.117856 3.443963 16 6 0 -1.478315 7.879555 5.803316 17 6 0 -2.193833 7.228728 8.034147 18 6 0 -0.874518 7.012775 7.765485 19 6 0 2.985393 4.722529 11.278647 20 6 0 0.121035 6.429870 8.682273 21 6 0 -0.114449 6.371417 10.060184 22 6 0 0.818230 5.810100 10.914161 23 6 0 2.013900 5.301891 10.397268 24 6 0 2.264423 5.361917 9.023794 25 6 0 1.322496 5.922410 8.177993 26 6 0 0.069748 9.649396 2.729935 27 6 0 1.178927 9.295032 1.966161 28 6 0 1.283348 9.734485 0.658328 29 6 0 0.320498 10.524933 0.057865 30 6 0 -0.791311 10.885705 0.808364 31 6 0 -0.893052 10.445729 2.114672 32 1 0 4.018670 11.847748 6.081473 33 1 0 0.825779 12.617952 3.526244 34 1 0 0.912949 7.973645 5.322944 35 1 0 -2.207712 8.974677 4.140619 36 1 0 -2.744092 7.002955 8.934766 37 1 0 -1.027533 6.782209 10.475292 38 1 0 0.628901 5.770891 11.980413 39 1 0 3.191701 4.967726 8.624649 40 1 0 1.511264 5.963598 7.112547 41 1 0 1.953989 8.677645 2.398879 42 1 0 0.440848 10.847476 -0.969073 43 1 0 -1.579821 11.502629 0.394546 44 1 0 -0.929742 11.081094 4.841262 45 1 0 -0.240133 10.104691 6.146827 46 1 0 -0.486674 6.499195 3.616883 47 1 0 -2.259790 6.513950 3.627442 48 1 0 -1.377166 7.427785 2.397707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917546 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647872 4.234221 4.799681 0.000000 5 N 5.481887 3.871723 5.596527 2.847456 0.000000 6 N 5.976755 5.175488 6.190187 3.085422 1.352495 7 N 7.665533 5.320939 5.657938 4.505834 2.188579 8 N 2.551367 5.245462 7.415743 2.764500 4.375084 9 N 9.342045 12.661569 13.163509 9.005552 10.139547 10 C 7.254271 5.838212 6.175239 4.068816 2.084555 11 C 6.630359 4.015177 5.259136 3.819427 1.343580 12 C 4.117833 2.996522 5.825854 2.421317 1.449151 13 C 4.045173 2.869729 4.882090 1.407210 2.499276 14 C 2.847102 2.994431 5.875226 2.438833 3.849270 15 C 3.697821 3.804190 5.594953 2.960218 5.057029 16 C 1.734585 4.218119 7.165867 2.938789 4.277809 17 C 1.718398 6.332662 9.531576 4.986686 5.953383 18 C 2.540047 6.338188 8.789515 4.083487 5.354862 19 C 8.187439 11.551529 12.267355 7.977041 9.148217 20 C 3.984823 7.620124 9.490323 4.756813 6.053798 21 C 4.699708 8.700213 10.839938 6.072866 7.038331 22 C 6.072313 9.922784 11.637785 6.957272 7.940188 23 C 6.758219 10.190987 11.223778 6.761004 7.982493 24 C 6.291558 9.292081 9.927142 5.610097 7.129482 25 C 4.977352 7.977275 8.988977 4.476304 6.115904 26 C 5.273527 2.370014 3.620750 2.360542 3.013040 27 C 6.427552 3.618475 2.346085 2.654380 3.657323 28 C 7.590255 4.070346 1.346304 4.037219 4.668905 29 C 7.835845 3.614009 2.350033 4.948379 5.139684 30 C 6.923872 2.343800 3.605848 4.797115 4.700982 31 C 5.610507 1.356969 4.059853 3.683377 3.672807 32 H 8.042462 6.912422 6.818270 4.792363 3.126617 33 H 6.810662 3.414318 5.070489 4.311956 2.133345 34 H 4.119022 4.772524 5.744942 0.977273 3.239231 35 H 2.847488 2.277999 6.220682 3.355039 4.117428 36 H 2.453659 7.245863 10.610171 6.049555 6.881669 37 H 4.423419 8.706307 11.364004 6.572921 7.289705 38 H 6.768954 10.780668 12.683460 7.976577 8.785289 39 H 7.115223 9.734353 9.769792 5.797446 7.454889 40 H 4.919285 7.364965 7.984471 3.632133 5.624488 41 H 6.569818 4.507258 2.584588 2.261003 3.778036 42 H 8.867452 4.502993 2.590841 5.991345 6.107030 43 H 7.360069 2.554593 4.506142 5.763560 5.427217 44 H 4.183873 2.295705 6.144173 3.359256 2.073765 45 H 3.538133 3.824535 6.766968 2.722167 2.044081 46 H 4.193747 4.642475 5.468675 2.622917 5.180886 47 H 3.433677 4.388281 6.570023 3.939668 5.961080 48 H 4.592903 3.472166 4.882121 3.366739 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445437 6.432278 0.000000 9 N 9.148970 11.236762 7.628253 0.000000 10 C 1.317530 1.358384 5.738680 9.920587 0.000000 11 C 2.200636 1.319478 5.665620 11.311616 2.087734 12 C 2.439807 3.603080 3.364736 10.017524 3.477163 13 C 3.301386 4.419039 2.967204 10.000024 4.296942 14 C 4.615415 5.900603 2.476448 10.045417 5.733857 15 C 5.743497 6.938267 3.180561 10.374745 6.788615 16 C 4.729333 6.442397 1.300656 8.885589 5.999008 17 C 6.068353 8.067812 2.302816 7.749419 7.380506 18 C 5.263757 7.382155 1.381662 6.857084 6.566887 19 C 8.224573 10.370111 6.488160 1.157400 9.081507 20 C 5.637214 7.870854 2.467398 5.383594 6.858392 21 C 6.540729 8.785709 3.729550 4.825826 7.716537 22 C 7.254865 9.499920 4.874465 3.505099 8.323015 23 C 7.173974 9.384057 5.086553 2.591376 8.151109 24 C 6.358039 8.530761 4.254261 3.505676 7.339461 25 C 5.537193 7.735463 2.876110 4.827061 6.652216 26 C 4.023360 4.375622 4.426853 11.337581 4.658150 27 C 4.395916 4.489809 5.188394 11.514994 4.783822 28 C 5.476674 5.062882 6.534331 12.830352 5.627713 29 C 6.166699 5.514164 7.205114 13.913633 6.297707 30 C 5.907910 5.417594 6.682015 13.776843 6.202470 31 C 4.903396 4.866243 5.356600 12.553530 5.430390 32 H 2.098287 2.150987 6.361063 9.624390 1.081058 33 H 3.229560 2.145915 6.159649 12.257476 3.146781 34 H 3.249727 5.038577 1.920249 8.151119 4.392301 35 H 5.092185 6.131821 3.316645 10.936986 6.147904 36 H 6.943200 8.962352 3.345265 7.701447 8.239825 37 H 6.911346 9.106713 4.065517 5.629610 8.110263 38 H 8.082428 10.305624 5.830631 3.487251 9.117664 39 H 6.613623 8.677701 4.894417 3.488347 7.476177 40 H 5.131676 7.227879 2.532288 5.640030 6.225517 41 H 4.191386 4.563327 4.939777 10.716813 4.592973 42 H 7.112074 6.238083 8.277739 14.915913 7.120718 43 H 6.701333 6.082863 7.437765 14.683434 6.967573 44 H 3.265988 3.955308 4.073869 10.944723 4.121078 45 H 2.527080 4.182701 2.756266 9.189239 3.751138 46 H 5.641201 6.969222 3.005519 9.657248 6.671610 47 H 6.641804 7.926089 3.474286 10.554086 7.748223 48 H 6.090613 6.952386 4.187085 11.338839 6.994838 11 12 13 14 15 11 C 0.000000 12 C 2.526164 0.000000 13 C 3.390870 1.551717 0.000000 14 C 4.799085 2.544450 1.563227 0.000000 15 C 5.897712 3.918833 2.562542 1.535151 0.000000 16 C 5.462585 2.976842 2.526399 1.506935 2.481675 17 C 7.239133 4.809145 4.825278 3.916773 4.665048 18 C 6.686304 4.391019 4.275039 3.672860 4.350973 19 C 10.358204 8.947802 8.922498 8.919786 9.277895 20 C 7.391515 5.362255 5.284937 4.937164 5.489352 21 C 8.368338 6.395478 6.521992 6.142982 6.775329 22 C 9.240730 7.469378 7.586131 7.340200 7.892871 23 C 9.242074 7.658094 7.620213 7.538616 7.942871 24 C 8.367413 6.821739 6.596262 6.599916 6.886112 25 C 7.399746 5.630763 5.345152 5.240327 5.575258 26 C 3.313084 2.515592 1.525463 2.537326 2.998017 27 C 3.738545 3.583921 2.536353 3.621037 3.662675 28 C 4.396202 4.719028 3.806061 4.763666 4.651956 29 C 4.696293 5.076515 4.348395 5.118544 5.091930 30 C 4.359234 4.386263 3.844258 4.417090 4.634288 31 C 3.669154 3.103766 2.557282 3.122679 3.614988 32 H 3.131436 4.463969 5.221966 6.637850 7.638962 33 H 1.080374 2.860671 3.597828 4.874953 5.922351 34 H 4.401314 2.663906 1.930571 2.482074 3.077267 35 H 4.910111 2.738193 2.163840 1.091726 2.153321 36 H 8.162046 5.770280 5.884809 4.952561 5.661571 37 H 8.608886 6.547669 6.810641 6.305294 7.047605 38 H 10.072585 8.327336 8.545145 8.269034 8.869967 39 H 8.617379 7.278282 6.938224 7.076299 7.229193 40 H 6.859543 5.149709 4.633996 4.619265 4.804779 41 H 4.034230 3.830414 2.733403 3.865113 3.816599 42 H 5.526331 6.123466 5.431203 6.168423 6.054749 43 H 4.999854 5.062606 4.689740 5.088640 5.345061 44 H 2.720435 1.089663 2.184901 2.813185 4.225224 45 H 3.297683 1.089281 2.176740 2.737666 4.183379 46 H 6.079471 4.222579 2.784017 2.169332 1.091277 47 H 6.848201 4.710783 3.511999 2.171237 1.091848 48 H 5.883956 4.244496 2.834322 2.176343 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737620 6.605467 5.699689 0.000000 20 C 3.598320 2.533152 1.473569 4.226194 0.000000 21 C 4.717578 3.027152 2.500938 3.716517 1.399110 22 C 5.973065 4.402216 3.771735 2.451991 2.418991 23 C 6.320152 5.196351 4.265720 1.433976 2.792218 24 C 5.542388 4.933602 3.763193 2.452138 2.418940 25 C 4.161016 3.753895 2.487153 3.717391 1.398328 26 C 3.869690 6.254446 5.761959 10.288609 6.767445 27 C 4.877321 7.243312 6.561821 10.530598 7.377971 28 C 6.126863 8.530669 7.910485 11.866248 8.755293 29 C 6.576014 8.989322 8.553989 12.910287 9.549332 30 C 5.870132 8.219032 7.962917 12.723013 9.093145 31 C 4.531431 6.861582 6.611899 11.479364 7.764591 32 H 6.785334 7.983951 7.082100 8.879585 7.163038 33 H 5.739888 7.647417 7.230504 11.273925 8.085398 34 H 2.440851 4.190182 3.175582 7.094730 3.780935 35 H 2.120347 4.267094 4.331988 9.797987 5.703133 36 H 3.489498 1.079292 2.205134 6.597054 2.932769 37 H 4.820242 2.742047 2.723899 4.581619 2.158302 38 H 6.858815 5.066175 4.644153 2.672937 3.401456 39 H 6.184474 5.870673 4.631903 2.673273 3.401495 40 H 3.784517 4.022145 2.686831 4.590175 2.148066 41 H 4.899780 7.145630 6.290684 9.775327 6.920495 42 H 7.639175 10.054594 9.629519 13.928257 10.619135 43 H 6.510895 8.775349 8.659502 13.611561 9.864695 44 H 3.387674 5.160734 5.010524 9.858984 6.123021 45 H 2.569498 3.956019 3.547174 8.106002 4.479201 46 H 2.769338 4.791538 4.198225 8.597350 5.102185 47 H 2.685146 4.464785 4.392176 9.447861 5.588087 48 H 3.436932 5.698774 5.407211 10.257750 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421947 1.397424 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031913 9.070941 9.025991 7.925385 6.718715 27 C 8.702503 9.609451 9.366211 8.152170 7.069798 28 C 10.082607 10.990871 10.725136 9.490146 8.430825 29 C 10.839154 11.846373 11.706879 10.527272 9.387422 30 C 10.316643 11.422763 11.445316 10.360648 9.133122 31 C 8.963113 10.092004 10.174027 9.140610 7.882444 32 H 7.931142 8.369640 8.092801 7.334891 6.839179 33 H 9.088212 10.046304 10.106797 9.216441 8.167973 34 H 5.105304 5.995966 5.839446 4.726933 3.539294 35 H 6.797056 8.065466 8.393868 7.543038 6.170826 36 H 2.929237 4.246298 5.260325 5.271257 4.275210 37 H 1.083876 2.131769 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403496 3.868129 39 H 3.868040 3.403648 2.154311 1.083766 2.145891 40 H 3.390844 3.867316 3.388199 2.140592 1.082824 41 H 8.263941 9.056643 8.681793 7.414844 6.433371 42 H 11.915871 12.912352 12.744478 11.544444 10.426045 43 H 11.040888 12.199091 12.305219 11.267230 10.007214 44 H 7.076928 8.229149 8.540107 7.772081 6.543575 45 H 5.409944 6.503162 6.798073 6.086349 4.904989 46 H 6.455309 7.444991 7.325301 6.172246 4.940598 47 H 6.782550 7.941403 8.097164 7.135565 5.821530 48 H 7.837342 8.942408 8.944928 7.837985 6.554849 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823012 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374712 2.713582 2.389442 1.382162 32 H 5.626680 5.613936 6.431046 7.190977 7.201882 33 H 3.165125 3.687868 4.092517 4.082363 3.605903 34 H 3.200441 3.617291 4.999639 5.880571 5.636135 35 H 2.762626 4.037353 4.989104 5.046189 4.094160 36 H 7.308985 8.318963 9.601091 10.029726 9.215612 37 H 8.331587 9.142650 10.508515 11.151141 10.504474 38 H 10.046232 10.630490 12.013658 12.839126 12.369034 39 H 8.149372 8.192210 9.477662 10.607362 10.582116 40 H 5.905113 6.139559 7.478534 8.484824 8.322963 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905864 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163436 1.083323 44 H 2.739789 3.987819 4.920169 4.975269 4.040001 45 H 3.460992 4.488568 5.708035 6.129141 5.423372 46 H 3.319646 3.649084 4.727909 5.433664 5.217476 47 H 4.007903 4.724303 5.633943 5.957159 5.405171 48 H 2.671983 3.194754 3.927422 4.236656 3.850513 31 32 33 34 35 31 C 0.000000 32 H 6.467316 0.000000 33 H 3.108934 4.161365 0.000000 34 H 4.434619 5.022901 4.980493 0.000000 35 H 2.827859 7.126659 4.780479 3.484032 0.000000 36 H 7.860834 8.794785 8.574630 5.230817 5.211452 37 H 9.129043 8.392228 9.261745 5.633088 6.806454 38 H 11.022853 9.122292 10.880899 7.018169 8.931572 39 H 9.437877 7.381485 9.493012 5.012935 8.081821 40 H 7.130848 6.478689 7.590250 2.756982 5.632915 41 H 3.363412 5.279579 4.250863 3.182693 4.521243 42 H 3.383811 7.969413 4.846714 6.933344 6.052372 43 H 2.132492 7.987699 4.103461 6.554138 4.562658 44 H 2.799879 5.158746 2.678257 3.644690 2.561465 45 H 4.098888 4.602165 3.784191 2.559245 3.028724 46 H 4.242276 7.414805 6.258589 2.653977 3.060111 47 H 4.428919 8.595971 6.840308 3.882230 2.514207 48 H 3.069603 7.888044 5.750166 3.754944 2.473949 36 37 38 39 40 36 H 0.000000 37 H 2.317008 0.000000 38 H 4.708612 2.455998 0.000000 39 H 6.282672 4.951682 4.298158 0.000000 40 H 4.744344 4.292280 4.950941 2.470239 0.000000 41 H 8.221579 8.815361 10.100043 7.352254 5.457171 42 H 11.090997 12.233398 13.910294 11.583530 9.503191 43 H 9.723062 11.144901 13.113488 11.541532 9.239437 44 H 6.056390 7.087473 9.033000 8.286952 6.107865 45 H 4.864481 5.513120 7.319000 6.656237 4.598767 46 H 5.799102 6.885521 8.468976 6.399497 4.061808 47 H 5.351762 6.963007 8.869543 7.555239 5.164271 48 H 6.691943 8.110881 9.929645 8.105630 5.719842 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524240 0.000000 44 H 4.478583 5.974369 4.513710 0.000000 45 H 4.571405 7.186898 6.069409 1.770148 0.000000 46 H 3.490847 6.387397 6.050849 4.763319 4.411462 47 H 4.893554 6.870287 5.983384 4.909296 4.829051 48 H 3.557913 5.131732 4.545116 4.417898 4.744952 46 47 48 46 H 0.000000 47 H 1.773208 0.000000 48 H 1.772468 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299189 0.0724517 0.0654874 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4547667354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000003 0.000027 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2838 2415. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2410 2207. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000304 0.000000610 0.000000369 2 9 0.000000307 0.000001166 0.000000678 3 9 -0.000000176 0.000000352 -0.000000190 4 8 0.000000012 -0.000000101 -0.000000302 5 7 0.000000643 -0.000000467 0.000000623 6 7 0.000000882 -0.000000843 0.000000089 7 7 0.000001325 -0.000000555 0.000000393 8 7 -0.000000432 0.000000325 -0.000000215 9 7 -0.000000602 -0.000002065 -0.000001211 10 6 0.000000797 -0.000000390 0.000000216 11 6 0.000000344 -0.000000163 0.000000672 12 6 0.000000715 0.000000577 0.000000310 13 6 -0.000000173 0.000000021 0.000000466 14 6 0.000000213 0.000001108 -0.000000009 15 6 -0.000000966 0.000000673 -0.000000163 16 6 0.000000365 0.000000071 0.000000278 17 6 0.000000225 0.000000264 0.000000043 18 6 -0.000000365 -0.000000242 0.000000305 19 6 0.000000007 -0.000001980 -0.000000586 20 6 -0.000000309 -0.000000365 -0.000000669 21 6 -0.000000098 -0.000000758 -0.000000260 22 6 -0.000000756 -0.000000824 -0.000000411 23 6 -0.000000322 -0.000001353 -0.000000786 24 6 -0.000000541 -0.000001039 -0.000001305 25 6 -0.000000369 -0.000000647 -0.000000546 26 6 0.000000223 0.000000641 0.000000056 27 6 -0.000000132 0.000000328 0.000000086 28 6 -0.000000527 0.000000714 0.000000173 29 6 0.000000106 0.000000941 0.000000309 30 6 0.000000125 0.000001133 0.000000602 31 6 0.000000219 0.000000831 0.000000217 32 1 0.000000988 -0.000001182 0.000000234 33 1 0.000001007 0.000000285 0.000000690 34 1 -0.000000304 -0.000000137 -0.000000144 35 1 0.000000040 0.000000987 0.000000382 36 1 -0.000000131 0.000000248 0.000000054 37 1 0.000000099 -0.000000581 -0.000000095 38 1 -0.000000100 -0.000001244 -0.000000461 39 1 -0.000000540 -0.000001389 -0.000000982 40 1 -0.000000425 -0.000000711 -0.000000490 41 1 -0.000000349 0.000000137 -0.000000131 42 1 -0.000000050 0.000001098 0.000000403 43 1 0.000000233 0.000001430 0.000000758 44 1 0.000000652 0.000000354 0.000000601 45 1 0.000000346 0.000000096 0.000000275 46 1 -0.000000631 0.000000595 -0.000000184 47 1 -0.000000653 0.000001092 -0.000000074 48 1 -0.000000620 0.000000961 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000503 RMS 0.000000120 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 98 101 DE= 2.18D-11 DEPred=-6.80D-11 R=-3.21D-01 Trust test=-3.21D-01 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 Eigenvalues --- 0.00203 0.00296 0.00328 0.00460 0.00544 Eigenvalues --- 0.00853 0.01023 0.01333 0.01592 0.01658 Eigenvalues --- 0.01839 0.01967 0.02060 0.02126 0.02130 Eigenvalues --- 0.02177 0.02191 0.02219 0.02231 0.02237 Eigenvalues --- 0.02238 0.02246 0.02264 0.02266 0.02284 Eigenvalues --- 0.02294 0.02303 0.02323 0.02356 0.02515 Eigenvalues --- 0.02534 0.02869 0.03192 0.03482 0.04361 Eigenvalues --- 0.04750 0.04980 0.05204 0.05516 0.05542 Eigenvalues --- 0.05623 0.06014 0.06744 0.07067 0.07310 Eigenvalues --- 0.07507 0.08542 0.08561 0.09576 0.12745 Eigenvalues --- 0.15227 0.15494 0.15839 0.15959 0.15990 Eigenvalues --- 0.15995 0.16000 0.16003 0.16004 0.16017 Eigenvalues --- 0.16030 0.16092 0.16335 0.17370 0.17578 Eigenvalues --- 0.18806 0.19459 0.21285 0.22007 0.22075 Eigenvalues --- 0.22700 0.23078 0.23297 0.23529 0.23818 Eigenvalues --- 0.24078 0.24630 0.24854 0.24950 0.25003 Eigenvalues --- 0.25226 0.25613 0.25814 0.26318 0.26801 Eigenvalues --- 0.28628 0.29568 0.30013 0.30254 0.32077 Eigenvalues --- 0.33101 0.33412 0.34211 0.34617 0.34704 Eigenvalues --- 0.34767 0.34967 0.34991 0.35425 0.35526 Eigenvalues --- 0.35560 0.35569 0.35603 0.35644 0.35733 Eigenvalues --- 0.36011 0.36071 0.36090 0.36327 0.37165 Eigenvalues --- 0.38253 0.40755 0.41648 0.42612 0.42826 Eigenvalues --- 0.43487 0.44005 0.45987 0.46145 0.46709 Eigenvalues --- 0.47228 0.47358 0.47492 0.47956 0.48479 Eigenvalues --- 0.48735 0.49161 0.50916 0.51376 0.52103 Eigenvalues --- 0.52986 0.53506 0.54537 0.56826 0.60140 Eigenvalues --- 0.64781 0.67117 1.31089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.72806544D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48724 0.51276 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 -0.00000 0.00000 3.27789 R2 3.24730 -0.00000 -0.00000 0.00000 -0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 -0.00000 0.00000 2.65924 R6 1.84678 0.00000 -0.00000 0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 -0.00000 -0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 -0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 -0.00000 0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 -0.00000 0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 -0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84769 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06221 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 -0.00000 0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 0.00000 -0.00000 0.00000 -0.00000 1.56249 A2 1.86281 -0.00000 -0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 -0.00000 -0.00000 -0.00000 -0.00000 2.25997 A6 1.79151 -0.00000 -0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 -0.00000 -0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.89736 -0.00000 -0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 0.00000 -0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 -0.00000 -0.00000 0.00000 -0.00000 1.91597 A20 1.89647 -0.00000 -0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 0.00000 0.00000 0.00000 0.00000 1.91525 A22 1.92452 0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 -0.00000 -0.00000 0.00000 -0.00000 1.86985 A24 1.91186 -0.00000 -0.00000 -0.00000 -0.00000 1.91186 A25 1.91406 0.00000 -0.00000 0.00000 0.00000 1.91406 A26 1.92793 -0.00000 -0.00000 0.00000 0.00000 1.92793 A27 1.94766 -0.00000 0.00000 0.00000 0.00000 1.94766 A28 1.93272 0.00000 0.00000 -0.00000 0.00000 1.93272 A29 1.88246 -0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 -0.00000 -0.00000 1.90809 A31 1.90145 0.00000 -0.00000 0.00000 0.00000 1.90145 A32 1.89020 -0.00000 -0.00000 0.00000 -0.00000 1.89020 A33 1.92383 -0.00000 -0.00000 -0.00000 -0.00000 1.92382 A34 1.92587 0.00000 0.00000 0.00000 0.00000 1.92587 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89594 0.00000 0.00000 -0.00000 0.00000 1.89594 A37 1.89557 0.00000 0.00000 -0.00000 -0.00000 1.89557 A38 1.88809 -0.00000 0.00000 0.00000 0.00000 1.88809 A39 1.98331 -0.00000 -0.00000 -0.00000 -0.00000 1.98330 A40 2.14199 -0.00000 -0.00000 0.00000 -0.00000 2.14199 A41 2.15751 0.00000 0.00000 -0.00000 0.00000 2.15752 A42 1.92821 -0.00000 0.00000 -0.00000 0.00000 1.92821 A43 2.10941 -0.00000 -0.00000 -0.00000 -0.00000 2.10941 A44 2.24536 0.00000 0.00000 0.00000 0.00000 2.24536 A45 1.99024 0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08638 0.00000 0.00000 -0.00000 0.00000 2.08638 A47 2.20649 -0.00000 0.00000 0.00000 0.00000 2.20649 A48 2.11244 -0.00000 -0.00000 -0.00000 -0.00000 2.11244 A49 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A50 2.07672 0.00000 -0.00000 0.00000 -0.00000 2.07672 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09802 0.00000 0.00000 0.00000 0.00000 2.09802 A53 2.07746 -0.00000 -0.00000 -0.00000 -0.00000 2.07746 A54 2.08948 -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 0.000154 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.706378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978052 7.926428 6.673594 2 9 0 -1.989426 10.819154 2.821696 3 9 0 2.367581 9.376292 -0.054884 4 8 0 1.084480 8.418455 4.469841 5 7 0 1.125861 11.197412 5.089313 6 7 0 2.143066 10.918428 5.935896 7 7 0 2.702440 12.622684 4.566937 8 7 0 -0.492324 7.381529 6.489974 9 7 0 3.769280 4.254722 11.990164 10 6 0 3.060268 11.796368 5.583975 11 6 0 1.480567 12.212772 4.284059 12 6 0 -0.101846 10.427953 5.115854 13 6 0 -0.055098 9.191364 4.179645 14 6 0 -1.351173 8.339218 4.373843 15 6 0 -1.368871 7.117865 3.443963 16 6 0 -1.478315 7.879556 5.803319 17 6 0 -2.193841 7.228706 8.034141 18 6 0 -0.874522 7.012770 7.765487 19 6 0 2.985389 4.722542 11.278663 20 6 0 0.121032 6.429870 8.682278 21 6 0 -0.114474 6.371379 10.060183 22 6 0 0.818204 5.810067 10.914164 23 6 0 2.013897 5.301901 10.397280 24 6 0 2.264442 5.361966 9.023812 25 6 0 1.322515 5.922453 8.178008 26 6 0 0.069751 9.649394 2.729935 27 6 0 1.178923 9.295024 1.966156 28 6 0 1.283342 9.734478 0.658322 29 6 0 0.320494 10.524933 0.057865 30 6 0 -0.791309 10.885712 0.808369 31 6 0 -0.893047 10.445734 2.114678 32 1 0 4.018708 11.847729 6.081409 33 1 0 0.825752 12.617983 3.526279 34 1 0 0.912951 7.973636 5.322939 35 1 0 -2.207707 8.974692 4.140630 36 1 0 -2.744104 7.002922 8.934754 37 1 0 -1.027576 6.782136 10.475285 38 1 0 0.628856 5.770828 11.980411 39 1 0 3.191737 4.967808 8.624674 40 1 0 1.511302 5.963668 7.112565 41 1 0 1.953983 8.677631 2.398869 42 1 0 0.440841 10.847476 -0.969074 43 1 0 -1.579818 11.502641 0.394556 44 1 0 -0.929725 11.081090 4.841273 45 1 0 -0.240109 10.104682 6.146830 46 1 0 -0.486692 6.499199 3.616875 47 1 0 -2.259808 6.513965 3.627447 48 1 0 -1.377188 7.427796 2.397707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917557 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647879 4.234222 4.799681 0.000000 5 N 5.481915 3.871715 5.596526 2.847465 0.000000 6 N 5.976798 5.175480 6.190157 3.085415 1.352495 7 N 7.665560 5.320920 5.657952 4.505859 2.188579 8 N 2.551367 5.245459 7.415747 2.764501 4.375082 9 N 9.342046 12.661566 13.163526 9.005558 10.139544 10 C 7.254310 5.838197 6.175218 4.068824 2.084555 11 C 6.630378 4.015161 5.259167 3.819455 1.343580 12 C 4.117857 2.996523 5.825856 2.421319 1.449150 13 C 4.045183 2.869730 4.882091 1.407210 2.499278 14 C 2.847102 2.994430 5.875226 2.438832 3.849269 15 C 3.697804 3.804188 5.594953 2.960218 5.057031 16 C 1.734586 4.218121 7.165868 2.938790 4.277815 17 C 1.718398 6.332668 9.531580 4.986694 5.953408 18 C 2.540047 6.338189 8.789521 4.083493 5.354873 19 C 8.187440 11.551526 12.267370 7.977047 9.148215 20 C 3.984823 7.620122 9.490331 4.756818 6.053803 21 C 4.699706 8.700221 10.839958 6.072885 7.038365 22 C 6.072312 9.922790 11.637807 6.957290 7.940216 23 C 6.758219 10.190984 11.223791 6.761010 7.982491 24 C 6.291560 9.292068 9.927143 5.610087 7.129451 25 C 4.977354 7.977262 8.988975 4.476291 6.115872 26 C 5.273534 2.370014 3.620750 2.360542 3.013037 27 C 6.427556 3.618475 2.346085 2.654380 3.657322 28 C 7.590258 4.070346 1.346305 4.037219 4.668903 29 C 7.835848 3.614009 2.350033 4.948380 5.139680 30 C 6.923877 2.343800 3.605848 4.797116 4.700976 31 C 5.610515 1.356969 4.059853 3.683378 3.672801 32 H 8.042508 6.912407 6.818234 4.792365 3.126617 33 H 6.810669 3.414300 5.070554 4.311993 2.133346 34 H 4.119029 4.772523 5.744944 0.977273 3.239234 35 H 2.847490 2.277998 6.220682 3.355038 4.117422 36 H 2.453658 7.245871 10.610174 6.049564 6.881700 37 H 4.423416 8.706325 11.364031 6.572951 7.289764 38 H 6.768951 10.780680 12.683488 7.976602 8.785332 39 H 7.115226 9.734334 9.769784 5.797424 7.454836 40 H 4.919290 7.364944 7.984456 3.632099 5.624427 41 H 6.569821 4.507258 2.584588 2.261003 3.778038 42 H 8.867454 4.502992 2.590840 5.991345 6.107025 43 H 7.360073 2.554592 4.506142 5.763561 5.427209 44 H 4.183890 2.295706 6.144178 3.359257 2.073763 45 H 3.538164 3.824539 6.766969 2.722167 2.044083 46 H 4.193732 4.642471 5.468671 2.622914 5.180889 47 H 3.433648 4.388280 6.570024 3.939667 5.961081 48 H 4.592887 3.472163 4.882124 3.366742 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445441 6.432285 0.000000 9 N 9.148973 11.236780 7.628255 0.000000 10 C 1.317531 1.358383 5.738689 9.920604 0.000000 11 C 2.200636 1.319478 5.665622 11.311623 2.087734 12 C 2.439809 3.603078 3.364726 10.017512 3.477163 13 C 3.301378 4.419046 2.967202 10.000025 4.296940 14 C 4.615414 5.900606 2.476450 10.045422 5.733858 15 C 5.743493 6.938275 3.180572 10.374764 6.788616 16 C 4.729347 6.442407 1.300655 8.885591 5.999022 17 C 6.068397 8.067842 2.302816 7.749419 7.380550 18 C 5.263782 7.382175 1.381662 6.857085 6.566916 19 C 8.224577 10.370129 6.488162 1.157399 9.081525 20 C 5.637232 7.870873 2.467398 5.383594 6.858417 21 C 6.540786 8.785760 3.729553 4.825826 7.716601 22 C 7.254913 9.499967 4.874467 3.505099 8.323074 23 C 7.173981 9.384074 5.086554 2.591376 8.151129 24 C 6.358005 8.530744 4.254260 3.505677 7.339438 25 C 5.537159 7.735445 2.876109 4.827061 6.652192 26 C 4.023341 4.375623 4.426854 11.337585 4.658136 27 C 4.395890 4.489820 5.188397 11.515005 4.783806 28 C 5.476646 5.062888 6.534334 12.830364 5.627692 29 C 6.166674 5.514159 7.205116 13.913642 6.297682 30 C 5.907890 5.417581 6.682015 13.776847 6.202447 31 C 4.903380 4.866232 5.356599 12.553532 5.430372 32 H 2.098287 2.150987 6.361076 9.624414 1.081058 33 H 3.229561 2.145914 6.159648 12.257481 3.146781 34 H 3.249723 5.038596 1.920250 8.151124 4.392310 35 H 5.092183 6.131813 3.316644 10.936987 6.147900 36 H 6.943253 8.962387 3.345265 7.701448 8.239877 37 H 6.911435 9.106789 4.065522 5.629610 8.110358 38 H 8.082498 10.305692 5.830635 3.487252 9.117746 39 H 6.613555 8.677659 4.894415 3.488348 7.476120 40 H 5.131600 7.227829 2.532285 5.640029 6.225454 41 H 4.191359 4.563348 4.939782 10.716826 4.592961 42 H 7.112048 6.238077 8.277741 14.915923 7.120692 43 H 6.701315 6.082843 7.437763 14.683436 6.967549 44 H 3.265993 3.955300 4.073854 10.944706 4.121077 45 H 2.527093 4.182701 2.756252 9.189221 3.751146 46 H 5.641195 6.969236 3.005534 9.657274 6.671613 47 H 6.641802 7.926096 3.474295 10.554104 7.748226 48 H 6.090606 6.952394 4.187096 11.338860 6.994837 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390881 1.551717 0.000000 14 C 4.799087 2.544448 1.563226 0.000000 15 C 5.897722 3.918833 2.562542 1.535151 0.000000 16 C 5.462590 2.976844 2.526401 1.506936 2.481674 17 C 7.239151 4.809161 4.825286 3.916773 4.665039 18 C 6.686315 4.391021 4.275042 3.672862 4.350976 19 C 10.358210 8.947791 8.922499 8.919790 9.277913 20 C 7.391523 5.362250 5.284938 4.937166 5.489361 21 C 8.368372 6.395495 6.522007 6.142987 6.775332 22 C 9.240760 7.469389 7.586143 7.340205 7.892878 23 C 9.242080 7.658084 7.620213 7.538620 7.942887 24 C 8.367393 6.821707 6.596249 6.599918 6.886135 25 C 7.399724 5.630730 5.345137 5.240327 5.575280 26 C 3.313096 2.515593 1.525463 2.537325 2.998017 27 C 3.738571 3.583922 2.536354 3.621037 3.662675 28 C 4.396226 4.719030 3.806062 4.763665 4.651955 29 C 4.696305 5.076518 4.348396 5.118543 5.091928 30 C 4.359234 4.386265 3.844258 4.417089 4.634285 31 C 3.669152 3.103768 2.557283 3.122678 3.614986 32 H 3.131435 4.463970 5.221961 6.637851 7.638962 33 H 1.080374 2.860667 3.597847 4.874956 5.922368 34 H 4.401333 2.663901 1.930570 2.482074 3.077272 35 H 4.910102 2.738190 2.163838 1.091726 2.153322 36 H 8.162067 5.770300 5.884818 4.952560 5.661560 37 H 8.608942 6.547707 6.810666 6.305301 7.047601 38 H 10.072631 8.327358 8.545163 8.269040 8.869970 39 H 8.617340 7.278235 6.938202 7.076299 7.229222 40 H 6.859496 5.149655 4.633967 4.619264 4.804811 41 H 4.034264 3.830414 2.733403 3.865113 3.816602 42 H 5.526343 6.123468 5.431204 6.168422 6.054746 43 H 4.999847 5.062608 4.689741 5.088639 5.345057 44 H 2.720423 1.089663 2.184900 2.813178 4.225218 45 H 3.297679 1.089281 2.176740 2.737666 4.183380 46 H 6.079487 4.222577 2.784014 2.169331 1.091277 47 H 6.848207 4.710781 3.511999 2.171237 1.091848 48 H 5.883968 4.244498 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737621 6.605467 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717580 3.027148 2.500937 3.716518 1.399110 22 C 5.973066 4.402213 3.771734 2.451991 2.418991 23 C 6.320153 5.196351 4.265720 1.433977 2.792219 24 C 5.542388 4.933604 3.763194 2.452138 2.418940 25 C 4.161015 3.753898 2.487154 3.717392 1.398328 26 C 3.869692 6.254453 5.761963 10.288613 6.767448 27 C 4.877323 7.243318 6.561826 10.530608 7.377976 28 C 6.126864 8.530673 7.910490 11.866259 8.755299 29 C 6.576015 8.989326 8.553993 12.910295 9.549336 30 C 5.870133 8.219037 7.962920 12.723017 9.093147 31 C 4.531433 6.861588 6.611901 11.479365 7.764592 32 H 6.785351 7.984003 7.082136 8.879610 7.163071 33 H 5.739889 7.647423 7.230507 11.273929 8.085400 34 H 2.440854 4.190190 3.175589 7.094735 3.780940 35 H 2.120347 4.267094 4.331987 9.797987 5.703132 36 H 3.489498 1.079292 2.205135 6.597055 2.932770 37 H 4.820246 2.742040 2.723899 4.581619 2.158302 38 H 6.858817 5.066170 4.644152 2.672938 3.401456 39 H 6.184473 5.870676 4.631904 2.673274 3.401496 40 H 3.784516 4.022152 2.686834 4.590174 2.148067 41 H 4.899782 7.145636 6.290691 9.775340 6.920503 42 H 7.639176 10.054598 9.629523 13.928267 10.619139 43 H 6.510895 8.775352 8.659504 13.611562 9.864696 44 H 3.387669 5.160742 5.010519 9.858967 6.123010 45 H 2.569502 3.956040 3.547175 8.105984 4.479192 46 H 2.769338 4.791531 4.198231 8.597375 5.102199 47 H 2.685142 4.464768 4.392175 9.447878 5.588093 48 H 3.436932 5.698767 5.407215 10.257770 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031928 9.070954 9.025995 7.925376 6.718705 27 C 8.702520 9.609469 9.366220 8.152166 7.069792 28 C 10.082624 10.990889 10.725145 9.490144 8.430820 29 C 10.839169 11.846388 11.706886 10.527268 9.387416 30 C 10.316655 11.422775 11.445319 10.360641 9.133113 31 C 8.963125 10.092014 10.174028 9.140600 7.882434 32 H 7.931220 8.369713 8.092828 7.334869 6.839157 33 H 9.088234 10.046324 10.106800 9.216425 8.167954 34 H 5.105322 5.995982 5.839451 4.726924 3.539281 35 H 6.797057 8.065467 8.393867 7.543035 6.170823 36 H 2.929231 4.246293 5.260326 5.271261 4.275216 37 H 1.083876 2.131768 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263961 9.056664 8.681804 7.414842 6.433366 42 H 11.915886 12.912368 12.744486 11.544441 10.426040 43 H 11.040898 12.199100 12.305220 11.267221 10.007204 44 H 7.076937 8.229152 8.540091 7.772047 6.543540 45 H 5.409960 6.503170 6.798057 6.086309 4.904948 46 H 6.455316 7.445003 7.325323 6.172276 4.940627 47 H 6.782543 7.941402 8.097178 7.135593 5.821557 48 H 7.837347 8.942417 8.944945 7.838008 6.554870 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374712 2.713581 2.389442 1.382162 32 H 5.626661 5.613910 6.431013 7.190943 7.201854 33 H 3.165157 3.687922 4.092574 4.082406 3.605923 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762626 4.037353 4.989104 5.046189 4.094159 36 H 7.308992 8.318968 9.601095 10.029730 9.215616 37 H 8.331611 9.142677 10.508541 11.151165 10.504495 38 H 10.046252 10.630515 12.013682 12.839148 12.369051 39 H 8.149355 8.192196 9.477651 10.607351 10.582101 40 H 5.905090 6.139539 7.478517 8.484807 8.322945 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739790 3.987822 4.920173 4.975274 4.040005 45 H 3.460993 4.488568 5.708036 6.129143 5.423375 46 H 3.319642 3.649081 4.727905 5.433658 5.217470 47 H 4.007904 4.724305 5.633943 5.957159 5.405170 48 H 2.671985 3.194758 3.927424 4.236655 3.850510 31 32 33 34 35 31 C 0.000000 32 H 6.467294 0.000000 33 H 3.108947 4.161364 0.000000 34 H 4.434619 5.022907 4.980517 0.000000 35 H 2.827858 7.126656 4.780468 3.484032 0.000000 36 H 7.860840 8.794848 8.574636 5.230826 5.211451 37 H 9.129064 8.392340 9.261784 5.633115 6.806458 38 H 11.022869 9.122392 10.880931 7.018191 8.931574 39 H 9.437860 7.381422 9.492981 5.012915 8.081817 40 H 7.130827 6.478621 7.590213 2.756947 5.632912 41 H 3.363411 5.279556 4.250921 3.182694 4.521244 42 H 3.383811 7.969376 4.846756 6.933345 6.052372 43 H 2.132492 7.987670 4.103466 6.554138 4.562657 44 H 2.799883 5.158747 2.678237 3.644684 2.561455 45 H 4.098890 4.602175 3.784182 2.559238 3.028723 46 H 4.242271 7.414805 6.258613 2.653982 3.060111 47 H 4.428919 8.595972 6.840318 3.882233 2.514209 48 H 3.069601 7.888039 5.750188 3.754951 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316992 0.000000 38 H 4.708603 2.455996 0.000000 39 H 6.282678 4.951682 4.298159 0.000000 40 H 4.744354 4.292281 4.950942 2.470237 0.000000 41 H 8.221585 8.815390 10.100070 7.352242 5.457151 42 H 11.091000 12.233422 13.910316 11.583520 9.503176 43 H 9.723066 11.144920 13.113503 11.541517 9.239420 44 H 6.056402 7.087501 9.033014 8.286905 6.107813 45 H 4.864507 5.513161 7.319020 6.656182 4.598704 46 H 5.799093 6.885521 8.468985 6.399535 4.061850 47 H 5.351740 6.962988 8.869534 7.555278 5.164315 48 H 6.691932 8.110880 9.929651 8.105660 5.719871 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478585 5.974375 4.513714 0.000000 45 H 4.571404 7.186900 6.069412 1.770147 0.000000 46 H 3.490846 6.387391 6.050843 4.763313 4.411461 47 H 4.893556 6.870287 5.983382 4.909290 4.829051 48 H 3.557919 5.131731 4.545111 4.417894 4.744954 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299189 0.0724517 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4539088003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000003 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1450 182. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2367 79. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000192 0.000000754 0.000000275 2 9 0.000000328 0.000001126 0.000000671 3 9 -0.000000297 0.000000397 -0.000000102 4 8 -0.000000141 -0.000000063 -0.000000116 5 7 0.000000769 -0.000000262 0.000000550 6 7 0.000000524 -0.000000461 0.000000033 7 7 0.000001326 -0.000000311 0.000000442 8 7 -0.000000297 0.000000003 0.000000056 9 7 -0.000000393 -0.000002165 -0.000001035 10 6 0.000000959 -0.000000870 0.000000373 11 6 0.000000519 -0.000000373 0.000000564 12 6 0.000000601 0.000000318 0.000000373 13 6 0.000000071 0.000000418 0.000000151 14 6 -0.000000152 0.000000706 0.000000019 15 6 -0.000000632 0.000000773 -0.000000109 16 6 0.000000023 0.000000318 0.000000126 17 6 0.000000096 0.000000206 0.000000032 18 6 -0.000000143 -0.000000040 -0.000000172 19 6 -0.000000586 -0.000001640 -0.000001111 20 6 -0.000000278 -0.000000466 -0.000000459 21 6 -0.000000059 -0.000000690 -0.000000375 22 6 -0.000000075 -0.000001118 -0.000000503 23 6 -0.000000369 -0.000001344 -0.000000693 24 6 -0.000000522 -0.000001178 -0.000000742 25 6 -0.000000471 -0.000000727 -0.000000509 26 6 0.000000003 0.000000562 0.000000186 27 6 -0.000000230 0.000000416 0.000000090 28 6 -0.000000228 0.000000595 0.000000160 29 6 -0.000000025 0.000000953 0.000000339 30 6 0.000000129 0.000001139 0.000000542 31 6 0.000000290 0.000000821 0.000000481 32 1 0.000000998 -0.000001102 0.000000196 33 1 0.000000933 0.000000238 0.000000630 34 1 -0.000000151 -0.000000137 -0.000000155 35 1 -0.000000033 0.000000943 0.000000366 36 1 -0.000000074 0.000000250 0.000000060 37 1 0.000000063 -0.000000478 -0.000000141 38 1 -0.000000053 -0.000001192 -0.000000537 39 1 -0.000000658 -0.000001377 -0.000000941 40 1 -0.000000528 -0.000000656 -0.000000557 41 1 -0.000000278 0.000000098 -0.000000153 42 1 -0.000000046 0.000001106 0.000000389 43 1 0.000000267 0.000001417 0.000000729 44 1 0.000000654 0.000000411 0.000000605 45 1 0.000000483 0.000000057 0.000000285 46 1 -0.000000749 0.000000560 -0.000000255 47 1 -0.000000750 0.000001049 -0.000000068 48 1 -0.000000628 0.000001015 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002165 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000056 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 98 102 DE= -6.18D-11 DEPred=-4.71D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 Eigenvalues --- 0.00240 0.00246 0.00307 0.00449 0.00476 Eigenvalues --- 0.00855 0.01019 0.01306 0.01564 0.01660 Eigenvalues --- 0.01839 0.01968 0.02056 0.02125 0.02131 Eigenvalues --- 0.02177 0.02190 0.02218 0.02231 0.02238 Eigenvalues --- 0.02238 0.02249 0.02264 0.02265 0.02283 Eigenvalues --- 0.02294 0.02302 0.02314 0.02354 0.02512 Eigenvalues --- 0.02529 0.02826 0.03196 0.03491 0.04372 Eigenvalues --- 0.04754 0.04956 0.05196 0.05519 0.05551 Eigenvalues --- 0.05634 0.06007 0.06746 0.07028 0.07161 Eigenvalues --- 0.07271 0.08538 0.08559 0.09588 0.12735 Eigenvalues --- 0.15236 0.15595 0.15860 0.15958 0.15988 Eigenvalues --- 0.15998 0.16000 0.16003 0.16004 0.16017 Eigenvalues --- 0.16034 0.16111 0.16437 0.17378 0.17573 Eigenvalues --- 0.18823 0.19445 0.21306 0.21998 0.22053 Eigenvalues --- 0.22680 0.23075 0.23242 0.23540 0.23777 Eigenvalues --- 0.24092 0.24626 0.24904 0.24948 0.25001 Eigenvalues --- 0.25244 0.25600 0.25778 0.26307 0.26823 Eigenvalues --- 0.28587 0.29496 0.29995 0.30257 0.32197 Eigenvalues --- 0.33031 0.33364 0.34149 0.34616 0.34693 Eigenvalues --- 0.34773 0.34974 0.35015 0.35381 0.35526 Eigenvalues --- 0.35557 0.35570 0.35604 0.35658 0.35728 Eigenvalues --- 0.35998 0.36071 0.36085 0.36349 0.36988 Eigenvalues --- 0.38295 0.40638 0.41740 0.42619 0.42812 Eigenvalues --- 0.43477 0.43915 0.45999 0.46140 0.46729 Eigenvalues --- 0.47228 0.47361 0.47525 0.47922 0.48464 Eigenvalues --- 0.48717 0.49062 0.50973 0.51416 0.52100 Eigenvalues --- 0.52950 0.53536 0.54535 0.56913 0.60096 Eigenvalues --- 0.65118 0.67194 1.31030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-5.23079080D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.66871 0.33129 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 -0.00000 0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 -0.00000 0.00000 -0.00000 2.56430 R4 2.54415 0.00000 -0.00000 0.00000 -0.00000 2.54415 R5 2.65924 0.00000 -0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 -0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 -0.00000 0.00000 -0.00000 0.00000 2.73850 R10 2.48977 0.00000 -0.00000 0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 0.00000 -0.00000 0.00000 0.00000 2.49345 R13 2.45788 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.427369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978045 7.926444 6.673600 2 9 0 -1.989429 10.819145 2.821692 3 9 0 2.367590 9.376300 -0.054880 4 8 0 1.084484 8.418461 4.469845 5 7 0 1.125853 11.197420 5.089311 6 7 0 2.143059 10.918443 5.935895 7 7 0 2.702423 12.622702 4.566937 8 7 0 -0.492322 7.381525 6.489974 9 7 0 3.769270 4.254693 11.990158 10 6 0 3.060255 11.796389 5.583975 11 6 0 1.480552 12.212783 4.284058 12 6 0 -0.101851 10.427956 5.115853 13 6 0 -0.055096 9.191365 4.179646 14 6 0 -1.351168 8.339214 4.373842 15 6 0 -1.368858 7.117859 3.443967 16 6 0 -1.478311 7.879557 5.803319 17 6 0 -2.193834 7.228723 8.034147 18 6 0 -0.874518 7.012775 7.765489 19 6 0 2.985382 4.722519 11.278659 20 6 0 0.121034 6.429870 8.682278 21 6 0 -0.114461 6.371400 10.060187 22 6 0 0.818214 5.810081 10.914166 23 6 0 2.013893 5.301886 10.397277 24 6 0 2.264426 5.361929 9.023806 25 6 0 1.322503 5.922424 8.178003 26 6 0 0.069753 9.649395 2.729935 27 6 0 1.178929 9.295029 1.966158 28 6 0 1.283347 9.734481 0.658325 29 6 0 0.320497 10.524931 0.057864 30 6 0 -0.791310 10.885705 0.808366 31 6 0 -0.893048 10.445729 2.114675 32 1 0 4.018695 11.847755 6.081410 33 1 0 0.825736 12.617990 3.526277 34 1 0 0.912954 7.973639 5.322941 35 1 0 -2.207705 8.974683 4.140624 36 1 0 -2.744096 7.002946 8.934762 37 1 0 -1.027552 6.782180 10.475292 38 1 0 0.628876 5.770859 11.980415 39 1 0 3.191710 4.967748 8.624664 40 1 0 1.511280 5.963623 7.112559 41 1 0 1.953991 8.677640 2.398873 42 1 0 0.440844 10.847473 -0.969075 43 1 0 -1.579821 11.502630 0.394551 44 1 0 -0.929733 11.081088 4.841270 45 1 0 -0.240113 10.104686 6.146830 46 1 0 -0.486678 6.499195 3.616884 47 1 0 -2.259794 6.513956 3.627448 48 1 0 -1.377171 7.427786 2.397710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917548 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647877 4.234222 4.799682 0.000000 5 N 5.481900 3.871714 5.596524 2.847466 0.000000 6 N 5.976785 5.175479 6.190154 3.085416 1.352494 7 N 7.665545 5.320919 5.657953 4.505862 2.188579 8 N 2.551367 5.245460 7.415749 2.764503 4.375088 9 N 9.342045 12.661573 13.163529 9.005562 10.139566 10 C 7.254296 5.838196 6.175217 4.068827 2.084555 11 C 6.630362 4.015160 5.259168 3.819459 1.343580 12 C 4.117842 2.996524 5.825855 2.421319 1.449150 13 C 4.045178 2.869730 4.882091 1.407210 2.499277 14 C 2.847102 2.994429 5.875226 2.438832 3.849269 15 C 3.697814 3.804189 5.594955 2.960216 5.057031 16 C 1.734586 4.218118 7.165869 2.938791 4.277814 17 C 1.718398 6.332662 9.531580 4.986692 5.953397 18 C 2.540047 6.338187 8.789521 4.083493 5.354873 19 C 8.187439 11.551531 12.267373 7.977051 9.148236 20 C 3.984823 7.620123 9.490332 4.756819 6.053810 21 C 4.699707 8.700216 10.839952 6.072878 7.038356 22 C 6.072312 9.922788 11.637802 6.957285 7.940214 23 C 6.758219 10.190988 11.223793 6.761013 7.982509 24 C 6.291558 9.292078 9.927152 5.610099 7.129485 25 C 4.977352 7.977270 8.988984 4.476303 6.115903 26 C 5.273530 2.370014 3.620750 2.360542 3.013035 27 C 6.427555 3.618475 2.346085 2.654381 3.657320 28 C 7.590256 4.070346 1.346305 4.037220 4.668901 29 C 7.835845 3.614009 2.350033 4.948380 5.139679 30 C 6.923871 2.343800 3.605848 4.797116 4.700975 31 C 5.610508 1.356969 4.059853 3.683378 3.672800 32 H 8.042495 6.912406 6.818232 4.792368 3.126617 33 H 6.810652 3.414299 5.070557 4.311996 2.133346 34 H 4.119027 4.772523 5.744943 0.977273 3.239239 35 H 2.847489 2.277996 6.220681 3.355038 4.117423 36 H 2.453658 7.245863 10.610175 6.049562 6.881687 37 H 4.423418 8.706313 11.364020 6.572937 7.289739 38 H 6.768952 10.780674 12.683479 7.976593 8.785321 39 H 7.115224 9.734349 9.769800 5.797443 7.454885 40 H 4.919288 7.364958 7.984473 3.632124 5.624475 41 H 6.569821 4.507258 2.584588 2.261004 3.778036 42 H 8.867451 4.502992 2.590841 5.991346 6.107024 43 H 7.360067 2.554592 4.506142 5.763561 5.427208 44 H 4.183872 2.295706 6.144178 3.359257 2.073762 45 H 3.538148 3.824539 6.766968 2.722166 2.044083 46 H 4.193740 4.642473 5.468677 2.622913 5.180889 47 H 3.433664 4.388279 6.570025 3.939666 5.961081 48 H 4.592896 3.472166 4.882124 3.366738 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445449 6.432294 0.000000 9 N 9.149001 11.236813 7.628255 0.000000 10 C 1.317531 1.358384 5.738698 9.920638 0.000000 11 C 2.200636 1.319478 5.665629 11.311649 2.087734 12 C 2.439809 3.603078 3.364731 10.017526 3.477163 13 C 3.301377 4.419047 2.967205 10.000031 4.296941 14 C 4.615415 5.900607 2.476449 10.045420 5.733859 15 C 5.743492 6.938277 3.180565 10.374751 6.788617 16 C 4.729347 6.442407 1.300655 8.885590 5.999022 17 C 6.068388 8.067831 2.302816 7.749418 7.380540 18 C 5.263784 7.382176 1.381662 6.857084 6.566917 19 C 8.224603 10.370158 6.488161 1.157399 9.081556 20 C 5.637242 7.870882 2.467398 5.383594 6.858428 21 C 6.540778 8.785750 3.729551 4.825827 7.716592 22 C 7.254912 9.499966 4.874466 3.505099 8.323073 23 C 7.174003 9.384098 5.086554 2.591376 8.151154 24 C 6.358047 8.530788 4.254261 3.505677 7.339485 25 C 5.537198 7.735484 2.876110 4.827061 6.652234 26 C 4.023339 4.375624 4.426855 11.337590 4.658136 27 C 4.395888 4.489821 5.188399 11.515009 4.783805 28 C 5.476643 5.062889 6.534335 12.830368 5.627691 29 C 6.166671 5.514159 7.205117 13.913647 6.297681 30 C 5.907888 5.417581 6.682015 13.776853 6.202446 31 C 4.903379 4.866232 5.356600 12.553537 5.430371 32 H 2.098287 2.150987 6.361085 9.624454 1.081058 33 H 3.229560 2.145915 6.159654 12.257504 3.146781 34 H 3.249729 5.038604 1.920252 8.151128 4.392318 35 H 5.092184 6.131814 3.316645 10.936988 6.147901 36 H 6.943241 8.962373 3.345265 7.701446 8.239864 37 H 6.911408 9.106760 4.065519 5.629610 8.110329 38 H 8.082486 10.305679 5.830633 3.487252 9.117733 39 H 6.613616 8.677723 4.894417 3.488348 7.476189 40 H 5.131659 7.227887 2.532288 5.640030 6.225516 41 H 4.191356 4.563350 4.939784 10.716830 4.592961 42 H 7.112045 6.238077 8.277741 14.915928 7.120690 43 H 6.701313 6.082843 7.437764 14.683442 6.967548 44 H 3.265992 3.955299 4.073857 10.944720 4.121077 45 H 2.527093 4.182701 2.756258 9.189236 3.751146 46 H 5.641194 6.969240 3.005525 9.657256 6.671615 47 H 6.641803 7.926097 3.474289 10.554089 7.748227 48 H 6.090604 6.952394 4.187090 11.338846 6.994836 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390882 1.551717 0.000000 14 C 4.799088 2.544448 1.563227 0.000000 15 C 5.897724 3.918833 2.562542 1.535151 0.000000 16 C 5.462588 2.976842 2.526400 1.506936 2.481675 17 C 7.239139 4.809150 4.825282 3.916773 4.665044 18 C 6.686315 4.391019 4.275042 3.672861 4.350974 19 C 10.358233 8.947804 8.922504 8.919789 9.277901 20 C 7.391530 5.362254 5.284939 4.937165 5.489355 21 C 8.368362 6.395486 6.522001 6.142984 6.775329 22 C 9.240758 7.469386 7.586139 7.340202 7.892873 23 C 9.242099 7.658094 7.620217 7.538619 7.942876 24 C 8.367429 6.821730 6.596260 6.599918 6.886120 25 C 7.399757 5.630752 5.345149 5.240328 5.575266 26 C 3.313097 2.515593 1.525463 2.537325 2.998018 27 C 3.738573 3.583922 2.536354 3.621038 3.662677 28 C 4.396227 4.719029 3.806062 4.763666 4.651957 29 C 4.696306 5.076517 4.348396 5.118543 5.091930 30 C 4.359234 4.386265 3.844258 4.417089 4.634287 31 C 3.669152 3.103768 2.557283 3.122678 3.614987 32 H 3.131435 4.463970 5.221962 6.637852 7.638963 33 H 1.080375 2.860667 3.597848 4.874957 5.922369 34 H 4.401339 2.663904 1.930570 2.482073 3.077267 35 H 4.910102 2.738191 2.163839 1.091726 2.153322 36 H 8.162053 5.770288 5.884814 4.952560 5.661566 37 H 8.608915 6.547686 6.810654 6.305297 7.047603 38 H 10.072619 8.327348 8.545156 8.269037 8.869966 39 H 8.617393 7.278267 6.938219 7.076300 7.229204 40 H 6.859546 5.149689 4.633987 4.619266 4.804792 41 H 4.034266 3.830413 2.733403 3.865114 3.816603 42 H 5.526343 6.123468 5.431204 6.168422 6.054749 43 H 4.999846 5.062608 4.689741 5.088638 5.345059 44 H 2.720422 1.089663 2.184900 2.813178 4.225218 45 H 3.297678 1.089281 2.176740 2.737667 4.183380 46 H 6.079490 4.222577 2.784016 2.169331 1.091277 47 H 6.848208 4.710781 3.511999 2.171237 1.091848 48 H 5.883969 4.244497 2.834323 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737621 6.605466 5.699689 0.000000 20 C 3.598319 2.533151 1.473569 4.226195 0.000000 21 C 4.717578 3.027149 2.500937 3.716518 1.399110 22 C 5.973065 4.402214 3.771734 2.451991 2.418991 23 C 6.320152 5.196350 4.265720 1.433977 2.792218 24 C 5.542388 4.933602 3.763193 2.452139 2.418940 25 C 4.161015 3.753896 2.487153 3.717392 1.398328 26 C 3.869692 6.254450 5.761962 10.288618 6.767448 27 C 4.877324 7.243317 6.561826 10.530612 7.377977 28 C 6.126864 8.530672 7.910490 11.866262 8.755299 29 C 6.576014 8.989323 8.553992 12.910299 9.549337 30 C 5.870132 8.219033 7.962918 12.723021 9.093147 31 C 4.531431 6.861583 6.611900 11.479370 7.764593 32 H 6.785352 7.983994 7.082139 8.879646 7.163083 33 H 5.739887 7.647411 7.230506 11.273950 8.085406 34 H 2.440853 4.190188 3.175588 7.094738 3.780941 35 H 2.120347 4.267094 4.331988 9.797988 5.703133 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820244 2.742044 2.723899 4.581619 2.158302 38 H 6.858816 5.066171 4.644152 2.672938 3.401456 39 H 6.184474 5.870673 4.631903 2.673274 3.401496 40 H 3.784517 4.022148 2.686833 4.590174 2.148067 41 H 4.899784 7.145636 6.290692 9.775343 6.920504 42 H 7.639176 10.054595 9.629522 13.928270 10.619140 43 H 6.510893 8.775347 8.659502 13.611567 9.864696 44 H 3.387665 5.160730 5.010516 9.858980 6.123013 45 H 2.569500 3.956028 3.547174 8.105998 4.479197 46 H 2.769338 4.791534 4.198227 8.597358 5.102189 47 H 2.685144 4.464777 4.392174 9.447864 5.588087 48 H 3.436932 5.698771 5.407213 10.257757 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031922 9.070951 9.025998 7.925387 6.718715 27 C 8.702515 9.609465 9.366222 8.152176 7.069802 28 C 10.082619 10.990885 10.725148 9.490153 8.430829 29 C 10.839163 11.846384 11.706889 10.527277 9.387425 30 C 10.316649 11.422771 11.445322 10.360650 9.133121 31 C 8.963120 10.092011 10.174032 9.140610 7.882442 32 H 7.931211 8.369714 8.092857 7.334923 6.839203 33 H 9.088225 10.046321 10.106816 9.216457 8.167982 34 H 5.105316 5.995978 5.839454 4.726934 3.539293 35 H 6.797056 8.065467 8.393869 7.543037 6.170825 36 H 2.929234 4.246294 5.260324 5.271258 4.275212 37 H 1.083876 2.131769 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263955 9.056660 8.681807 7.414853 6.433377 42 H 11.915881 12.912364 12.744488 11.544450 10.426048 43 H 11.040893 12.199097 12.305223 11.267230 10.007212 44 H 7.076929 8.229149 8.540101 7.772067 6.543559 45 H 5.409952 6.503167 6.798068 6.086333 4.904972 46 H 6.455310 7.444994 7.325308 6.172256 4.940608 47 H 6.782544 7.941399 8.097166 7.135573 5.821538 48 H 7.837343 8.942411 8.944934 7.837993 6.554857 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626661 5.613909 6.431012 7.190941 7.201852 33 H 3.165159 3.687924 4.092576 4.082407 3.605924 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762625 4.037352 4.989103 5.046187 4.094157 36 H 7.308989 8.318967 9.601094 10.029727 9.215612 37 H 8.331599 9.142665 10.508529 11.151153 10.504483 38 H 10.046245 10.630507 12.013674 12.839140 12.369044 39 H 8.149372 8.192213 9.477667 10.607366 10.582116 40 H 5.905108 6.139557 7.478534 8.484822 8.322959 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739790 3.987822 4.920173 4.975274 4.040006 45 H 3.460993 4.488567 5.708035 6.129142 5.423375 46 H 3.319646 3.649086 4.727911 5.433664 5.217474 47 H 4.007904 4.724306 5.633944 5.957160 5.405170 48 H 2.671986 3.194758 3.927424 4.236656 3.850513 31 32 33 34 35 31 C 0.000000 32 H 6.467293 0.000000 33 H 3.108947 4.161364 0.000000 34 H 4.434618 5.022915 4.980522 0.000000 35 H 2.827856 7.126657 4.780467 3.484031 0.000000 36 H 7.860835 8.794836 8.574621 5.230824 5.211451 37 H 9.129052 8.392309 9.261758 5.633104 6.806456 38 H 11.022862 9.122379 10.880919 7.018184 8.931573 39 H 9.437875 7.381500 9.493028 5.012932 8.081821 40 H 7.130842 6.478689 7.590256 2.756972 5.632915 41 H 3.363411 5.279556 4.250924 3.182695 4.521243 42 H 3.383811 7.969374 4.846758 6.933345 6.052370 43 H 2.132492 7.987669 4.103466 6.554138 4.562655 44 H 2.799883 5.158746 2.678236 3.644686 2.561456 45 H 4.098891 4.602175 3.784181 2.559241 3.028726 46 H 4.242275 7.414807 6.258617 2.653975 3.060111 47 H 4.428919 8.595974 6.840319 3.882229 2.514208 48 H 3.069603 7.888038 5.750189 3.754944 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.317000 0.000000 38 H 4.708607 2.455996 0.000000 39 H 6.282673 4.951682 4.298159 0.000000 40 H 4.744349 4.292281 4.950942 2.470238 0.000000 41 H 8.221585 8.815379 10.100062 7.352260 5.457171 42 H 11.090998 12.233410 13.910308 11.583534 9.503191 43 H 9.723060 11.144908 13.113496 11.541531 9.239433 44 H 6.056388 7.087480 9.033005 8.286935 6.107843 45 H 4.864493 5.513138 7.319011 6.656216 4.598741 46 H 5.799097 6.885519 8.468978 6.399510 4.061824 47 H 5.351752 6.962997 8.869535 7.555251 5.164287 48 H 6.691938 8.110880 9.929646 8.105641 5.719853 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524240 0.000000 44 H 4.478585 5.974376 4.513715 0.000000 45 H 4.571403 7.186900 6.069413 1.770147 0.000000 46 H 3.490850 6.387397 6.050847 4.763313 4.411460 47 H 4.893558 6.870287 5.983382 4.909289 4.829051 48 H 3.557917 5.131732 4.545114 4.417895 4.744954 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724516 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4537340070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3106 1486. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000110 0.000000692 0.000000328 2 9 0.000000353 0.000001131 0.000000670 3 9 -0.000000295 0.000000382 -0.000000090 4 8 -0.000000027 -0.000000039 -0.000000126 5 7 0.000000614 0.000000059 0.000000386 6 7 0.000000911 -0.000000838 0.000000414 7 7 0.000000835 -0.000000617 0.000000521 8 7 -0.000000306 0.000000228 -0.000000414 9 7 -0.000000494 -0.000002080 -0.000001132 10 6 0.000000916 -0.000000563 0.000000112 11 6 0.000000980 -0.000000071 0.000000370 12 6 0.000000566 0.000000273 0.000000311 13 6 -0.000000211 0.000000028 0.000000258 14 6 -0.000000143 0.000000912 0.000000097 15 6 -0.000000707 0.000000768 -0.000000059 16 6 0.000000167 0.000000247 0.000000072 17 6 -0.000000140 0.000000188 0.000000053 18 6 -0.000000240 -0.000000085 0.000000084 19 6 -0.000000349 -0.000001804 -0.000000891 20 6 -0.000000254 -0.000000516 -0.000000338 21 6 -0.000000139 -0.000000684 -0.000000289 22 6 -0.000000377 -0.000001031 -0.000000465 23 6 -0.000000266 -0.000001373 -0.000000748 24 6 -0.000000432 -0.000001156 -0.000000897 25 6 -0.000000419 -0.000000720 -0.000000587 26 6 0.000000087 0.000000574 0.000000212 27 6 -0.000000078 0.000000344 -0.000000003 28 6 -0.000000302 0.000000655 0.000000095 29 6 0.000000007 0.000000920 0.000000390 30 6 0.000000159 0.000001127 0.000000527 31 6 0.000000076 0.000000993 0.000000358 32 1 0.000000964 -0.000001179 0.000000218 33 1 0.000000959 0.000000226 0.000000769 34 1 -0.000000166 -0.000000121 -0.000000148 35 1 0.000000039 0.000000915 0.000000386 36 1 -0.000000059 0.000000245 0.000000058 37 1 0.000000095 -0.000000544 -0.000000167 38 1 -0.000000067 -0.000001246 -0.000000497 39 1 -0.000000622 -0.000001318 -0.000000921 40 1 -0.000000490 -0.000000602 -0.000000571 41 1 -0.000000288 0.000000078 -0.000000123 42 1 -0.000000037 0.000001097 0.000000405 43 1 0.000000282 0.000001415 0.000000761 44 1 0.000000603 0.000000460 0.000000602 45 1 0.000000461 0.000000003 0.000000371 46 1 -0.000000712 0.000000552 -0.000000251 47 1 -0.000000717 0.000001066 -0.000000075 48 1 -0.000000630 0.000001012 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000061 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 98 103 DE= 4.00D-11 DEPred=-1.43D-11 R=-2.80D+00 Trust test=-2.80D+00 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 Eigenvalues --- 0.00242 0.00297 0.00306 0.00458 0.00544 Eigenvalues --- 0.00856 0.01028 0.01338 0.01568 0.01661 Eigenvalues --- 0.01840 0.01969 0.02054 0.02125 0.02131 Eigenvalues --- 0.02177 0.02191 0.02219 0.02231 0.02237 Eigenvalues --- 0.02238 0.02248 0.02264 0.02265 0.02284 Eigenvalues --- 0.02293 0.02303 0.02316 0.02355 0.02515 Eigenvalues --- 0.02534 0.02809 0.03206 0.03485 0.04366 Eigenvalues --- 0.04752 0.05007 0.05187 0.05521 0.05547 Eigenvalues --- 0.05629 0.06010 0.06748 0.07050 0.07337 Eigenvalues --- 0.07468 0.08548 0.08573 0.09594 0.12750 Eigenvalues --- 0.15184 0.15586 0.15823 0.15960 0.15981 Eigenvalues --- 0.15994 0.16000 0.16003 0.16004 0.16017 Eigenvalues --- 0.16033 0.16110 0.16362 0.17345 0.17585 Eigenvalues --- 0.18819 0.19428 0.21344 0.22003 0.22061 Eigenvalues --- 0.22693 0.23083 0.23287 0.23519 0.23789 Eigenvalues --- 0.24083 0.24631 0.24869 0.24939 0.25004 Eigenvalues --- 0.25219 0.25513 0.25792 0.26301 0.26808 Eigenvalues --- 0.28536 0.29514 0.29999 0.30285 0.32092 Eigenvalues --- 0.33001 0.33401 0.34187 0.34618 0.34695 Eigenvalues --- 0.34760 0.34981 0.35027 0.35356 0.35526 Eigenvalues --- 0.35555 0.35571 0.35604 0.35645 0.35725 Eigenvalues --- 0.35978 0.36070 0.36089 0.36338 0.36976 Eigenvalues --- 0.38335 0.40634 0.41660 0.42628 0.42854 Eigenvalues --- 0.43450 0.44050 0.45998 0.46137 0.46697 Eigenvalues --- 0.47231 0.47365 0.47496 0.47919 0.48467 Eigenvalues --- 0.48716 0.49073 0.50842 0.51512 0.52038 Eigenvalues --- 0.52954 0.53552 0.54629 0.56853 0.60121 Eigenvalues --- 0.64802 0.67161 1.31065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-6.26095126D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41924346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 -0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 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1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 -0.00000 0.00000 -0.00000 -0.00000 2.25997 A6 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 -0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 -0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.89735 -0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00018 D104 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D105 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D106 3.12677 0.00000 0.00000 0.00000 0.00000 3.12677 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D110 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 D111 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D112 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D113 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D116 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.084692D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978054 7.926417 6.673591 2 9 0 -1.989418 10.819162 2.821705 3 9 0 2.367577 9.376287 -0.054889 4 8 0 1.084481 8.418444 4.469836 5 7 0 1.125870 11.197409 5.089306 6 7 0 2.143092 10.918416 5.935866 7 7 0 2.702431 12.622699 4.566926 8 7 0 -0.492323 7.381530 6.489977 9 7 0 3.769273 4.254727 11.990177 10 6 0 3.060282 11.796368 5.583943 11 6 0 1.480554 12.212786 4.284064 12 6 0 -0.101836 10.427948 5.115857 13 6 0 -0.055094 9.191360 4.179646 14 6 0 -1.351172 8.339219 4.373844 15 6 0 -1.368878 7.117869 3.443962 16 6 0 -1.478313 7.879554 5.803319 17 6 0 -2.193844 7.228695 8.034138 18 6 0 -0.874523 7.012766 7.765488 19 6 0 2.985384 4.722546 11.278674 20 6 0 0.121030 6.429869 8.682281 21 6 0 -0.114486 6.371362 10.060184 22 6 0 0.818191 5.810052 10.914167 23 6 0 2.013893 5.301903 10.397288 24 6 0 2.264449 5.361984 9.023822 25 6 0 1.322523 5.922470 8.178016 26 6 0 0.069754 9.649393 2.729936 27 6 0 1.178923 9.295020 1.966153 28 6 0 1.283340 9.734476 0.658321 29 6 0 0.320494 10.524935 0.057867 30 6 0 -0.791306 10.885717 0.808374 31 6 0 -0.893043 10.445738 2.114682 32 1 0 4.018731 11.847724 6.081360 33 1 0 0.825723 12.618007 3.526303 34 1 0 0.912955 7.973630 5.322937 35 1 0 -2.207704 8.974697 4.140635 36 1 0 -2.744109 7.002908 8.934749 37 1 0 -1.027596 6.782105 10.475283 38 1 0 0.628835 5.770801 11.980412 39 1 0 3.191751 4.967839 8.624688 40 1 0 1.511318 5.963696 7.112576 41 1 0 1.953982 8.677623 2.398864 42 1 0 0.440839 10.847480 -0.969072 43 1 0 -1.579814 11.502650 0.394565 44 1 0 -0.929717 11.081083 4.841283 45 1 0 -0.240091 10.104675 6.146834 46 1 0 -0.486701 6.499198 3.616871 47 1 0 -2.259817 6.513972 3.627447 48 1 0 -1.377196 7.427802 2.397707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917560 0.000000 3 F 8.714949 5.416648 0.000000 4 O 4.647883 4.234222 4.799681 0.000000 5 N 5.481928 3.871706 5.596523 2.847473 0.000000 6 N 5.976825 5.175470 6.190129 3.085410 1.352495 7 N 7.665573 5.320901 5.657958 4.505879 2.188579 8 N 2.551367 5.245458 7.415751 2.764502 4.375084 9 N 9.342046 12.661564 13.163538 9.005563 10.139548 10 C 7.254334 5.838182 6.175197 4.068831 2.084555 11 C 6.630383 4.015145 5.259187 3.819478 1.343580 12 C 4.117866 2.996523 5.825856 2.421321 1.449150 13 C 4.045187 2.869731 4.882091 1.407210 2.499279 14 C 2.847101 2.994430 5.875226 2.438831 3.849269 15 C 3.697796 3.804187 5.594953 2.960217 5.057032 16 C 1.734587 4.218121 7.165869 2.938791 4.277820 17 C 1.718397 6.332669 9.531582 4.986699 5.953421 18 C 2.540047 6.338189 8.789524 4.083497 5.354882 19 C 8.187440 11.551524 12.267381 7.977052 9.148220 20 C 3.984823 7.620121 9.490337 4.756822 6.053809 21 C 4.699706 8.700223 10.839969 6.072895 7.038384 22 C 6.072311 9.922792 11.637819 6.957300 7.940232 23 C 6.758220 10.190982 11.223801 6.761015 7.982496 24 C 6.291561 9.292063 9.927148 5.610086 7.129444 25 C 4.977355 7.977256 8.988977 4.476287 6.115863 26 C 5.273537 2.370014 3.620750 2.360542 3.013032 27 C 6.427558 3.618475 2.346085 2.654380 3.657319 28 C 7.590259 4.070346 1.346305 4.037219 4.668898 29 C 7.835848 3.614009 2.350033 4.948379 5.139673 30 C 6.923878 2.343800 3.605848 4.797115 4.700968 31 C 5.610517 1.356969 4.059853 3.683378 3.672793 32 H 8.042537 6.912391 6.818201 4.792368 3.126616 33 H 6.810665 3.414282 5.070602 4.312023 2.133346 34 H 4.119034 4.772523 5.744944 0.977272 3.239240 35 H 2.847489 2.277998 6.220682 3.355037 4.117419 36 H 2.453657 7.245872 10.610176 6.049569 6.881715 37 H 4.423415 8.706331 11.364044 6.572965 7.289792 38 H 6.768950 10.780683 12.683503 7.976615 8.785355 39 H 7.115227 9.734326 9.769787 5.797418 7.454819 40 H 4.919293 7.364935 7.984454 3.632086 5.624406 41 H 6.569823 4.507258 2.584588 2.261003 3.778038 42 H 8.867454 4.502992 2.590841 5.991345 6.107018 43 H 7.360074 2.554592 4.506142 5.763561 5.427200 44 H 4.183892 2.295706 6.144182 3.359258 2.073761 45 H 3.538180 3.824542 6.766967 2.722166 2.044085 46 H 4.193725 4.642470 5.468671 2.622913 5.180892 47 H 3.433636 4.388279 6.570024 3.939666 5.961082 48 H 4.592880 3.472162 4.882125 3.366741 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445449 6.432296 0.000000 9 N 9.148984 11.236804 7.628256 0.000000 10 C 1.317531 1.358383 5.738701 9.920627 0.000000 11 C 2.200636 1.319478 5.665627 11.311636 2.087733 12 C 2.439810 3.603078 3.364721 10.017505 3.477164 13 C 3.301372 4.419052 2.967201 10.000026 4.296939 14 C 4.615415 5.900608 2.476451 10.045425 5.733860 15 C 5.743490 6.938282 3.180578 10.374775 6.788618 16 C 4.729358 6.442415 1.300655 8.885592 5.999034 17 C 6.068426 8.067859 2.302816 7.749419 7.380578 18 C 5.263803 7.382191 1.381663 6.857085 6.566938 19 C 8.224589 10.370152 6.488163 1.157399 9.081549 20 C 5.637249 7.870891 2.467399 5.383595 6.858441 21 C 6.540823 8.785791 3.729555 4.825827 7.716643 22 C 7.254945 9.500000 4.874469 3.505100 8.323115 23 C 7.173994 9.384096 5.086556 2.591376 8.151153 24 C 6.357998 8.530753 4.254260 3.505678 7.339443 25 C 5.537152 7.735450 2.876108 4.827062 6.652195 26 C 4.023324 4.375622 4.426855 11.337589 4.658124 27 C 4.395868 4.489826 5.188400 11.515013 4.783791 28 C 5.476621 5.062890 6.534336 12.830373 5.627671 29 C 6.166650 5.514150 7.205117 13.913649 6.297659 30 C 5.907871 5.417566 6.682015 13.776851 6.202425 31 C 4.903365 4.866219 5.356599 12.553534 5.430355 32 H 2.098286 2.150987 6.361090 9.624446 1.081058 33 H 3.229561 2.145914 6.159651 12.257492 3.146780 34 H 3.249721 5.038614 1.920253 8.151128 4.392319 35 H 5.092183 6.131808 3.316643 10.936987 6.147897 36 H 6.943287 8.962406 3.345266 7.701447 8.239910 37 H 6.911486 9.106829 4.065525 5.629609 8.110412 38 H 8.082541 10.305731 5.830637 3.487253 9.117797 39 H 6.613533 8.677658 4.894415 3.488349 7.476110 40 H 5.131572 7.227822 2.532284 5.640029 6.225437 41 H 4.191336 4.563364 4.939785 10.716837 4.592951 42 H 7.112023 6.238067 8.277742 14.915931 7.120666 43 H 6.701297 6.082822 7.437763 14.683438 6.967525 44 H 3.265996 3.955294 4.073843 10.944694 4.121077 45 H 2.527102 4.182701 2.756245 9.189208 3.751151 46 H 5.641191 6.969249 3.005542 9.657289 6.671617 47 H 6.641802 7.926101 3.474302 10.554116 7.748228 48 H 6.090598 6.952397 4.187101 11.338872 6.994832 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390890 1.551717 0.000000 14 C 4.799089 2.544447 1.563226 0.000000 15 C 5.897729 3.918833 2.562542 1.535151 0.000000 16 C 5.462594 2.976845 2.526401 1.506936 2.481674 17 C 7.239158 4.809166 4.825289 3.916773 4.665037 18 C 6.686322 4.391020 4.275044 3.672863 4.350979 19 C 10.358223 8.947784 8.922500 8.919794 9.277924 20 C 7.391532 5.362246 5.284938 4.937168 5.489368 21 C 8.368390 6.395500 6.522013 6.142990 6.775335 22 C 9.240779 7.469391 7.586148 7.340208 7.892884 23 C 9.242092 7.658078 7.620214 7.538623 7.942897 24 C 8.367394 6.821692 6.596244 6.599920 6.886148 25 C 7.399724 5.630714 5.345132 5.240329 5.575292 26 C 3.313103 2.515593 1.525464 2.537325 2.998017 27 C 3.738589 3.583922 2.536354 3.621037 3.662676 28 C 4.396240 4.719030 3.806062 4.763665 4.651955 29 C 4.696309 5.076518 4.348397 5.118543 5.091927 30 C 4.359229 4.386266 3.844259 4.417089 4.634284 31 C 3.669147 3.103768 2.557283 3.122678 3.614985 32 H 3.131435 4.463971 5.221958 6.637852 7.638962 33 H 1.080374 2.860665 3.597862 4.874959 5.922379 34 H 4.401349 2.663899 1.930569 2.482076 3.077276 35 H 4.910095 2.738189 2.163838 1.091726 2.153322 36 H 8.162076 5.770307 5.884822 4.952560 5.661556 37 H 8.608967 6.547721 6.810677 6.305305 7.047602 38 H 10.072655 8.327366 8.545171 8.269044 8.869974 39 H 8.617335 7.278213 6.938193 7.076300 7.229238 40 H 6.859486 5.149630 4.633955 4.619265 4.804828 41 H 4.034289 3.830414 2.733403 3.865114 3.816603 42 H 5.526346 6.123469 5.431204 6.168422 6.054746 43 H 4.999835 5.062609 4.689741 5.088638 5.345056 44 H 2.720414 1.089663 2.184899 2.813173 4.225214 45 H 3.297676 1.089281 2.176740 2.737668 4.183382 46 H 6.079500 4.222577 2.784014 2.169331 1.091277 47 H 6.848212 4.710781 3.511998 2.171237 1.091848 48 H 5.883974 4.244498 2.834325 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717581 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402212 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265721 1.433977 2.792219 24 C 5.542388 4.933605 3.763194 2.452139 2.418940 25 C 4.161015 3.753899 2.487154 3.717392 1.398328 26 C 3.869693 6.254455 5.761965 10.288617 6.767449 27 C 4.877324 7.243320 6.561830 10.530615 7.377981 28 C 6.126865 8.530675 7.910493 11.866267 8.755303 29 C 6.576015 8.989327 8.553995 12.910301 9.549339 30 C 5.870134 8.219037 7.962921 12.723020 9.093148 31 C 4.531433 6.861589 6.611902 11.479367 7.764593 32 H 6.785365 7.984038 7.082164 8.879642 7.163101 33 H 5.739889 7.647420 7.230508 11.273939 8.085404 34 H 2.440856 4.190195 3.175593 7.094739 3.780944 35 H 2.120347 4.267093 4.331987 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597054 2.932770 37 H 4.820248 2.742037 2.723899 4.581619 2.158303 38 H 6.858819 5.066167 4.644152 2.672938 3.401457 39 H 6.184473 5.870677 4.631904 2.673275 3.401496 40 H 3.784516 4.022154 2.686835 4.590174 2.148067 41 H 4.899784 7.145640 6.290695 9.775350 6.920509 42 H 7.639176 10.054598 9.629525 13.928274 10.619142 43 H 6.510895 8.775352 8.659504 13.611564 9.864696 44 H 3.387663 5.160739 5.010511 9.858956 6.123000 45 H 2.569506 3.956049 3.547174 8.105972 4.479185 46 H 2.769338 4.791529 4.198236 8.597389 5.102208 47 H 2.685141 4.464763 4.392177 9.447889 5.588099 48 H 3.436932 5.698764 5.407218 10.257782 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031934 9.070961 9.025998 7.925375 6.718702 27 C 8.702530 9.609479 9.366226 8.152167 7.069792 28 C 10.082633 10.990899 10.725153 9.490146 8.430821 29 C 10.839176 11.846396 11.706891 10.527269 9.387416 30 C 10.316660 11.422780 11.445322 10.360639 9.133111 31 C 8.963130 10.092019 10.174030 9.140598 7.882430 32 H 7.931272 8.369765 8.092860 7.334877 6.839163 33 H 9.088243 10.046335 10.106808 9.216427 8.167953 34 H 5.105332 5.995991 5.839455 4.726921 3.539277 35 H 6.797057 8.065467 8.393868 7.543034 6.170822 36 H 2.929228 4.246290 5.260326 5.271263 4.275218 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263972 9.056676 8.681813 7.414845 6.433367 42 H 11.915893 12.912376 12.744492 11.544443 10.426040 43 H 11.040901 12.199104 12.305221 11.267219 10.007201 44 H 7.076935 8.229147 8.540079 7.772028 6.543520 45 H 5.409964 6.503169 6.798045 6.086288 4.904926 46 H 6.455322 7.445012 7.325336 6.172293 4.940643 47 H 6.782543 7.941406 8.097188 7.135609 5.821573 48 H 7.837350 8.942423 8.944956 7.838022 6.554882 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626644 5.613888 6.430983 7.190912 7.201826 33 H 3.165179 3.687962 4.092615 4.082433 3.605933 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762625 4.037353 4.989104 5.046189 4.094159 36 H 7.308995 8.318971 9.601097 10.029731 9.215617 37 H 8.331622 9.142689 10.508552 11.151175 10.504503 38 H 10.046261 10.630527 12.013695 12.839158 12.369058 39 H 8.149350 8.192195 9.477651 10.607349 10.582097 40 H 5.905082 6.139533 7.478513 8.484803 8.322939 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739793 3.987826 4.920178 4.975279 4.040010 45 H 3.460993 4.488567 5.708035 6.129143 5.423377 46 H 3.319642 3.649081 4.727905 5.433657 5.217469 47 H 4.007904 4.724305 5.633943 5.957158 5.405169 48 H 2.671986 3.194759 3.927424 4.236654 3.850509 31 32 33 34 35 31 C 0.000000 32 H 6.467274 0.000000 33 H 3.108953 4.161364 0.000000 34 H 4.434619 5.022914 4.980537 0.000000 35 H 2.827858 7.126654 4.780459 3.484033 0.000000 36 H 7.860842 8.794890 8.574633 5.230832 5.211450 37 H 9.129072 8.392406 9.261796 5.633129 6.806459 38 H 11.022876 9.122457 10.880945 7.018202 8.931574 39 H 9.437854 7.381411 9.492981 5.012908 8.081817 40 H 7.130820 6.478604 7.590207 2.756933 5.632911 41 H 3.363411 5.279537 4.250966 3.182695 4.521244 42 H 3.383811 7.969341 4.846783 6.933346 6.052372 43 H 2.132492 7.987642 4.103464 6.554138 4.562656 44 H 2.799886 5.158748 2.678223 3.644680 2.561448 45 H 4.098892 4.602182 3.784175 2.559233 3.028726 46 H 4.242271 7.414807 6.258633 2.653987 3.060111 47 H 4.428918 8.595974 6.840324 3.882237 2.514209 48 H 3.069600 7.888032 5.750201 3.754955 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316985 0.000000 38 H 4.708599 2.455995 0.000000 39 H 6.282681 4.951682 4.298159 0.000000 40 H 4.744358 4.292282 4.950941 2.470237 0.000000 41 H 8.221589 8.815404 10.100085 7.352242 5.457145 42 H 11.091001 12.233431 13.910326 11.583519 9.503173 43 H 9.723066 11.144926 13.113508 11.541512 9.239414 44 H 6.056401 7.087507 9.033015 8.286881 6.107788 45 H 4.864518 5.513176 7.319026 6.656154 4.598673 46 H 5.799090 6.885523 8.468991 6.399555 4.061871 47 H 5.351733 6.962982 8.869534 7.555299 5.164338 48 H 6.691928 8.110881 9.929655 8.105676 5.719887 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478588 5.974381 4.513718 0.000000 45 H 4.571401 7.186901 6.069415 1.770147 0.000000 46 H 3.490847 6.387390 6.050841 4.763309 4.411462 47 H 4.893557 6.870286 5.983380 4.909284 4.829053 48 H 3.557920 5.131730 4.545109 4.417891 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724516 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4533781202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000002 -0.000014 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2781. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2781. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1333 708. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000012 0.000000759 0.000000177 2 9 0.000000325 0.000001092 0.000000629 3 9 -0.000000343 0.000000427 -0.000000092 4 8 -0.000000223 -0.000000015 -0.000000011 5 7 0.000000784 -0.000000302 0.000000499 6 7 0.000000438 -0.000000237 -0.000000017 7 7 0.000001384 -0.000000272 0.000000361 8 7 -0.000000166 -0.000000130 0.000000102 9 7 -0.000000583 -0.000002050 -0.000001220 10 6 0.000000928 -0.000001043 0.000000556 11 6 0.000000561 -0.000000404 0.000000637 12 6 0.000000537 0.000000155 0.000000347 13 6 0.000000156 0.000000627 0.000000002 14 6 -0.000000133 0.000000530 0.000000154 15 6 -0.000000563 0.000000810 -0.000000103 16 6 -0.000000367 0.000000557 0.000000051 17 6 0.000000086 0.000000246 0.000000024 18 6 -0.000000091 -0.000000087 -0.000000158 19 6 -0.000000082 -0.000001951 -0.000000639 20 6 -0.000000242 -0.000000491 -0.000000415 21 6 -0.000000038 -0.000000636 -0.000000479 22 6 -0.000000192 -0.000001027 -0.000000478 23 6 -0.000000593 -0.000001209 -0.000000843 24 6 -0.000000539 -0.000001176 -0.000000957 25 6 -0.000000564 -0.000000764 -0.000000501 26 6 0.000000005 0.000000512 0.000000167 27 6 -0.000000346 0.000000443 0.000000197 28 6 -0.000000111 0.000000512 0.000000200 29 6 -0.000000026 0.000000994 0.000000264 30 6 0.000000070 0.000001142 0.000000580 31 6 0.000000375 0.000000770 0.000000623 32 1 0.000001018 -0.000001058 0.000000177 33 1 0.000000923 0.000000238 0.000000585 34 1 -0.000000128 -0.000000135 -0.000000172 35 1 -0.000000054 0.000000930 0.000000352 36 1 -0.000000042 0.000000243 0.000000071 37 1 0.000000056 -0.000000433 -0.000000134 38 1 -0.000000013 -0.000001190 -0.000000501 39 1 -0.000000630 -0.000001426 -0.000000921 40 1 -0.000000544 -0.000000660 -0.000000570 41 1 -0.000000284 0.000000125 -0.000000176 42 1 -0.000000053 0.000001110 0.000000372 43 1 0.000000255 0.000001423 0.000000691 44 1 0.000000672 0.000000447 0.000000621 45 1 0.000000570 0.000000033 0.000000275 46 1 -0.000000789 0.000000558 -0.000000280 47 1 -0.000000768 0.000001018 -0.000000075 48 1 -0.000000623 0.000000997 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000495 RMS 0.000000112 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 98 104 DE= -3.64D-12 DEPred=-2.08D-11 R= 1.75D-01 Trust test= 1.75D-01 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 Eigenvalues --- 0.00151 0.00268 0.00316 0.00373 0.00456 Eigenvalues --- 0.00864 0.01021 0.01298 0.01533 0.01666 Eigenvalues --- 0.01838 0.01969 0.02050 0.02125 0.02134 Eigenvalues --- 0.02177 0.02190 0.02218 0.02231 0.02237 Eigenvalues --- 0.02238 0.02251 0.02263 0.02265 0.02282 Eigenvalues --- 0.02293 0.02298 0.02309 0.02356 0.02513 Eigenvalues --- 0.02527 0.02821 0.03202 0.03502 0.04390 Eigenvalues --- 0.04739 0.04980 0.05199 0.05521 0.05563 Eigenvalues --- 0.05650 0.06000 0.06746 0.07042 0.07177 Eigenvalues --- 0.07273 0.08551 0.08573 0.09626 0.12750 Eigenvalues --- 0.15195 0.15680 0.15917 0.15960 0.15992 Eigenvalues --- 0.15996 0.16000 0.16003 0.16004 0.16018 Eigenvalues --- 0.16040 0.16132 0.16560 0.17456 0.17855 Eigenvalues --- 0.18956 0.19451 0.21467 0.21993 0.22038 Eigenvalues --- 0.22625 0.23061 0.23237 0.23540 0.23790 Eigenvalues --- 0.24085 0.24633 0.24910 0.24950 0.25002 Eigenvalues --- 0.25236 0.25516 0.25797 0.26405 0.26899 Eigenvalues --- 0.28499 0.29490 0.29983 0.30266 0.32344 Eigenvalues --- 0.32981 0.33375 0.34201 0.34620 0.34692 Eigenvalues --- 0.34758 0.34983 0.35062 0.35344 0.35525 Eigenvalues --- 0.35553 0.35572 0.35603 0.35693 0.35732 Eigenvalues --- 0.35977 0.36070 0.36092 0.36380 0.37060 Eigenvalues --- 0.38512 0.40731 0.41677 0.42740 0.42895 Eigenvalues --- 0.43560 0.43973 0.45924 0.46133 0.46735 Eigenvalues --- 0.47237 0.47370 0.47587 0.47918 0.48443 Eigenvalues --- 0.48689 0.48984 0.51029 0.51805 0.52154 Eigenvalues --- 0.52940 0.53704 0.54777 0.57319 0.60085 Eigenvalues --- 0.65536 0.67282 1.31035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-3.14129490D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.30653 0.69347 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 -0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 -0.00000 0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 -0.00000 0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 0.00000 1.84678 R7 2.55584 -0.00000 -0.00000 0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 -0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 0.00000 0.00000 -0.00000 0.00000 2.49345 R13 2.45788 0.00000 0.00000 -0.00000 0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 -0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 0.00000 -0.00000 2.05844 R21 2.95407 0.00000 0.00000 -0.00000 0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 -0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 -0.00000 0.00000 -0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 -0.00000 0.00000 2.04823 R37 2.64230 0.00000 -0.00000 0.00000 -0.00000 2.64230 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R40 2.61627 -0.00000 -0.00000 0.00000 -0.00000 2.61627 R41 2.04802 0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63154 -0.00000 -0.00000 0.00000 -0.00000 2.63154 R44 2.63187 -0.00000 -0.00000 0.00000 -0.00000 2.63187 R45 2.61469 0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 0.00000 2.61332 R48 2.62497 0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 -0.00000 0.00000 -0.00000 2.11318 A5 2.25997 0.00000 0.00000 -0.00000 0.00000 2.25997 A6 1.79151 0.00000 0.00000 -0.00000 0.00000 1.79151 A7 1.78797 -0.00000 -0.00000 0.00000 0.00000 1.78797 A8 1.96045 0.00000 -0.00000 0.00000 -0.00000 1.96045 A9 2.00639 -0.00000 -0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 -0.00000 0.00000 2.12462 A11 2.15215 -0.00000 -0.00000 0.00000 -0.00000 2.15215 A12 1.92917 0.00000 0.00000 -0.00000 0.00000 1.92917 A13 2.14576 0.00000 -0.00000 0.00000 -0.00000 2.14576 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 0.00000 -0.00000 0.00000 -0.00000 1.96770 A16 1.89735 -0.00000 0.00000 -0.00000 0.00000 1.89735 A17 1.85714 -0.00000 -0.00000 0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 -0.00000 0.00000 1.92679 A19 1.91597 -0.00000 0.00000 -0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 -0.00000 0.00000 1.89647 A21 1.91525 0.00000 -0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 0.00000 -0.00000 0.00000 0.00000 1.92452 A23 1.86985 -0.00000 0.00000 -0.00000 0.00000 1.86985 A24 1.91185 -0.00000 0.00000 -0.00000 0.00000 1.91186 A25 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A26 1.92793 0.00000 -0.00000 0.00000 -0.00000 1.92793 A27 1.94766 0.00000 -0.00000 0.00000 -0.00000 1.94766 A28 1.93272 -0.00000 -0.00000 0.00000 -0.00000 1.93272 A29 1.88246 -0.00000 -0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 -0.00000 0.00000 1.90809 A31 1.90145 -0.00000 0.00000 0.00000 0.00000 1.90145 A32 1.89019 0.00000 0.00000 -0.00000 0.00000 1.89020 A33 1.92382 0.00000 0.00000 -0.00000 0.00000 1.92382 A34 1.92587 0.00000 0.00000 -0.00000 0.00000 1.92587 A35 1.93359 -0.00000 -0.00000 0.00000 -0.00000 1.93359 A36 1.89594 -0.00000 -0.00000 0.00000 -0.00000 1.89594 A37 1.89557 -0.00000 -0.00000 -0.00000 -0.00000 1.89557 A38 1.88809 -0.00000 -0.00000 0.00000 -0.00000 1.88809 A39 1.98330 0.00000 0.00000 -0.00000 0.00000 1.98330 A40 2.14199 0.00000 0.00000 -0.00000 0.00000 2.14199 A41 2.15752 -0.00000 -0.00000 0.00000 -0.00000 2.15752 A42 1.92821 0.00000 -0.00000 -0.00000 -0.00000 1.92821 A43 2.10941 -0.00000 0.00000 0.00000 0.00000 2.10941 A44 2.24536 -0.00000 -0.00000 -0.00000 -0.00000 2.24536 A45 1.99024 -0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08638 -0.00000 -0.00000 0.00000 -0.00000 2.08638 A47 2.20649 0.00000 -0.00000 -0.00000 -0.00000 2.20649 A48 2.11244 0.00000 0.00000 -0.00000 0.00000 2.11244 A49 2.09402 -0.00000 -0.00000 -0.00000 -0.00000 2.09402 A50 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A51 2.10757 0.00000 -0.00000 0.00000 -0.00000 2.10757 A52 2.09802 -0.00000 -0.00000 0.00000 -0.00000 2.09802 A53 2.07746 -0.00000 0.00000 -0.00000 0.00000 2.07746 A54 2.08948 -0.00000 0.00000 -0.00000 -0.00000 2.08948 A55 2.09928 0.00000 -0.00000 0.00000 0.00000 2.09928 A56 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A57 2.09320 0.00000 -0.00000 0.00000 0.00000 2.09320 A58 2.09440 -0.00000 -0.00000 -0.00000 -0.00000 2.09440 A59 2.09558 -0.00000 0.00000 -0.00000 0.00000 2.09558 A60 2.08963 -0.00000 -0.00000 -0.00000 -0.00000 2.08963 A61 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10734 0.00000 -0.00000 0.00000 -0.00000 2.10734 A64 2.08384 -0.00000 -0.00000 0.00000 -0.00000 2.08383 A65 2.09198 -0.00000 0.00000 -0.00000 0.00000 2.09198 A66 2.10600 0.00000 0.00000 -0.00000 0.00000 2.10600 A67 2.13522 -0.00000 -0.00000 0.00000 -0.00000 2.13522 A68 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 A69 2.09176 0.00000 0.00000 -0.00000 0.00000 2.09176 A70 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A71 2.10078 -0.00000 -0.00000 0.00000 -0.00000 2.10078 A72 2.06804 0.00000 0.00000 -0.00000 0.00000 2.06804 A73 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0.00001 -0.83675 D7 -2.93556 -0.00000 0.00001 -0.00000 0.00001 -2.93555 D8 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D9 3.11821 0.00000 -0.00000 -0.00000 -0.00000 3.11820 D10 -0.00151 0.00000 0.00000 -0.00000 0.00000 -0.00151 D11 -3.13406 0.00000 -0.00000 0.00000 -0.00000 -3.13406 D12 -3.11609 -0.00000 0.00000 0.00000 0.00000 -3.11609 D13 0.03455 -0.00000 -0.00000 0.00000 -0.00000 0.03455 D14 -1.55948 -0.00000 -0.00001 0.00000 -0.00001 -1.55949 D15 2.58135 -0.00000 -0.00001 0.00000 -0.00001 2.58134 D16 0.54171 -0.00000 -0.00001 0.00000 -0.00001 0.54170 D17 1.55237 -0.00000 -0.00001 0.00000 -0.00001 1.55236 D18 -0.58999 -0.00000 -0.00001 0.00000 -0.00001 -0.59000 D19 -2.62963 -0.00000 -0.00001 0.00000 -0.00001 -2.62964 D20 -0.00012 -0.00000 0.00000 -0.00000 0.00000 -0.00012 D21 3.13439 -0.00000 0.00000 -0.00000 0.00000 3.13439 D22 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D23 -3.13513 0.00000 0.00000 -0.00000 0.00000 -3.13513 D24 0.00133 -0.00000 -0.00000 0.00000 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0.00049 D115 0.00022 0.00000 -0.00000 0.00000 0.00000 0.00022 D116 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D120 0.00061 0.00000 0.00000 -0.00000 0.00000 0.00061 D121 3.13817 0.00000 0.00000 -0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 0.00000 -0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.945253D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978047 7.926436 6.673597 2 9 0 -1.989425 10.819150 2.821696 3 9 0 2.367587 9.376296 -0.054882 4 8 0 1.084484 8.418456 4.469843 5 7 0 1.125857 11.197419 5.089309 6 7 0 2.143071 10.918436 5.935883 7 7 0 2.702422 12.622706 4.566931 8 7 0 -0.492322 7.381527 6.489975 9 7 0 3.769269 4.254699 11.990164 10 6 0 3.060263 11.796386 5.583961 11 6 0 1.480549 12.212787 4.284059 12 6 0 -0.101846 10.427953 5.115854 13 6 0 -0.055095 9.191364 4.179646 14 6 0 -1.351169 8.339216 4.373843 15 6 0 -1.368863 7.117862 3.443966 16 6 0 -1.478311 7.879556 5.803319 17 6 0 -2.193837 7.228714 8.034144 18 6 0 -0.874519 7.012772 7.765489 19 6 0 2.985381 4.722524 11.278664 20 6 0 0.121033 6.429869 8.682280 21 6 0 -0.114468 6.371389 10.060187 22 6 0 0.818207 5.810072 10.914167 23 6 0 2.013892 5.301889 10.397281 24 6 0 2.264432 5.361943 9.023811 25 6 0 1.322508 5.922436 8.178007 26 6 0 0.069754 9.649394 2.729936 27 6 0 1.178928 9.295026 1.966157 28 6 0 1.283346 9.734479 0.658324 29 6 0 0.320497 10.524932 0.057865 30 6 0 -0.791308 10.885708 0.808369 31 6 0 -0.893045 10.445731 2.114677 32 1 0 4.018707 11.847750 6.081388 33 1 0 0.825726 12.617999 3.526287 34 1 0 0.912955 7.973636 5.322940 35 1 0 -2.207704 8.974688 4.140628 36 1 0 -2.744100 7.002934 8.934758 37 1 0 -1.027564 6.782159 10.475290 38 1 0 0.628864 5.770842 11.980415 39 1 0 3.191721 4.967771 8.624671 40 1 0 1.511291 5.963642 7.112564 41 1 0 1.953989 8.677635 2.398871 42 1 0 0.440843 10.847474 -0.969074 43 1 0 -1.579818 11.502635 0.394555 44 1 0 -0.929729 11.081085 4.841276 45 1 0 -0.240104 10.104682 6.146831 46 1 0 -0.486685 6.499196 3.616880 47 1 0 -2.259800 6.513961 3.627448 48 1 0 -1.377178 7.427791 2.397709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917552 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647879 4.234222 4.799681 0.000000 5 N 5.481909 3.871710 5.596523 2.847469 0.000000 6 N 5.976800 5.175475 6.190142 3.085414 1.352495 7 N 7.665554 5.320910 5.657954 4.505870 2.188579 8 N 2.551367 5.245460 7.415749 2.764503 4.375089 9 N 9.342045 12.661571 13.163533 9.005563 10.139565 10 C 7.254310 5.838189 6.175207 4.068829 2.084555 11 C 6.630368 4.015153 5.259176 3.819467 1.343579 12 C 4.117849 2.996524 5.825856 2.421320 1.449150 13 C 4.045180 2.869730 4.882091 1.407210 2.499278 14 C 2.847102 2.994429 5.875226 2.438832 3.849269 15 C 3.697808 3.804188 5.594955 2.960217 5.057032 16 C 1.734586 4.218119 7.165869 2.938791 4.277817 17 C 1.718398 6.332664 9.531581 4.986694 5.953406 18 C 2.540047 6.338188 8.789522 4.083494 5.354878 19 C 8.187439 11.551530 12.267376 7.977052 9.148235 20 C 3.984823 7.620122 9.490333 4.756820 6.053812 21 C 4.699707 8.700218 10.839957 6.072883 7.038366 22 C 6.072312 9.922789 11.637807 6.957290 7.940222 23 C 6.758219 10.190986 11.223796 6.761014 7.982508 24 C 6.291559 9.292074 9.927151 5.610096 7.129477 25 C 4.977353 7.977267 8.988982 4.476299 6.115895 26 C 5.273532 2.370014 3.620750 2.360542 3.013034 27 C 6.427556 3.618475 2.346085 2.654380 3.657320 28 C 7.590257 4.070346 1.346305 4.037219 4.668899 29 C 7.835846 3.614009 2.350033 4.948380 5.139676 30 C 6.923873 2.343800 3.605848 4.797116 4.700971 31 C 5.610511 1.356969 4.059853 3.683378 3.672796 32 H 8.042511 6.912399 6.818217 4.792369 3.126617 33 H 6.810654 3.414291 5.070577 4.312008 2.133346 34 H 4.119029 4.772524 5.744943 0.977273 3.239241 35 H 2.847489 2.277997 6.220682 3.355038 4.117421 36 H 2.453658 7.245866 10.610175 6.049564 6.881697 37 H 4.423417 8.706318 11.364027 6.572945 7.289755 38 H 6.768952 10.780677 12.683486 7.976600 8.785333 39 H 7.115225 9.734343 9.769797 5.797437 7.454870 40 H 4.919289 7.364952 7.984468 3.632114 5.624459 41 H 6.569822 4.507258 2.584588 2.261003 3.778037 42 H 8.867452 4.502992 2.590841 5.991345 6.107021 43 H 7.360069 2.554592 4.506142 5.763561 5.427204 44 H 4.183876 2.295707 6.144180 3.359257 2.073762 45 H 3.538159 3.824541 6.766967 2.722165 2.044084 46 H 4.193736 4.642472 5.468675 2.622913 5.180891 47 H 3.433655 4.388279 6.570025 3.939666 5.961081 48 H 4.592891 3.472164 4.882125 3.366740 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445452 6.432297 0.000000 9 N 9.149002 11.236819 7.628256 0.000000 10 C 1.317531 1.358383 5.738702 9.920643 0.000000 11 C 2.200636 1.319478 5.665630 11.311651 2.087734 12 C 2.439809 3.603078 3.364728 10.017521 3.477164 13 C 3.301375 4.419049 2.967204 10.000030 4.296940 14 C 4.615415 5.900608 2.476450 10.045422 5.733860 15 C 5.743492 6.938279 3.180569 10.374759 6.788618 16 C 4.729352 6.442411 1.300655 8.885591 5.999028 17 C 6.068403 8.067841 2.302816 7.749419 7.380555 18 C 5.263793 7.382184 1.381662 6.857085 6.566928 19 C 8.224605 10.370164 6.488162 1.157399 9.081562 20 C 5.637248 7.870889 2.467398 5.383595 6.858437 21 C 6.540795 8.785766 3.729552 4.825827 7.716612 22 C 7.254926 9.499981 4.874467 3.505100 8.323092 23 C 7.174006 9.384104 5.086555 2.591377 8.151161 24 C 6.358038 8.530785 4.254261 3.505678 7.339480 25 C 5.537189 7.735480 2.876109 4.827062 6.652229 26 C 4.023332 4.375623 4.426855 11.337591 4.658130 27 C 4.395879 4.489823 5.188399 11.515011 4.783798 28 C 5.476633 5.062889 6.534335 12.830370 5.627681 29 C 6.166661 5.514154 7.205117 13.913648 6.297670 30 C 5.907880 5.417573 6.682015 13.776853 6.202436 31 C 4.903372 4.866225 5.356600 12.553537 5.430363 32 H 2.098287 2.150987 6.361091 9.624462 1.081058 33 H 3.229561 2.145914 6.159654 12.257506 3.146781 34 H 3.249727 5.038610 1.920252 8.151129 4.392320 35 H 5.092184 6.131811 3.316644 10.936988 6.147900 36 H 6.943259 8.962385 3.345265 7.701446 8.239882 37 H 6.911435 9.106782 4.065521 5.629610 8.110358 38 H 8.082507 10.305699 5.830634 3.487253 9.117758 39 H 6.613597 8.677713 4.894417 3.488348 7.476174 40 H 5.131638 7.227875 2.532287 5.640030 6.225499 41 H 4.191347 4.563356 4.939784 10.716833 4.592956 42 H 7.112035 6.238071 8.277742 14.915930 7.120678 43 H 6.701305 6.082833 7.437764 14.683441 6.967537 44 H 3.265994 3.955297 4.073852 10.944713 4.121077 45 H 2.527097 4.182701 2.756254 9.189228 3.751148 46 H 5.641194 6.969244 3.005531 9.657266 6.671616 47 H 6.641803 7.926099 3.474293 10.554096 7.748228 48 H 6.090602 6.952395 4.187094 11.338855 6.994834 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390885 1.551717 0.000000 14 C 4.799088 2.544448 1.563226 0.000000 15 C 5.897726 3.918833 2.562542 1.535151 0.000000 16 C 5.462591 2.976843 2.526400 1.506936 2.481674 17 C 7.239146 4.809155 4.825284 3.916773 4.665041 18 C 6.686318 4.391019 4.275042 3.672862 4.350976 19 C 10.358236 8.947799 8.922503 8.919791 9.277908 20 C 7.391533 5.362251 5.284939 4.937166 5.489359 21 C 8.368372 6.395490 6.522004 6.142986 6.775331 22 C 9.240767 7.469387 7.586142 7.340204 7.892876 23 C 9.242101 7.658090 7.620216 7.538620 7.942883 24 C 8.367424 6.821719 6.596256 6.599918 6.886128 25 C 7.399752 5.630741 5.345144 5.240328 5.575274 26 C 3.313099 2.515593 1.525463 2.537325 2.998018 27 C 3.738579 3.583922 2.536354 3.621038 3.662677 28 C 4.396232 4.719030 3.806062 4.763666 4.651956 29 C 4.696307 5.076518 4.348396 5.118543 5.091929 30 C 4.359231 4.386266 3.844258 4.417089 4.634286 31 C 3.669149 3.103768 2.557283 3.122678 3.614986 32 H 3.131436 4.463971 5.221960 6.637853 7.638963 33 H 1.080374 2.860667 3.597854 4.874957 5.922373 34 H 4.401345 2.663903 1.930570 2.482074 3.077270 35 H 4.910099 2.738190 2.163839 1.091726 2.153322 36 H 8.162060 5.770294 5.884816 4.952560 5.661563 37 H 8.608930 6.547695 6.810660 6.305299 7.047603 38 H 10.072632 8.327353 8.545160 8.269039 8.869969 39 H 8.617382 7.278253 6.938212 7.076300 7.229214 40 H 6.859533 5.149673 4.633978 4.619266 4.804802 41 H 4.034275 3.830413 2.733403 3.865114 3.816603 42 H 5.526344 6.123468 5.431204 6.168422 6.054747 43 H 4.999840 5.062609 4.689741 5.088638 5.345057 44 H 2.720419 1.089663 2.184900 2.813175 4.225216 45 H 3.297677 1.089281 2.176740 2.737668 4.183381 46 H 6.079495 4.222577 2.784015 2.169331 1.091277 47 H 6.848210 4.710781 3.511999 2.171237 1.091848 48 H 5.883971 4.244498 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717579 3.027148 2.500937 3.716518 1.399110 22 C 5.973066 4.402213 3.771734 2.451992 2.418991 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933603 3.763193 2.452139 2.418940 25 C 4.161015 3.753897 2.487154 3.717392 1.398328 26 C 3.869692 6.254451 5.761963 10.288618 6.767449 27 C 4.877324 7.243318 6.561827 10.530613 7.377978 28 C 6.126864 8.530673 7.910491 11.866264 8.755300 29 C 6.576014 8.989324 8.553993 12.910300 9.549338 30 C 5.870132 8.219034 7.962919 12.723022 9.093148 31 C 4.531432 6.861585 6.611900 11.479370 7.764593 32 H 6.785359 7.984012 7.082151 8.879655 7.163095 33 H 5.739887 7.647413 7.230507 11.273951 8.085407 34 H 2.440854 4.190190 3.175590 7.094739 3.780942 35 H 2.120347 4.267093 4.331987 9.797989 5.703132 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820245 2.742042 2.723899 4.581619 2.158302 38 H 6.858817 5.066170 4.644152 2.672939 3.401456 39 H 6.184474 5.870674 4.631904 2.673275 3.401496 40 H 3.784516 4.022150 2.686833 4.590175 2.148067 41 H 4.899784 7.145637 6.290693 9.775346 6.920506 42 H 7.639176 10.054596 9.629523 13.928272 10.619140 43 H 6.510894 8.775348 8.659502 13.611567 9.864696 44 H 3.387663 5.160731 5.010513 9.858973 6.123008 45 H 2.569502 3.956035 3.547174 8.105990 4.479193 46 H 2.769338 4.791533 4.198230 8.597368 5.102195 47 H 2.685143 4.464772 4.392175 9.447871 5.588091 48 H 3.436932 5.698769 5.407215 10.257765 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031925 9.070954 9.025998 7.925384 6.718712 27 C 8.702519 9.609469 9.366224 8.152174 7.069799 28 C 10.082623 10.990889 10.725150 9.490152 8.430827 29 C 10.839167 11.846387 11.706890 10.527275 9.387422 30 C 10.316652 11.422774 11.445323 10.360647 9.133119 31 C 8.963122 10.092013 10.174032 9.140607 7.882439 32 H 7.931236 8.369737 8.092867 7.334918 6.839199 33 H 9.088231 10.046327 10.106817 9.216452 8.167977 34 H 5.105321 5.995982 5.839454 4.726931 3.539289 35 H 6.797056 8.065467 8.393868 7.543036 6.170824 36 H 2.929232 4.246293 5.260325 5.271259 4.275213 37 H 1.083876 2.131768 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263960 9.056665 8.681809 7.414851 6.433374 42 H 11.915884 12.912367 12.744490 11.544448 10.426046 43 H 11.040895 12.199099 12.305223 11.267227 10.007209 44 H 7.076929 8.229147 8.540094 7.772056 6.543547 45 H 5.409955 6.503167 6.798061 6.086320 4.904958 46 H 6.455314 7.445000 7.325316 6.172267 4.940619 47 H 6.782544 7.941401 8.097172 7.135583 5.821548 48 H 7.837345 8.942415 8.944941 7.838002 6.554864 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626653 5.613899 6.430998 7.190927 7.201840 33 H 3.165167 3.687941 4.092593 4.082418 3.605927 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762625 4.037353 4.989104 5.046188 4.094158 36 H 7.308991 8.318968 9.601095 10.029728 9.215614 37 H 8.331605 9.142671 10.508535 11.151159 10.504489 38 H 10.046249 10.630513 12.013680 12.839145 12.369048 39 H 8.149366 8.192208 9.477663 10.607362 10.582111 40 H 5.905101 6.139551 7.478528 8.484817 8.322954 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739792 3.987824 4.920176 4.975277 4.040009 45 H 3.460993 4.488567 5.708035 6.129143 5.423376 46 H 3.319644 3.649084 4.727909 5.433661 5.217472 47 H 4.007904 4.724306 5.633944 5.957159 5.405169 48 H 2.671986 3.194759 3.927424 4.236656 3.850511 31 32 33 34 35 31 C 0.000000 32 H 6.467284 0.000000 33 H 3.108949 4.161364 0.000000 34 H 4.434619 5.022917 4.980530 0.000000 35 H 2.827857 7.126656 4.780463 3.484032 0.000000 36 H 7.860837 8.794857 8.574623 5.230827 5.211451 37 H 9.129058 8.392344 9.261768 5.633111 6.806456 38 H 11.022866 9.122410 10.880928 7.018189 8.931573 39 H 9.437870 7.381483 9.493020 5.012926 8.081820 40 H 7.130836 6.478671 7.590247 2.756961 5.632914 41 H 3.363411 5.279547 4.250942 3.182694 4.521244 42 H 3.383811 7.969358 4.846768 6.933345 6.052371 43 H 2.132492 7.987656 4.103465 6.554138 4.562655 44 H 2.799885 5.158747 2.678231 3.644684 2.561452 45 H 4.098892 4.602178 3.784179 2.559238 3.028727 46 H 4.242273 7.414808 6.258624 2.653979 3.060111 47 H 4.428918 8.595975 6.840321 3.882232 2.514209 48 H 3.069602 7.888035 5.750194 3.754948 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.708605 2.455996 0.000000 39 H 6.282675 4.951682 4.298159 0.000000 40 H 4.744351 4.292281 4.950942 2.470237 0.000000 41 H 8.221586 8.815386 10.100068 7.352255 5.457164 42 H 11.090999 12.233416 13.910313 11.583531 9.503186 43 H 9.723062 11.144913 13.113500 11.541527 9.239428 44 H 6.056390 7.087486 9.033006 8.286920 6.107827 45 H 4.864501 5.513148 7.319014 6.656197 4.598721 46 H 5.799095 6.885521 8.468982 6.399524 4.061838 47 H 5.351746 6.962993 8.869535 7.555265 5.164301 48 H 6.691935 8.110880 9.929649 8.105652 5.719864 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478587 5.974379 4.513717 0.000000 45 H 4.571402 7.186901 6.069414 1.770147 0.000000 46 H 3.490849 6.387394 6.050844 4.763312 4.411460 47 H 4.893558 6.870287 5.983381 4.909286 4.829052 48 H 3.557919 5.131731 4.545112 4.417894 4.744955 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724516 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4535136821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000001 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1619 1400. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000112 0.000000692 0.000000289 2 9 0.000000365 0.000001108 0.000000661 3 9 -0.000000368 0.000000406 -0.000000051 4 8 -0.000000084 -0.000000038 -0.000000114 5 7 0.000000608 -0.000000084 0.000000339 6 7 0.000000806 -0.000000737 0.000000313 7 7 0.000000907 -0.000000575 0.000000489 8 7 -0.000000220 0.000000135 -0.000000204 9 7 -0.000000500 -0.000002076 -0.000001135 10 6 0.000000918 -0.000000632 0.000000171 11 6 0.000001026 -0.000000029 0.000000531 12 6 0.000000512 0.000000215 0.000000367 13 6 -0.000000049 0.000000182 0.000000234 14 6 -0.000000148 0.000000742 0.000000127 15 6 -0.000000636 0.000000800 -0.000000069 16 6 0.000000024 0.000000345 0.000000162 17 6 -0.000000114 0.000000224 0.000000040 18 6 -0.000000198 -0.000000067 -0.000000148 19 6 -0.000000373 -0.000001791 -0.000000909 20 6 -0.000000222 -0.000000521 -0.000000304 21 6 -0.000000115 -0.000000702 -0.000000313 22 6 -0.000000257 -0.000001069 -0.000000527 23 6 -0.000000337 -0.000001330 -0.000000787 24 6 -0.000000466 -0.000001144 -0.000000792 25 6 -0.000000417 -0.000000734 -0.000000572 26 6 0.000000035 0.000000561 0.000000233 27 6 -0.000000079 0.000000346 -0.000000010 28 6 -0.000000220 0.000000625 0.000000050 29 6 -0.000000019 0.000000935 0.000000406 30 6 0.000000190 0.000001117 0.000000519 31 6 0.000000066 0.000001005 0.000000390 32 1 0.000000973 -0.000001157 0.000000197 33 1 0.000000923 0.000000216 0.000000717 34 1 -0.000000193 -0.000000124 -0.000000150 35 1 0.000000003 0.000000938 0.000000354 36 1 -0.000000050 0.000000236 0.000000057 37 1 0.000000063 -0.000000535 -0.000000166 38 1 -0.000000065 -0.000001253 -0.000000503 39 1 -0.000000626 -0.000001320 -0.000000922 40 1 -0.000000512 -0.000000598 -0.000000573 41 1 -0.000000288 0.000000079 -0.000000127 42 1 -0.000000044 0.000001097 0.000000408 43 1 0.000000288 0.000001416 0.000000745 44 1 0.000000619 0.000000470 0.000000586 45 1 0.000000498 0.000000011 0.000000356 46 1 -0.000000739 0.000000554 -0.000000260 47 1 -0.000000740 0.000001047 -0.000000075 48 1 -0.000000630 0.000001014 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000614 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 0.000000046 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 98 105 DE= -9.55D-12 DEPred=-5.95D-11 R= 1.61D-01 Trust test= 1.61D-01 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 Eigenvalues --- 0.00233 0.00246 0.00301 0.00464 0.00540 Eigenvalues --- 0.00852 0.01036 0.01349 0.01556 0.01666 Eigenvalues --- 0.01840 0.01970 0.02070 0.02125 0.02131 Eigenvalues --- 0.02177 0.02190 0.02215 0.02231 0.02237 Eigenvalues --- 0.02238 0.02248 0.02264 0.02267 0.02284 Eigenvalues --- 0.02292 0.02302 0.02314 0.02354 0.02515 Eigenvalues --- 0.02548 0.02803 0.03211 0.03497 0.04360 Eigenvalues --- 0.04733 0.05011 0.05189 0.05502 0.05548 Eigenvalues --- 0.05628 0.06006 0.06764 0.07064 0.07273 Eigenvalues --- 0.07448 0.08556 0.08578 0.09591 0.12755 Eigenvalues --- 0.15011 0.15598 0.15753 0.15944 0.15964 Eigenvalues --- 0.15993 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16035 0.16120 0.16359 0.17144 0.17550 Eigenvalues --- 0.18829 0.19420 0.21387 0.21922 0.22014 Eigenvalues --- 0.22564 0.23085 0.23279 0.23503 0.23842 Eigenvalues --- 0.23950 0.24631 0.24737 0.24905 0.25008 Eigenvalues --- 0.25147 0.25284 0.25795 0.26280 0.26545 Eigenvalues --- 0.28289 0.29430 0.29904 0.30368 0.31936 Eigenvalues --- 0.32982 0.33429 0.34193 0.34620 0.34693 Eigenvalues --- 0.34732 0.34965 0.35029 0.35334 0.35524 Eigenvalues --- 0.35552 0.35572 0.35604 0.35651 0.35718 Eigenvalues --- 0.35967 0.36074 0.36077 0.36333 0.37054 Eigenvalues --- 0.38281 0.40633 0.41895 0.42697 0.42940 Eigenvalues --- 0.43554 0.44108 0.45938 0.46123 0.46668 Eigenvalues --- 0.47268 0.47371 0.47484 0.47897 0.48462 Eigenvalues --- 0.48681 0.49081 0.50697 0.51745 0.52084 Eigenvalues --- 0.52952 0.53605 0.54868 0.57564 0.60118 Eigenvalues --- 0.64778 0.67235 1.30926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-4.85608674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33439802D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 -0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 0.00000 0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.677245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978055 7.926413 6.673589 2 9 0 -1.989415 10.819164 2.821707 3 9 0 2.367575 9.376285 -0.054891 4 8 0 1.084482 8.418440 4.469834 5 7 0 1.125873 11.197408 5.089305 6 7 0 2.143101 10.918410 5.935855 7 7 0 2.702427 12.622706 4.566925 8 7 0 -0.492322 7.381531 6.489978 9 7 0 3.769271 4.254730 11.990182 10 6 0 3.060287 11.796367 5.583933 11 6 0 1.480549 12.212792 4.284068 12 6 0 -0.101832 10.427945 5.115858 13 6 0 -0.055092 9.191358 4.179645 14 6 0 -1.351172 8.339219 4.373844 15 6 0 -1.368880 7.117870 3.443961 16 6 0 -1.478312 7.879553 5.803319 17 6 0 -2.193845 7.228691 8.034136 18 6 0 -0.874523 7.012765 7.765488 19 6 0 2.985382 4.722548 11.278678 20 6 0 0.121030 6.429869 8.682282 21 6 0 -0.114490 6.371358 10.060185 22 6 0 0.818187 5.810049 10.914168 23 6 0 2.013892 5.301905 10.397291 24 6 0 2.264450 5.361989 9.023826 25 6 0 1.322525 5.922474 8.178019 26 6 0 0.069755 9.649392 2.729936 27 6 0 1.178923 9.295019 1.966152 28 6 0 1.283339 9.734475 0.658319 29 6 0 0.320493 10.524936 0.057867 30 6 0 -0.791305 10.885718 0.808376 31 6 0 -0.893041 10.445739 2.114683 32 1 0 4.018740 11.847721 6.081343 33 1 0 0.825712 12.618019 3.526316 34 1 0 0.912956 7.973627 5.322936 35 1 0 -2.207703 8.974699 4.140636 36 1 0 -2.744111 7.002902 8.934746 37 1 0 -1.027602 6.782097 10.475282 38 1 0 0.628828 5.770794 11.980413 39 1 0 3.191755 4.967848 8.624693 40 1 0 1.511323 5.963703 7.112579 41 1 0 1.953981 8.677620 2.398861 42 1 0 0.440839 10.847481 -0.969072 43 1 0 -1.579812 11.502653 0.394567 44 1 0 -0.929715 11.081080 4.841287 45 1 0 -0.240085 10.104671 6.146835 46 1 0 -0.486705 6.499197 3.616868 47 1 0 -2.259820 6.513974 3.627447 48 1 0 -1.377199 7.427804 2.397706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917561 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647884 4.234222 4.799681 0.000000 5 N 5.481933 3.871703 5.596523 2.847476 0.000000 6 N 5.976834 5.175467 6.190120 3.085408 1.352495 7 N 7.665577 5.320895 5.657964 4.505887 2.188579 8 N 2.551367 5.245457 7.415752 2.764502 4.375084 9 N 9.342046 12.661563 13.163543 9.005565 10.139549 10 C 7.254341 5.838176 6.175191 4.068834 2.084555 11 C 6.630385 4.015140 5.259197 3.819487 1.343580 12 C 4.117869 2.996523 5.825857 2.421321 1.449150 13 C 4.045188 2.869731 4.882091 1.407210 2.499279 14 C 2.847101 2.994430 5.875226 2.438831 3.849270 15 C 3.697794 3.804188 5.594953 2.960217 5.057033 16 C 1.734587 4.218122 7.165869 2.938791 4.277822 17 C 1.718397 6.332670 9.531583 4.986700 5.953425 18 C 2.540047 6.338188 8.789526 4.083498 5.354884 19 C 8.187440 11.551523 12.267385 7.977054 9.148220 20 C 3.984823 7.620120 9.490339 4.756824 6.053811 21 C 4.699705 8.700223 10.839972 6.072898 7.038388 22 C 6.072311 9.922791 11.637823 6.957303 7.940236 23 C 6.758220 10.190981 11.223804 6.761016 7.982497 24 C 6.291561 9.292061 9.927150 5.610085 7.129441 25 C 4.977355 7.977254 8.988979 4.476286 6.115861 26 C 5.273537 2.370014 3.620750 2.360542 3.013031 27 C 6.427558 3.618475 2.346085 2.654380 3.657319 28 C 7.590259 4.070346 1.346305 4.037219 4.668897 29 C 7.835848 3.614009 2.350033 4.948379 5.139671 30 C 6.923878 2.343800 3.605848 4.797115 4.700965 31 C 5.610517 1.356969 4.059853 3.683378 3.672791 32 H 8.042546 6.912386 6.818190 4.792369 3.126616 33 H 6.810663 3.414277 5.070624 4.312035 2.133346 34 H 4.119036 4.772523 5.744945 0.977272 3.239241 35 H 2.847489 2.277998 6.220682 3.355037 4.117418 36 H 2.453657 7.245872 10.610177 6.049571 6.881720 37 H 4.423415 8.706331 11.364048 6.572969 7.289800 38 H 6.768950 10.780683 12.683507 7.976619 8.785361 39 H 7.115227 9.734324 9.769789 5.797416 7.454814 40 H 4.919293 7.364933 7.984454 3.632083 5.624400 41 H 6.569824 4.507258 2.584588 2.261003 3.778039 42 H 8.867454 4.502992 2.590841 5.991345 6.107016 43 H 7.360074 2.554592 4.506142 5.763561 5.427197 44 H 4.183892 2.295706 6.144184 3.359258 2.073761 45 H 3.538186 3.824543 6.766967 2.722165 2.044085 46 H 4.193722 4.642470 5.468671 2.622913 5.180894 47 H 3.433632 4.388279 6.570024 3.939666 5.961082 48 H 4.592877 3.472162 4.882125 3.366741 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445450 6.432299 0.000000 9 N 9.148986 11.236811 7.628257 0.000000 10 C 1.317531 1.358383 5.738705 9.920634 0.000000 11 C 2.200636 1.319478 5.665629 11.311640 2.087733 12 C 2.439810 3.603078 3.364718 10.017502 3.477164 13 C 3.301369 4.419055 2.967201 10.000027 4.296939 14 C 4.615414 5.900610 2.476452 10.045426 5.733860 15 C 5.743488 6.938286 3.180580 10.374780 6.788618 16 C 4.729361 6.442418 1.300655 8.885592 5.999037 17 C 6.068436 8.067864 2.302816 7.749419 7.380587 18 C 5.263809 7.382196 1.381663 6.857085 6.566945 19 C 8.224591 10.370159 6.488163 1.157399 9.081555 20 C 5.637255 7.870896 2.467399 5.383595 6.858448 21 C 6.540833 8.785799 3.729555 4.825827 7.716655 22 C 7.254954 9.500008 4.874469 3.505100 8.323126 23 C 7.173998 9.384103 5.086556 2.591376 8.151159 24 C 6.357995 8.530756 4.254260 3.505678 7.339444 25 C 5.537149 7.735453 2.876108 4.827062 6.652196 26 C 4.023318 4.375623 4.426855 11.337590 4.658120 27 C 4.395859 4.489831 5.188400 11.515016 4.783786 28 C 5.476612 5.062893 6.534337 12.830377 5.627665 29 C 6.166641 5.514150 7.205118 13.913651 6.297651 30 C 5.907864 5.417562 6.682015 13.776852 6.202418 31 C 4.903359 4.866216 5.356599 12.553534 5.430349 32 H 2.098286 2.150987 6.361095 9.624455 1.081058 33 H 3.229561 2.145914 6.159652 12.257495 3.146780 34 H 3.249719 5.038620 1.920254 8.151129 4.392321 35 H 5.092182 6.131806 3.316643 10.936987 6.147896 36 H 6.943299 8.962412 3.345266 7.701447 8.239921 37 H 6.911501 9.106839 4.065525 5.629609 8.110428 38 H 8.082553 10.305742 5.830637 3.487253 9.117811 39 H 6.613525 8.677659 4.894415 3.488349 7.476107 40 H 5.131563 7.227821 2.532283 5.640029 6.225433 41 H 4.191328 4.563373 4.939786 10.716841 4.592948 42 H 7.112014 6.238066 8.277743 14.915934 7.120658 43 H 6.701290 6.082816 7.437763 14.683438 6.967518 44 H 3.265997 3.955292 4.073839 10.944690 4.121077 45 H 2.527105 4.182701 2.756241 9.189203 3.751153 46 H 5.641189 6.969255 3.005545 9.657295 6.671619 47 H 6.641801 7.926104 3.474304 10.554121 7.748229 48 H 6.090595 6.952400 4.187103 11.338877 6.994831 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390894 1.551717 0.000000 14 C 4.799090 2.544447 1.563226 0.000000 15 C 5.897733 3.918833 2.562542 1.535151 0.000000 16 C 5.462595 2.976845 2.526402 1.506936 2.481674 17 C 7.239161 4.809168 4.825290 3.916773 4.665035 18 C 6.686325 4.391019 4.275044 3.672863 4.350981 19 C 10.358226 8.947781 8.922500 8.919795 9.277928 20 C 7.391534 5.362244 5.284939 4.937168 5.489370 21 C 8.368394 6.395500 6.522014 6.142990 6.775337 22 C 9.240783 7.469391 7.586150 7.340208 7.892886 23 C 9.242095 7.658075 7.620214 7.538624 7.942901 24 C 8.367395 6.821687 6.596243 6.599920 6.886153 25 C 7.399724 5.630709 5.345130 5.240329 5.575297 26 C 3.313108 2.515593 1.525464 2.537325 2.998018 27 C 3.738598 3.583923 2.536354 3.621037 3.662676 28 C 4.396249 4.719030 3.806062 4.763665 4.651955 29 C 4.696314 5.076519 4.348397 5.118543 5.091927 30 C 4.359230 4.386266 3.844259 4.417089 4.634284 31 C 3.669147 3.103768 2.557283 3.122678 3.614985 32 H 3.131435 4.463971 5.221956 6.637853 7.638961 33 H 1.080374 2.860665 3.597869 4.874962 5.922386 34 H 4.401355 2.663897 1.930569 2.482077 3.077278 35 H 4.910094 2.738188 2.163838 1.091726 2.153322 36 H 8.162078 5.770309 5.884823 4.952560 5.661554 37 H 8.608972 6.547724 6.810680 6.305305 7.047602 38 H 10.072661 8.327367 8.545173 8.269044 8.869975 39 H 8.617335 7.278207 6.938191 7.076301 7.229244 40 H 6.859485 5.149623 4.633952 4.619266 4.804833 41 H 4.034301 3.830414 2.733403 3.865114 3.816603 42 H 5.526351 6.123469 5.431204 6.168422 6.054745 43 H 4.999832 5.062609 4.689741 5.088638 5.345055 44 H 2.720411 1.089663 2.184899 2.813171 4.225212 45 H 3.297674 1.089281 2.176740 2.737669 4.183382 46 H 6.079507 4.222577 2.784014 2.169331 1.091277 47 H 6.848215 4.710780 3.511998 2.171237 1.091848 48 H 5.883978 4.244497 2.834325 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737623 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717581 3.027145 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265721 1.433977 2.792219 24 C 5.542388 4.933605 3.763194 2.452139 2.418940 25 C 4.161015 3.753900 2.487154 3.717392 1.398328 26 C 3.869693 6.254456 5.761966 10.288618 6.767450 27 C 4.877324 7.243321 6.561831 10.530618 7.377982 28 C 6.126865 8.530676 7.910494 11.866270 8.755304 29 C 6.576015 8.989327 8.553995 12.910304 9.549340 30 C 5.870134 8.219037 7.962921 12.723021 9.093148 31 C 4.531433 6.861589 6.611902 11.479367 7.764593 32 H 6.785370 7.984050 7.082173 8.879651 7.163110 33 H 5.739889 7.647419 7.230508 11.273941 8.085404 34 H 2.440857 4.190197 3.175595 7.094740 3.780945 35 H 2.120347 4.267092 4.331986 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597054 2.932770 37 H 4.820248 2.742036 2.723899 4.581619 2.158303 38 H 6.858819 5.066167 4.644152 2.672939 3.401457 39 H 6.184473 5.870678 4.631904 2.673275 3.401496 40 H 3.784515 4.022155 2.686835 4.590174 2.148067 41 H 4.899784 7.145641 6.290697 9.775353 6.920511 42 H 7.639176 10.054599 9.629526 13.928276 10.619143 43 H 6.510895 8.775352 8.659504 13.611564 9.864695 44 H 3.387660 5.160738 5.010508 9.858951 6.122996 45 H 2.569506 3.956052 3.547173 8.105967 4.479182 46 H 2.769338 4.791528 4.198238 8.597395 5.102211 47 H 2.685141 4.464761 4.392178 9.447894 5.588102 48 H 3.436932 5.698763 5.407219 10.257786 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410198 2.784513 2.405881 1.384470 0.000000 26 C 8.031936 9.070963 9.025998 7.925374 6.718702 27 C 8.702532 9.609482 9.366228 8.152168 7.069792 28 C 10.082636 10.990902 10.725155 9.490148 8.430822 29 C 10.839178 11.846398 11.706893 10.527270 9.387416 30 C 10.316661 11.422781 11.445322 10.360639 9.133110 31 C 8.963131 10.092019 10.174030 9.140597 7.882429 32 H 7.931287 8.369781 8.092869 7.334879 6.839165 33 H 9.088245 10.046336 10.106809 9.216428 8.167954 34 H 5.105334 5.995993 5.839456 4.726921 3.539276 35 H 6.797057 8.065467 8.393867 7.543034 6.170822 36 H 2.929227 4.246290 5.260326 5.271263 4.275218 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263976 9.056680 8.681816 7.414847 6.433368 42 H 11.915895 12.912378 12.744494 11.544444 10.426041 43 H 11.040902 12.199104 12.305221 11.267218 10.007201 44 H 7.076932 8.229145 8.540075 7.772022 6.543514 45 H 5.409964 6.503167 6.798040 6.086280 4.904918 46 H 6.455324 7.445015 7.325341 6.172300 4.940649 47 H 6.782544 7.941407 8.097193 7.135615 5.821579 48 H 7.837352 8.942425 8.944959 7.838026 6.554886 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626639 5.613880 6.430973 7.190901 7.201817 33 H 3.165191 3.687980 4.092634 4.082448 3.605940 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762625 4.037353 4.989104 5.046188 4.094159 36 H 7.308996 8.318972 9.601098 10.029731 9.215617 37 H 8.331624 9.142692 10.508556 11.151177 10.504505 38 H 10.046263 10.630531 12.013698 12.839160 12.369060 39 H 8.149349 8.192195 9.477652 10.607350 10.582097 40 H 5.905081 6.139532 7.478513 8.484803 8.322938 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739793 3.987827 4.920179 4.975281 4.040011 45 H 3.460993 4.488566 5.708035 6.129144 5.423377 46 H 3.319642 3.649081 4.727905 5.433657 5.217469 47 H 4.007904 4.724305 5.633943 5.957158 5.405168 48 H 2.671986 3.194760 3.927424 4.236654 3.850509 31 32 33 34 35 31 C 0.000000 32 H 6.467267 0.000000 33 H 3.108958 4.161364 0.000000 34 H 4.434619 5.022915 4.980545 0.000000 35 H 2.827858 7.126653 4.780457 3.484033 0.000000 36 H 7.860842 8.794904 8.574630 5.230834 5.211449 37 H 9.129074 8.392426 9.261797 5.633133 6.806459 38 H 11.022877 9.122476 10.880947 7.018205 8.931574 39 H 9.437853 7.381408 9.492982 5.012907 8.081817 40 H 7.130818 6.478600 7.590208 2.756929 5.632911 41 H 3.363411 5.279531 4.250986 3.182696 4.521244 42 H 3.383811 7.969330 4.846797 6.933346 6.052371 43 H 2.132492 7.987633 4.103466 6.554138 4.562656 44 H 2.799887 5.158748 2.678218 3.644679 2.561446 45 H 4.098893 4.602184 3.784172 2.559230 3.028727 46 H 4.242271 7.414808 6.258643 2.653989 3.060111 47 H 4.428918 8.595975 6.840329 3.882239 2.514209 48 H 3.069600 7.888029 5.750209 3.754957 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316983 0.000000 38 H 4.708598 2.455995 0.000000 39 H 6.282681 4.951682 4.298159 0.000000 40 H 4.744359 4.292282 4.950941 2.470237 0.000000 41 H 8.221590 8.815408 10.100089 7.352243 5.457144 42 H 11.091001 12.233434 13.910329 11.583520 9.503173 43 H 9.723065 11.144927 13.113509 11.541512 9.239413 44 H 6.056400 7.087506 9.033013 8.286874 6.107780 45 H 4.864521 5.513179 7.319025 6.656144 4.598663 46 H 5.799088 6.885524 8.468994 6.399563 4.061879 47 H 5.351730 6.962981 8.869535 7.555306 5.164346 48 H 6.691926 8.110881 9.929657 8.105682 5.719892 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478589 5.974383 4.513719 0.000000 45 H 4.571401 7.186901 6.069415 1.770147 0.000000 46 H 3.490847 6.387390 6.050841 4.763308 4.411461 47 H 4.893558 6.870285 5.983380 4.909281 4.829053 48 H 3.557921 5.131729 4.545109 4.417890 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724516 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4531728168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000003 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 484. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2838 2415. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1509. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3124 1509. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000053 0.000000698 0.000000170 2 9 0.000000340 0.000001090 0.000000633 3 9 -0.000000386 0.000000425 -0.000000063 4 8 -0.000000164 0.000000000 -0.000000028 5 7 0.000000613 -0.000000193 0.000000370 6 7 0.000000688 -0.000000423 0.000000226 7 7 0.000001106 -0.000000473 0.000000533 8 7 -0.000000139 -0.000000069 0.000000009 9 7 -0.000000500 -0.000002080 -0.000001146 10 6 0.000000965 -0.000000873 0.000000292 11 6 0.000000928 -0.000000118 0.000000524 12 6 0.000000390 0.000000059 0.000000381 13 6 0.000000135 0.000000559 0.000000079 14 6 -0.000000170 0.000000513 0.000000200 15 6 -0.000000544 0.000000840 -0.000000069 16 6 -0.000000406 0.000000604 0.000000055 17 6 -0.000000050 0.000000253 0.000000054 18 6 -0.000000110 -0.000000053 -0.000000239 19 6 -0.000000374 -0.000001792 -0.000000901 20 6 -0.000000232 -0.000000518 -0.000000340 21 6 -0.000000074 -0.000000674 -0.000000366 22 6 -0.000000086 -0.000001122 -0.000000531 23 6 -0.000000468 -0.000001270 -0.000000763 24 6 -0.000000518 -0.000001147 -0.000000787 25 6 -0.000000428 -0.000000791 -0.000000539 26 6 0.000000011 0.000000503 0.000000227 27 6 -0.000000227 0.000000396 0.000000092 28 6 -0.000000121 0.000000541 0.000000141 29 6 -0.000000031 0.000000974 0.000000320 30 6 0.000000142 0.000001136 0.000000537 31 6 0.000000224 0.000000889 0.000000556 32 1 0.000000977 -0.000001100 0.000000174 33 1 0.000000892 0.000000209 0.000000622 34 1 -0.000000140 -0.000000161 -0.000000165 35 1 -0.000000057 0.000000927 0.000000342 36 1 -0.000000034 0.000000220 0.000000071 37 1 0.000000033 -0.000000472 -0.000000152 38 1 -0.000000050 -0.000001217 -0.000000524 39 1 -0.000000638 -0.000001367 -0.000000929 40 1 -0.000000540 -0.000000615 -0.000000585 41 1 -0.000000287 0.000000106 -0.000000155 42 1 -0.000000056 0.000001106 0.000000394 43 1 0.000000267 0.000001425 0.000000708 44 1 0.000000665 0.000000464 0.000000619 45 1 0.000000576 0.000000019 0.000000312 46 1 -0.000000788 0.000000548 -0.000000287 47 1 -0.000000763 0.000001020 -0.000000077 48 1 -0.000000624 0.000001001 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000037 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 98 106 DE= 2.05D-11 DEPred=-1.68D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 Eigenvalues --- 0.00234 0.00281 0.00304 0.00414 0.00464 Eigenvalues --- 0.00852 0.01028 0.01339 0.01561 0.01660 Eigenvalues --- 0.01839 0.01969 0.02093 0.02126 0.02128 Eigenvalues --- 0.02177 0.02191 0.02216 0.02232 0.02238 Eigenvalues --- 0.02238 0.02247 0.02264 0.02265 0.02284 Eigenvalues --- 0.02294 0.02303 0.02315 0.02349 0.02512 Eigenvalues --- 0.02543 0.02796 0.03212 0.03501 0.04394 Eigenvalues --- 0.04741 0.04975 0.05190 0.05517 0.05540 Eigenvalues --- 0.05630 0.06005 0.06760 0.07043 0.07228 Eigenvalues --- 0.07320 0.08539 0.08565 0.09567 0.12752 Eigenvalues --- 0.15092 0.15531 0.15782 0.15959 0.15982 Eigenvalues --- 0.15993 0.16001 0.16002 0.16004 0.16016 Eigenvalues --- 0.16036 0.16122 0.16329 0.17223 0.17510 Eigenvalues --- 0.18842 0.19488 0.21370 0.22003 0.22061 Eigenvalues --- 0.22662 0.23073 0.23290 0.23463 0.23810 Eigenvalues --- 0.24105 0.24625 0.24871 0.24944 0.25004 Eigenvalues --- 0.25192 0.25562 0.25794 0.26261 0.26874 Eigenvalues --- 0.28387 0.29393 0.29890 0.30350 0.31794 Eigenvalues --- 0.32964 0.33401 0.34171 0.34621 0.34673 Eigenvalues --- 0.34733 0.34975 0.35016 0.35335 0.35524 Eigenvalues --- 0.35551 0.35572 0.35604 0.35649 0.35714 Eigenvalues --- 0.35968 0.36063 0.36074 0.36324 0.37064 Eigenvalues --- 0.38172 0.40704 0.41877 0.42704 0.42907 Eigenvalues --- 0.43663 0.44101 0.45995 0.46137 0.46731 Eigenvalues --- 0.47255 0.47376 0.47590 0.47896 0.48458 Eigenvalues --- 0.48670 0.49066 0.50824 0.51643 0.52064 Eigenvalues --- 0.52944 0.53537 0.54857 0.57359 0.60119 Eigenvalues --- 0.64769 0.67200 1.30987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.63104357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33571174D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 -0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 -0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 -0.00000 0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 -0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 -0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 -0.00000 0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01492 D103 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D105 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D106 3.12677 0.00000 0.00000 -0.00000 -0.00000 3.12677 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D110 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 D111 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D112 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D116 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D121 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.169981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978047 7.926433 6.673595 2 9 0 -1.989422 10.819152 2.821699 3 9 0 2.367585 9.376295 -0.054883 4 8 0 1.084485 8.418453 4.469842 5 7 0 1.125859 11.197418 5.089308 6 7 0 2.143077 10.918434 5.935875 7 7 0 2.702417 12.622712 4.566930 8 7 0 -0.492321 7.381526 6.489975 9 7 0 3.769267 4.254701 11.990168 10 6 0 3.060266 11.796387 5.583953 11 6 0 1.480544 12.212792 4.284063 12 6 0 -0.101843 10.427951 5.115856 13 6 0 -0.055093 9.191362 4.179646 14 6 0 -1.351168 8.339215 4.373842 15 6 0 -1.368863 7.117862 3.443964 16 6 0 -1.478310 7.879555 5.803319 17 6 0 -2.193837 7.228711 8.034143 18 6 0 -0.874519 7.012771 7.765489 19 6 0 2.985379 4.722525 11.278667 20 6 0 0.121032 6.429868 8.682280 21 6 0 -0.114469 6.371391 10.060187 22 6 0 0.818206 5.810075 10.914168 23 6 0 2.013891 5.301890 10.397283 24 6 0 2.264431 5.361941 9.023813 25 6 0 1.322507 5.922434 8.178008 26 6 0 0.069755 9.649394 2.729937 27 6 0 1.178928 9.295026 1.966157 28 6 0 1.283345 9.734479 0.658324 29 6 0 0.320497 10.524933 0.057866 30 6 0 -0.791307 10.885710 0.808371 31 6 0 -0.893044 10.445733 2.114679 32 1 0 4.018712 11.847751 6.081375 33 1 0 0.825715 12.618007 3.526296 34 1 0 0.912957 7.973634 5.322940 35 1 0 -2.207703 8.974688 4.140628 36 1 0 -2.744101 7.002930 8.934756 37 1 0 -1.027564 6.782162 10.475289 38 1 0 0.628863 5.770846 11.980416 39 1 0 3.191719 4.967768 8.624674 40 1 0 1.511290 5.963638 7.112565 41 1 0 1.953989 8.677633 2.398870 42 1 0 0.440843 10.847476 -0.969073 43 1 0 -1.579816 11.502638 0.394558 44 1 0 -0.929728 11.081082 4.841281 45 1 0 -0.240098 10.104678 6.146833 46 1 0 -0.486685 6.499195 3.616879 47 1 0 -2.259801 6.513961 3.627447 48 1 0 -1.377177 7.427791 2.397708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917551 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647879 4.234222 4.799682 0.000000 5 N 5.481912 3.871707 5.596523 2.847472 0.000000 6 N 5.976807 5.175471 6.190135 3.085412 1.352495 7 N 7.665556 5.320904 5.657959 4.505876 2.188579 8 N 2.551367 5.245459 7.415749 2.764503 4.375089 9 N 9.342045 12.661570 13.163536 9.005564 10.139566 10 C 7.254316 5.838184 6.175203 4.068832 2.084555 11 C 6.630368 4.015147 5.259184 3.819474 1.343580 12 C 4.117850 2.996523 5.825856 2.421319 1.449150 13 C 4.045181 2.869730 4.882091 1.407210 2.499278 14 C 2.847102 2.994429 5.875225 2.438832 3.849270 15 C 3.697807 3.804190 5.594953 2.960216 5.057032 16 C 1.734586 4.218119 7.165869 2.938791 4.277818 17 C 1.718398 6.332663 9.531581 4.986695 5.953408 18 C 2.540047 6.338186 8.789522 4.083495 5.354879 19 C 8.187439 11.551529 12.267379 7.977053 9.148236 20 C 3.984823 7.620121 9.490334 4.756821 6.053813 21 C 4.699706 8.700215 10.839958 6.072883 7.038366 22 C 6.072311 9.922786 11.637808 6.957290 7.940221 23 C 6.758219 10.190985 11.223798 6.761015 7.982509 24 C 6.291559 9.292074 9.927154 5.610097 7.129479 25 C 4.977353 7.977266 8.988985 4.476300 6.115897 26 C 5.273532 2.370014 3.620750 2.360542 3.013032 27 C 6.427555 3.618475 2.346085 2.654381 3.657319 28 C 7.590256 4.070346 1.346305 4.037220 4.668899 29 C 7.835845 3.614009 2.350033 4.948380 5.139674 30 C 6.923872 2.343800 3.605848 4.797116 4.700969 31 C 5.610510 1.356969 4.059853 3.683378 3.672794 32 H 8.042518 6.912394 6.818210 4.792370 3.126617 33 H 6.810651 3.414284 5.070592 4.312017 2.133346 34 H 4.119030 4.772524 5.744944 0.977273 3.239243 35 H 2.847489 2.277997 6.220680 3.355038 4.117421 36 H 2.453658 7.245865 10.610175 6.049565 6.881700 37 H 4.423417 8.706314 11.364026 6.572944 7.289754 38 H 6.768951 10.780673 12.683487 7.976600 8.785332 39 H 7.115225 9.734343 9.769801 5.797439 7.454873 40 H 4.919289 7.364953 7.984471 3.632116 5.624462 41 H 6.569822 4.507258 2.584588 2.261003 3.778038 42 H 8.867451 4.502992 2.590841 5.991346 6.107019 43 H 7.360068 2.554592 4.506142 5.763561 5.427201 44 H 4.183874 2.295707 6.144184 3.359257 2.073762 45 H 3.538163 3.824543 6.766967 2.722163 2.044084 46 H 4.193734 4.642473 5.468675 2.622913 5.180892 47 H 3.433653 4.388280 6.570024 3.939666 5.961082 48 H 4.592890 3.472166 4.882123 3.366739 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445455 6.432300 0.000000 9 N 9.149005 11.236826 7.628256 0.000000 10 C 1.317531 1.358383 5.738706 9.920650 0.000000 11 C 2.200636 1.319478 5.665632 11.311655 2.087734 12 C 2.439810 3.603078 3.364726 10.017518 3.477164 13 C 3.301373 4.419051 2.967203 10.000030 4.296940 14 C 4.615416 5.900609 2.476450 10.045423 5.733861 15 C 5.743491 6.938282 3.180570 10.374761 6.788618 16 C 4.729356 6.442413 1.300655 8.885591 5.999031 17 C 6.068411 8.067845 2.302816 7.749418 7.380562 18 C 5.263799 7.382188 1.381662 6.857085 6.566934 19 C 8.224608 10.370170 6.488162 1.157399 9.081569 20 C 5.637253 7.870894 2.467398 5.383595 6.858444 21 C 6.540800 8.785769 3.729552 4.825827 7.716618 22 C 7.254930 9.499985 4.874466 3.505100 8.323098 23 C 7.174010 9.384110 5.086555 2.591377 8.151168 24 C 6.358042 8.530793 4.254261 3.505678 7.339488 25 C 5.537193 7.735488 2.876110 4.827062 6.652237 26 C 4.023327 4.375623 4.426855 11.337591 4.658127 27 C 4.395873 4.489826 5.188399 11.515013 4.783795 28 C 5.476626 5.062890 6.534335 12.830373 5.627676 29 C 6.166655 5.514153 7.205117 13.913650 6.297664 30 C 5.907874 5.417569 6.682015 13.776854 6.202430 31 C 4.903367 4.866221 5.356599 12.553537 5.430358 32 H 2.098287 2.150987 6.361096 9.624472 1.081058 33 H 3.229561 2.145914 6.159655 12.257508 3.146781 34 H 3.249727 5.038615 1.920253 8.151129 4.392324 35 H 5.092184 6.131809 3.316644 10.936988 6.147899 36 H 6.943268 8.962389 3.345265 7.701445 8.239890 37 H 6.911439 9.106783 4.065520 5.629610 8.110362 38 H 8.082511 10.305701 5.830633 3.487252 9.117763 39 H 6.613600 8.677723 4.894417 3.488348 7.476182 40 H 5.131642 7.227884 2.532288 5.640030 6.225507 41 H 4.191342 4.563363 4.939784 10.716836 4.592955 42 H 7.112028 6.238069 8.277741 14.915932 7.120672 43 H 6.701300 6.082826 7.437763 14.683441 6.967530 44 H 3.265995 3.955296 4.073847 10.944707 4.121077 45 H 2.527098 4.182701 2.756251 9.189222 3.751149 46 H 5.641193 6.969249 3.005532 9.657269 6.671618 47 H 6.641803 7.926101 3.474294 10.554099 7.748229 48 H 6.090599 6.952396 4.187094 11.338857 6.994833 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390888 1.551717 0.000000 14 C 4.799089 2.544448 1.563227 0.000000 15 C 5.897729 3.918833 2.562542 1.535151 0.000000 16 C 5.462592 2.976842 2.526400 1.506936 2.481674 17 C 7.239146 4.809155 4.825284 3.916773 4.665041 18 C 6.686320 4.391017 4.275042 3.672861 4.350976 19 C 10.358239 8.947796 8.922503 8.919791 9.277910 20 C 7.391535 5.362249 5.284939 4.937166 5.489360 21 C 8.368372 6.395486 6.522003 6.142985 6.775332 22 C 9.240767 7.469383 7.586141 7.340203 7.892878 23 C 9.242104 7.658087 7.620216 7.538620 7.942884 24 C 8.367429 6.821717 6.596257 6.599919 6.886130 25 C 7.399757 5.630740 5.345145 5.240329 5.575275 26 C 3.313102 2.515593 1.525463 2.537325 2.998018 27 C 3.738586 3.583922 2.536354 3.621037 3.662676 28 C 4.396238 4.719030 3.806062 4.763665 4.651956 29 C 4.696309 5.076519 4.348396 5.118542 5.091928 30 C 4.359230 4.386266 3.844258 4.417088 4.634286 31 C 3.669147 3.103768 2.557283 3.122677 3.614987 32 H 3.131435 4.463971 5.221960 6.637854 7.638963 33 H 1.080375 2.860667 3.597858 4.874958 5.922377 34 H 4.401350 2.663901 1.930570 2.482075 3.077271 35 H 4.910097 2.738190 2.163839 1.091726 2.153322 36 H 8.162061 5.770293 5.884817 4.952560 5.661562 37 H 8.608928 6.547691 6.810658 6.305298 7.047603 38 H 10.072631 8.327349 8.545159 8.269039 8.869970 39 H 8.617390 7.278252 6.938214 7.076302 7.229216 40 H 6.859541 5.149673 4.633980 4.619267 4.804804 41 H 4.034285 3.830414 2.733403 3.865114 3.816603 42 H 5.526346 6.123469 5.431204 6.168421 6.054747 43 H 4.999837 5.062609 4.689741 5.088637 5.345058 44 H 2.720417 1.089663 2.184900 2.813173 4.225215 45 H 3.297676 1.089281 2.176740 2.737669 4.183381 46 H 6.079500 4.222577 2.784015 2.169331 1.091277 47 H 6.848211 4.710781 3.511999 2.171237 1.091848 48 H 5.883973 4.244498 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605466 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717578 3.027148 2.500937 3.716518 1.399110 22 C 5.973065 4.402213 3.771734 2.451992 2.418991 23 C 6.320153 5.196349 4.265720 1.433977 2.792218 24 C 5.542388 4.933602 3.763193 2.452139 2.418940 25 C 4.161016 3.753896 2.487154 3.717392 1.398328 26 C 3.869692 6.254451 5.761963 10.288619 6.767449 27 C 4.877324 7.243318 6.561828 10.530615 7.377979 28 C 6.126864 8.530673 7.910491 11.866267 8.755301 29 C 6.576014 8.989324 8.553993 12.910302 9.549338 30 C 5.870132 8.219033 7.962918 12.723022 9.093147 31 C 4.531431 6.861584 6.611900 11.479370 7.764592 32 H 6.785363 7.984021 7.082159 8.879665 7.163104 33 H 5.739887 7.647411 7.230507 11.273954 8.085407 34 H 2.440855 4.190191 3.175590 7.094739 3.780942 35 H 2.120347 4.267093 4.331987 9.797988 5.703132 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820244 2.742042 2.723898 4.581619 2.158302 38 H 6.858816 5.066170 4.644152 2.672938 3.401456 39 H 6.184474 5.870674 4.631904 2.673275 3.401496 40 H 3.784517 4.022149 2.686833 4.590175 2.148067 41 H 4.899784 7.145638 6.290693 9.775348 6.920507 42 H 7.639175 10.054595 9.629523 13.928274 10.619141 43 H 6.510893 8.775347 8.659502 13.611567 9.864695 44 H 3.387659 5.160727 5.010508 9.858967 6.123002 45 H 2.569503 3.956036 3.547171 8.105984 4.479188 46 H 2.769338 4.791532 4.198230 8.597370 5.102197 47 H 2.685143 4.464772 4.392175 9.447874 5.588092 48 H 3.436932 5.698768 5.407215 10.257767 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031924 9.070953 9.025998 7.925385 6.718713 27 C 8.702519 9.609469 9.366225 8.152176 7.069801 28 C 10.082623 10.990889 10.725151 9.490154 8.430829 29 C 10.839166 11.846387 11.706891 10.527277 9.387424 30 C 10.316651 11.422772 11.445322 10.360648 9.133120 31 C 8.963121 10.092012 10.174031 9.140608 7.882440 32 H 7.931245 8.369746 8.092877 7.334928 6.839208 33 H 9.088228 10.046325 10.106819 9.216457 8.167982 34 H 5.105321 5.995982 5.839455 4.726932 3.539290 35 H 6.797055 8.065466 8.393868 7.543037 6.170825 36 H 2.929232 4.246293 5.260324 5.271258 4.275212 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263961 9.056666 8.681811 7.414854 6.433377 42 H 11.915883 12.912367 12.744491 11.544450 10.426048 43 H 11.040893 12.199097 12.305223 11.267228 10.007210 44 H 7.076921 8.229140 8.540088 7.772052 6.543543 45 H 5.409949 6.503161 6.798055 6.086314 4.904953 46 H 6.455315 7.445002 7.325319 6.172270 4.940620 47 H 6.782545 7.941403 8.097175 7.135586 5.821550 48 H 7.837346 8.942416 8.944942 7.838004 6.554866 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626648 5.613894 6.430991 7.190919 7.201832 33 H 3.165174 3.687953 4.092606 4.082427 3.605930 34 H 3.200441 3.617293 4.999640 5.880572 5.636136 35 H 2.762624 4.037352 4.989102 5.046186 4.094157 36 H 7.308990 8.318968 9.601095 10.029728 9.215613 37 H 8.331603 9.142670 10.508534 11.151157 10.504486 38 H 10.046248 10.630513 12.013680 12.839144 12.369046 39 H 8.149368 8.192212 9.477667 10.607365 10.582113 40 H 5.905103 6.139554 7.478531 8.484820 8.322956 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739794 3.987827 4.920179 4.975281 4.040011 45 H 3.460993 4.488566 5.708035 6.129144 5.423377 46 H 3.319645 3.649085 4.727909 5.433662 5.217473 47 H 4.007904 4.724305 5.633943 5.957158 5.405169 48 H 2.671986 3.194758 3.927423 4.236655 3.850511 31 32 33 34 35 31 C 0.000000 32 H 6.467278 0.000000 33 H 3.108950 4.161364 0.000000 34 H 4.434619 5.022919 4.980536 0.000000 35 H 2.827856 7.126656 4.780460 3.484033 0.000000 36 H 7.860836 8.794868 8.574620 5.230827 5.211451 37 H 9.129055 8.392352 9.261762 5.633110 6.806455 38 H 11.022864 9.122419 10.880924 7.018189 8.931572 39 H 9.437871 7.381493 9.493028 5.012927 8.081821 40 H 7.130838 6.478680 7.590254 2.756963 5.632915 41 H 3.363411 5.279543 4.250957 3.182695 4.521243 42 H 3.383811 7.969349 4.846777 6.933346 6.052369 43 H 2.132492 7.987648 4.103464 6.554138 4.562654 44 H 2.799887 5.158747 2.678228 3.644683 2.561450 45 H 4.098893 4.602179 3.784177 2.559234 3.028730 46 H 4.242274 7.414809 6.258631 2.653980 3.060111 47 H 4.428918 8.595976 6.840323 3.882233 2.514209 48 H 3.069603 7.888033 5.750199 3.754948 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.708605 2.455996 0.000000 39 H 6.282674 4.951682 4.298159 0.000000 40 H 4.744350 4.292281 4.950942 2.470238 0.000000 41 H 8.221587 8.815385 10.100069 7.352259 5.457167 42 H 11.090998 12.233414 13.910312 11.583534 9.503189 43 H 9.723061 11.144910 13.113497 11.541529 9.239430 44 H 6.056386 7.087477 9.032998 8.286917 6.107825 45 H 4.864502 5.513143 7.319008 6.656193 4.598717 46 H 5.799094 6.885522 8.468984 6.399526 4.061840 47 H 5.351745 6.962994 8.869537 7.555267 5.164303 48 H 6.691934 8.110880 9.929650 8.105654 5.719865 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478589 5.974382 4.513720 0.000000 45 H 4.571400 7.186901 6.069416 1.770147 0.000000 46 H 3.490849 6.387395 6.050845 4.763311 4.411460 47 H 4.893557 6.870285 5.983381 4.909285 4.829053 48 H 3.557917 5.131730 4.545113 4.417894 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724515 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4534411467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000000 0.000011 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2838 2415. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3097 756. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000164 0.000000659 0.000000343 2 9 0.000000374 0.000001117 0.000000660 3 9 -0.000000350 0.000000392 -0.000000056 4 8 -0.000000044 -0.000000031 -0.000000173 5 7 0.000000740 0.000000034 0.000000391 6 7 0.000000748 -0.000000805 0.000000243 7 7 0.000000878 -0.000000444 0.000000468 8 7 -0.000000217 0.000000178 -0.000000240 9 7 -0.000000312 -0.000002176 -0.000000959 10 6 0.000000910 -0.000000725 0.000000192 11 6 0.000000896 -0.000000175 0.000000494 12 6 0.000000624 0.000000346 0.000000382 13 6 -0.000000070 0.000000103 0.000000300 14 6 -0.000000193 0.000000791 0.000000046 15 6 -0.000000654 0.000000793 -0.000000072 16 6 0.000000123 0.000000308 0.000000191 17 6 -0.000000172 0.000000213 0.000000060 18 6 -0.000000236 -0.000000044 -0.000000180 19 6 -0.000000901 -0.000001474 -0.000001411 20 6 -0.000000274 -0.000000507 -0.000000309 21 6 -0.000000149 -0.000000735 -0.000000184 22 6 -0.000000071 -0.000001198 -0.000000585 23 6 -0.000000106 -0.000001460 -0.000000623 24 6 -0.000000438 -0.000001146 -0.000000517 25 6 -0.000000292 -0.000000750 -0.000000603 26 6 0.000000049 0.000000571 0.000000250 27 6 -0.000000061 0.000000333 -0.000000039 28 6 -0.000000231 0.000000639 0.000000029 29 6 -0.000000038 0.000000930 0.000000437 30 6 0.000000193 0.000001127 0.000000507 31 6 0.000000030 0.000001019 0.000000361 32 1 0.000000999 -0.000001171 0.000000207 33 1 0.000000942 0.000000241 0.000000762 34 1 -0.000000215 -0.000000120 -0.000000160 35 1 0.000000016 0.000000916 0.000000360 36 1 -0.000000059 0.000000227 0.000000051 37 1 0.000000044 -0.000000582 -0.000000183 38 1 -0.000000122 -0.000001270 -0.000000544 39 1 -0.000000652 -0.000001247 -0.000000943 40 1 -0.000000501 -0.000000558 -0.000000587 41 1 -0.000000286 0.000000060 -0.000000120 42 1 -0.000000037 0.000001098 0.000000407 43 1 0.000000300 0.000001420 0.000000763 44 1 0.000000609 0.000000443 0.000000593 45 1 0.000000458 0.000000016 0.000000348 46 1 -0.000000721 0.000000553 -0.000000249 47 1 -0.000000731 0.000001063 -0.000000072 48 1 -0.000000634 0.000001025 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002176 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000539 RMS 0.000000117 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 19 98 107 DE= -3.32D-11 DEPred=-1.17D-11 R= 2.84D+00 Trust test= 2.84D+00 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 Eigenvalues --- 0.00166 0.00278 0.00303 0.00457 0.00689 Eigenvalues --- 0.00850 0.01016 0.01268 0.01569 0.01667 Eigenvalues --- 0.01840 0.01937 0.02048 0.02125 0.02131 Eigenvalues --- 0.02177 0.02191 0.02217 0.02223 0.02232 Eigenvalues --- 0.02238 0.02240 0.02261 0.02264 0.02280 Eigenvalues --- 0.02294 0.02304 0.02334 0.02383 0.02522 Eigenvalues --- 0.02527 0.02581 0.03191 0.03504 0.04346 Eigenvalues --- 0.04717 0.05080 0.05189 0.05523 0.05544 Eigenvalues --- 0.05629 0.06012 0.06750 0.07044 0.07423 Eigenvalues --- 0.07898 0.08393 0.08561 0.09605 0.12751 Eigenvalues --- 0.15181 0.15309 0.15838 0.15961 0.15976 Eigenvalues --- 0.15995 0.16000 0.16002 0.16004 0.16017 Eigenvalues --- 0.16037 0.16124 0.16329 0.17274 0.17687 Eigenvalues --- 0.18737 0.19557 0.21352 0.21821 0.22015 Eigenvalues --- 0.22730 0.23058 0.23313 0.23485 0.23828 Eigenvalues --- 0.24084 0.24625 0.24833 0.24957 0.25007 Eigenvalues --- 0.25215 0.25609 0.25765 0.25872 0.26734 Eigenvalues --- 0.28319 0.29438 0.30070 0.30400 0.31556 Eigenvalues --- 0.32879 0.33176 0.34233 0.34624 0.34704 Eigenvalues --- 0.34718 0.34983 0.35013 0.35251 0.35525 Eigenvalues --- 0.35546 0.35570 0.35595 0.35617 0.35736 Eigenvalues --- 0.35923 0.36066 0.36101 0.36379 0.37073 Eigenvalues --- 0.38064 0.40727 0.41770 0.42724 0.43034 Eigenvalues --- 0.43696 0.44211 0.45749 0.46121 0.46730 Eigenvalues --- 0.47227 0.47286 0.47438 0.47887 0.48389 Eigenvalues --- 0.48653 0.48760 0.50572 0.51852 0.52066 Eigenvalues --- 0.52899 0.53713 0.55028 0.57687 0.60233 Eigenvalues --- 0.64948 0.67219 1.31143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-3.15128667D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65774374D-03 Quartic linear search produced a step of -0.20287. Iteration 1 RMS(Cart)= 0.00001495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 -0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 -0.00000 0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 -0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 -0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 -0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 -0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 -0.00000 -0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 -0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 0.00000 -0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 -0.00000 -0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 -0.00000 0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 -0.00000 -0.00000 0.00000 0.00000 2.25997 A6 1.79151 -0.00000 -0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 -0.00000 -0.00000 0.00000 -0.00000 1.78797 A8 1.96045 -0.00000 0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 -0.00000 -0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 0.00000 -0.00000 0.00000 0.00000 1.89735 A17 1.85714 0.00000 0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 0.00000 -0.00000 0.00000 0.00000 1.92679 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 -0.00000 -0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 -0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 0.00000 -0.00000 -0.00000 -0.00000 1.86985 A24 1.91186 0.00000 -0.00000 0.00000 0.00000 1.91186 A25 1.91406 0.00000 -0.00000 0.00000 0.00000 1.91406 A26 1.92793 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 -0.00000 0.00000 -0.00000 -0.00000 1.94765 A28 1.93272 0.00000 0.00000 0.00000 0.00000 1.93272 A29 1.88246 0.00000 -0.00000 0.00000 0.00000 1.88247 A30 1.90809 -0.00000 -0.00000 -0.00000 -0.00000 1.90809 A31 1.90145 0.00000 -0.00000 0.00000 0.00000 1.90145 A32 1.89020 -0.00000 -0.00000 0.00000 0.00000 1.89020 A33 1.92382 -0.00000 -0.00000 -0.00000 -0.00000 1.92382 A34 1.92587 -0.00000 -0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A37 1.89557 0.00000 0.00000 0.00000 0.00000 1.89557 A38 1.88809 0.00000 0.00000 0.00000 0.00000 1.88809 A39 1.98331 0.00000 -0.00000 0.00000 0.00000 1.98331 A40 2.14199 -0.00000 -0.00000 0.00000 0.00000 2.14199 A41 2.15752 0.00000 0.00000 -0.00000 -0.00000 2.15752 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10941 0.00000 -0.00000 -0.00000 -0.00000 2.10941 A44 2.24536 0.00000 0.00000 0.00000 0.00000 2.24536 A45 1.99024 0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08638 0.00000 0.00000 -0.00000 -0.00000 2.08638 A47 2.20649 -0.00000 0.00000 0.00000 0.00000 2.20649 A48 2.11244 -0.00000 -0.00000 -0.00000 -0.00000 2.11244 A49 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A50 2.07672 -0.00000 -0.00000 -0.00000 -0.00000 2.07672 A51 2.10757 -0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09802 0.00000 0.00000 0.00000 0.00000 2.09802 A53 2.07746 0.00000 -0.00000 -0.00000 -0.00000 2.07746 A54 2.08948 0.00000 0.00000 -0.00000 -0.00000 2.08948 A55 2.09928 -0.00000 -0.00000 -0.00000 -0.00000 2.09928 A56 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A57 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A59 2.09558 0.00000 -0.00000 0.00000 0.00000 2.09558 A60 2.08963 0.00000 0.00000 0.00000 0.00000 2.08963 A61 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A62 2.09944 -0.00000 -0.00000 -0.00000 -0.00000 2.09944 A63 2.10734 -0.00000 0.00000 0.00000 0.00000 2.10734 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08384 A65 2.09198 0.00000 -0.00000 -0.00000 -0.00000 2.09198 A66 2.10600 -0.00000 -0.00000 -0.00000 -0.00000 2.10600 A67 2.13522 0.00000 0.00000 -0.00000 0.00000 2.13522 A68 2.04186 -0.00000 -0.00000 0.00000 0.00000 2.04186 A69 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A70 2.09065 -0.00000 -0.00000 -0.00000 -0.00000 2.09064 A71 2.10078 0.00000 0.00000 0.00000 0.00000 2.10079 A72 2.06804 -0.00000 -0.00000 -0.00000 -0.00000 2.06804 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14053 -0.00000 0.00000 -0.00000 -0.00000 2.14053 A75 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 A76 2.09964 -0.00000 -0.00000 -0.00000 -0.00000 2.09964 A77 2.12217 -0.00000 0.00000 0.00000 0.00000 2.12217 A78 2.07931 0.00000 -0.00000 -0.00000 -0.00000 2.07931 A79 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A80 2.08142 -0.00000 -0.00000 -0.00000 -0.00000 2.08142 A81 2.07799 0.00000 -0.00000 -0.00000 -0.00000 2.07799 A82 2.05365 0.00000 -0.00000 0.00000 0.00000 2.05365 A83 2.15154 -0.00000 0.00000 0.00000 0.00000 2.15154 A84 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D2 3.11345 -0.00000 -0.00000 -0.00001 -0.00001 3.11345 D3 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11453 0.00000 -0.00000 0.00000 -0.00000 -3.11453 D5 1.27072 0.00000 -0.00000 0.00001 0.00001 1.27073 D6 -0.83675 -0.00000 -0.00000 0.00001 0.00001 -0.83674 D7 -2.93556 0.00000 -0.00000 0.00001 0.00001 -2.93555 D8 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D9 3.11821 -0.00000 0.00000 -0.00001 -0.00001 3.11820 D10 -0.00151 -0.00000 -0.00000 -0.00000 -0.00000 -0.00151 D11 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13405 D12 -3.11609 0.00000 -0.00000 0.00001 0.00001 -3.11608 D13 0.03455 0.00000 0.00000 0.00001 0.00001 0.03456 D14 -1.55949 0.00000 0.00000 -0.00002 -0.00002 -1.55950 D15 2.58134 0.00000 0.00000 -0.00002 -0.00002 2.58132 D16 0.54170 0.00000 0.00000 -0.00002 -0.00002 0.54168 D17 1.55236 0.00000 0.00000 -0.00003 -0.00003 1.55233 D18 -0.58999 0.00000 0.00000 -0.00003 -0.00003 -0.59002 D19 -2.62964 0.00000 0.00000 -0.00004 -0.00003 -2.62967 D20 -0.00012 0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D23 -3.13513 -0.00000 -0.00000 -0.00000 -0.00000 -3.13513 D24 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D25 3.13347 -0.00000 -0.00000 -0.00000 -0.00000 3.13347 D26 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D27 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12023 D28 0.01302 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-3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00061 -0.00000 -0.00000 0.00000 0.00000 0.00061 D121 3.13817 0.00000 -0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 -0.00000 0.00000 0.00000 -0.00386 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.655963D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978047 7.926438 6.673596 2 9 0 -1.989425 10.819162 2.821704 3 9 0 2.367568 9.376291 -0.054894 4 8 0 1.084487 8.418463 4.469840 5 7 0 1.125862 11.197419 5.089309 6 7 0 2.143072 10.918441 5.935889 7 7 0 2.702437 12.622689 4.566915 8 7 0 -0.492321 7.381528 6.489976 9 7 0 3.769265 4.254706 11.990173 10 6 0 3.060271 11.796380 5.583957 11 6 0 1.480562 12.212774 4.284047 12 6 0 -0.101842 10.427956 5.115858 13 6 0 -0.055094 9.191368 4.179646 14 6 0 -1.351165 8.339217 4.373843 15 6 0 -1.368851 7.117859 3.443970 16 6 0 -1.478309 7.879559 5.803320 17 6 0 -2.193839 7.228710 8.034142 18 6 0 -0.874521 7.012770 7.765489 19 6 0 2.985377 4.722529 11.278670 20 6 0 0.121030 6.429867 8.682280 21 6 0 -0.114480 6.371372 10.060185 22 6 0 0.818193 5.810056 10.914167 23 6 0 2.013888 5.301891 10.397286 24 6 0 2.264438 5.361960 9.023818 25 6 0 1.322514 5.922451 8.178013 26 6 0 0.069751 9.649400 2.729936 27 6 0 1.178919 9.295027 1.966151 28 6 0 1.283332 9.734479 0.658317 29 6 0 0.320484 10.524936 0.057863 30 6 0 -0.791316 10.885716 0.808372 31 6 0 -0.893049 10.445740 2.114681 32 1 0 4.018714 11.847744 6.081385 33 1 0 0.825743 12.617981 3.526268 34 1 0 0.912958 7.973637 5.322934 35 1 0 -2.207703 8.974684 4.140624 36 1 0 -2.744104 7.002928 8.934754 37 1 0 -1.027584 6.782128 10.475286 38 1 0 0.628842 5.770813 11.980414 39 1 0 3.191735 4.967804 8.624682 40 1 0 1.511305 5.963669 7.112571 41 1 0 1.953979 8.677633 2.398862 42 1 0 0.440827 10.847478 -0.969076 43 1 0 -1.579826 11.502647 0.394563 44 1 0 -0.929727 11.081089 4.841287 45 1 0 -0.240095 10.104680 6.146834 46 1 0 -0.486671 6.499197 3.616893 47 1 0 -2.259787 6.513957 3.627449 48 1 0 -1.377159 7.427784 2.397712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917549 0.000000 3 F 8.714944 5.416648 0.000000 4 O 4.647882 4.234223 4.799682 0.000000 5 N 5.481911 3.871708 5.596532 2.847464 0.000000 6 N 5.976801 5.175475 6.190162 3.085416 1.352495 7 N 7.665557 5.320906 5.657947 4.505852 2.188579 8 N 2.551367 5.245461 7.415751 2.764509 4.375090 9 N 9.342045 12.661571 13.163548 9.005570 10.139563 10 C 7.254312 5.838187 6.175217 4.068821 2.084555 11 C 6.630371 4.015148 5.259165 3.819449 1.343580 12 C 4.117850 2.996523 5.825861 2.421318 1.449150 13 C 4.045181 2.869731 4.882091 1.407210 2.499277 14 C 2.847103 2.994434 5.875220 2.438831 3.849270 15 C 3.697810 3.804203 5.594943 2.960210 5.057029 16 C 1.734587 4.218120 7.165867 2.938794 4.277816 17 C 1.718397 6.332664 9.531581 4.986700 5.953411 18 C 2.540047 6.338189 8.789525 4.083502 5.354882 19 C 8.187439 11.551530 12.267390 7.977059 9.148234 20 C 3.984823 7.620124 9.490341 4.756829 6.053816 21 C 4.699705 8.700222 10.839969 6.072896 7.038380 22 C 6.072311 9.922793 11.637822 6.957302 7.940233 23 C 6.758219 10.190987 11.223809 6.761022 7.982509 24 C 6.291561 9.292073 9.927160 5.610099 7.129466 25 C 4.977355 7.977265 8.988988 4.476302 6.115885 26 C 5.273530 2.370014 3.620750 2.360543 3.013035 27 C 6.427553 3.618475 2.346085 2.654381 3.657325 28 C 7.590253 4.070346 1.346305 4.037220 4.668906 29 C 7.835841 3.614009 2.350033 4.948380 5.139681 30 C 6.923869 2.343800 3.605849 4.797116 4.700974 31 C 5.610508 1.356969 4.059853 3.683379 3.672797 32 H 8.042513 6.912397 6.818232 4.792362 3.126616 33 H 6.810658 3.414284 5.070552 4.311986 2.133346 34 H 4.119033 4.772524 5.744942 0.977273 3.239240 35 H 2.847490 2.278002 6.220672 3.355038 4.117428 36 H 2.453657 7.245864 10.610175 6.049571 6.881703 37 H 4.423414 8.706325 11.364041 6.572961 7.289778 38 H 6.768949 10.780682 12.683504 7.976614 8.785351 39 H 7.115227 9.734339 9.769803 5.797435 7.454850 40 H 4.919293 7.364948 7.984468 3.632109 5.624437 41 H 6.569819 4.507258 2.584588 2.261003 3.778043 42 H 8.867447 4.502993 2.590840 5.991346 6.107026 43 H 7.360064 2.554592 4.506142 5.763561 5.427205 44 H 4.183873 2.295709 6.144190 3.359257 2.073763 45 H 3.538163 3.824543 6.766970 2.722160 2.044083 46 H 4.193733 4.642487 5.468672 2.622907 5.180885 47 H 3.433659 4.388292 6.570009 3.939662 5.961080 48 H 4.592895 3.472186 4.882103 3.366728 5.264974 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445455 6.432295 0.000000 9 N 9.149001 11.236815 7.628256 0.000000 10 C 1.317531 1.358383 5.738703 9.920641 0.000000 11 C 2.200636 1.319478 5.665628 11.311648 2.087733 12 C 2.439809 3.603078 3.364729 10.017519 3.477163 13 C 3.301379 4.419040 2.967207 10.000033 4.296938 14 C 4.615418 5.900602 2.476449 10.045422 5.733858 15 C 5.743491 6.938266 3.180563 10.374751 6.788610 16 C 4.729353 6.442407 1.300655 8.885591 5.999026 17 C 6.068408 8.067849 2.302817 7.749418 7.380562 18 C 5.263798 7.382187 1.381663 6.857085 6.566932 19 C 8.224604 10.370161 6.488162 1.157400 9.081561 20 C 5.637253 7.870892 2.467399 5.383594 6.858441 21 C 6.540811 8.785784 3.729554 4.825826 7.716631 22 C 7.254940 9.499997 4.874468 3.505099 8.323108 23 C 7.174008 9.384104 5.086555 2.591376 8.151162 24 C 6.358028 8.530768 4.254260 3.505677 7.339466 25 C 5.537180 7.735464 2.876109 4.827061 6.652216 26 C 4.023340 4.375612 4.426858 11.337597 4.658130 27 C 4.395894 4.489812 5.188402 11.515021 4.783803 28 C 5.476649 5.062880 6.534338 12.830383 5.627688 29 C 6.166673 5.514147 7.205119 13.913658 6.297675 30 C 5.907887 5.417567 6.682018 13.776859 6.202438 31 C 4.903378 4.866218 5.356602 12.553541 5.430364 32 H 2.098286 2.150987 6.361091 9.624459 1.081058 33 H 3.229561 2.145914 6.159651 12.257502 3.146780 34 H 3.249733 5.038599 1.920258 8.151135 4.392318 35 H 5.092192 6.131814 3.316645 10.936989 6.147905 36 H 6.943265 8.962396 3.345266 7.701447 8.239891 37 H 6.911459 9.106813 4.065523 5.629609 8.110387 38 H 8.082527 10.305724 5.830636 3.487253 9.117783 39 H 6.613576 8.677681 4.894415 3.488348 7.476145 40 H 5.131616 7.227843 2.532285 5.640029 6.225470 41 H 4.191365 4.563345 4.939786 10.716845 4.592962 42 H 7.112047 6.238065 8.277744 14.915940 7.120684 43 H 6.701311 6.082828 7.437765 14.683446 6.967539 44 H 3.265992 3.955303 4.073850 10.944706 4.121078 45 H 2.527091 4.182703 2.756252 9.189220 3.751146 46 H 5.641189 6.969226 3.005519 9.657253 6.671604 47 H 6.641803 7.926088 3.474288 10.554090 7.748222 48 H 6.090600 6.952379 4.187087 11.338844 6.994825 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390875 1.551718 0.000000 14 C 4.799082 2.544450 1.563226 0.000000 15 C 5.897715 3.918834 2.562541 1.535152 0.000000 16 C 5.462588 2.976843 2.526401 1.506936 2.481673 17 C 7.239153 4.809159 4.825287 3.916773 4.665037 18 C 6.686322 4.391022 4.275046 3.672862 4.350969 19 C 10.358233 8.947797 8.922507 8.919790 9.277900 20 C 7.391536 5.362254 5.284943 4.937166 5.489351 21 C 8.368388 6.395499 6.522013 6.142987 6.775323 22 C 9.240781 7.469395 7.586150 7.340205 7.892868 23 C 9.242101 7.658090 7.620220 7.538620 7.942875 24 C 8.367410 6.821712 6.596256 6.599917 6.886122 25 C 7.399738 5.630734 5.345144 5.240327 5.575268 26 C 3.313086 2.515595 1.525464 2.537324 2.998018 27 C 3.738566 3.583926 2.536354 3.621033 3.662668 28 C 4.396221 4.719034 3.806062 4.763661 4.651949 29 C 4.696297 5.076521 4.348397 5.118540 5.091928 30 C 4.359223 4.386268 3.844259 4.417089 4.634292 31 C 3.669140 3.103770 2.557284 3.122679 3.614995 32 H 3.131436 4.463970 5.221959 6.637851 7.638954 33 H 1.080374 2.860667 3.597840 4.874950 5.922360 34 H 4.401334 2.663903 1.930570 2.482070 3.077257 35 H 4.910102 2.738199 2.163839 1.091726 2.153322 36 H 8.162070 5.770297 5.884819 4.952560 5.661558 37 H 8.608958 6.547712 6.810672 6.305302 7.047594 38 H 10.072654 8.327365 8.545170 8.269041 8.869960 39 H 8.617356 7.278239 6.938209 7.076298 7.229209 40 H 6.859505 5.149657 4.633972 4.619264 4.804799 41 H 4.034262 3.830418 2.733403 3.865107 3.816588 42 H 5.526335 6.123472 5.431204 6.168419 6.054747 43 H 4.999834 5.062610 4.689741 5.088639 5.345068 44 H 2.720427 1.089663 2.184902 2.813179 4.225224 45 H 3.297681 1.089281 2.176738 2.737669 4.183379 46 H 6.079479 4.222575 2.784015 2.169331 1.091277 47 H 6.848201 4.710783 3.511997 2.171237 1.091848 48 H 5.883957 4.244500 2.834320 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737621 6.605466 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717579 3.027146 2.500937 3.716517 1.399110 22 C 5.973066 4.402212 3.771734 2.451991 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933604 3.763194 2.452138 2.418940 25 C 4.161015 3.753899 2.487154 3.717391 1.398328 26 C 3.869692 6.254453 5.761967 10.288624 6.767454 27 C 4.877322 7.243319 6.561831 10.530623 7.377985 28 C 6.126863 8.530673 7.910494 11.866276 8.755307 29 C 6.576013 8.989323 8.553995 12.910309 9.549342 30 C 5.870132 8.219033 7.962921 12.723027 9.093151 31 C 4.531432 6.861585 6.611903 11.479374 7.764597 32 H 6.785357 7.984018 7.082155 8.879653 7.163099 33 H 5.739884 7.647420 7.230510 11.273949 8.085409 34 H 2.440856 4.190197 3.175597 7.094746 3.780950 35 H 2.120347 4.267095 4.331989 9.797990 5.703134 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820246 2.742038 2.723899 4.581618 2.158303 38 H 6.858817 5.066168 4.644152 2.672939 3.401456 39 H 6.184473 5.870677 4.631904 2.673274 3.401496 40 H 3.784517 4.022153 2.686835 4.590174 2.148067 41 H 4.899781 7.145638 6.290696 9.775358 6.920513 42 H 7.639174 10.054595 9.629525 13.928282 10.619145 43 H 6.510893 8.775347 8.659503 13.611571 9.864698 44 H 3.387661 5.160729 5.010511 9.858967 6.123005 45 H 2.569501 3.956039 3.547174 8.105983 4.479191 46 H 2.769334 4.791523 4.198217 8.597354 5.102181 47 H 2.685143 4.464769 4.392169 9.447865 5.588084 48 H 3.436932 5.698766 5.407209 10.257755 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031934 9.070963 9.026005 7.925386 6.718713 27 C 8.702530 9.609481 9.366234 8.152179 7.069803 28 C 10.082633 10.990901 10.725160 9.490158 8.430832 29 C 10.839176 11.846398 11.706898 10.527280 9.387426 30 C 10.316659 11.422782 11.445328 10.360650 9.133120 31 C 8.963129 10.092020 10.174036 9.140608 7.882440 32 H 7.931255 8.369754 8.092868 7.334902 6.839184 33 H 9.088246 10.046340 10.106817 9.216438 8.167964 34 H 5.105334 5.995995 5.839462 4.726933 3.539291 35 H 6.797060 8.065470 8.393870 7.543037 6.170824 36 H 2.929229 4.246291 5.260325 5.271262 4.275217 37 H 1.083876 2.131768 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263972 9.056679 8.681820 7.414858 6.433378 42 H 11.915893 12.912378 12.744499 11.544453 10.426049 43 H 11.040900 12.199105 12.305227 11.267229 10.007211 44 H 7.076932 8.229149 8.540089 7.772045 6.543537 45 H 5.409962 6.503171 6.798056 6.086305 4.904944 46 H 6.455298 7.444984 7.325303 6.172256 4.940607 47 H 6.782534 7.941392 8.097166 7.135581 5.821546 48 H 7.837338 8.942406 8.944932 7.837993 6.554856 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374712 2.713581 2.389442 1.382162 32 H 5.626655 5.613907 6.431008 7.190935 7.201844 33 H 3.165145 3.687915 4.092568 4.082396 3.605909 34 H 3.200440 3.617291 4.999639 5.880571 5.636135 35 H 2.762621 4.037345 4.989095 5.046181 4.094154 36 H 7.308992 8.318969 9.601095 10.029727 9.215612 37 H 8.331617 9.142685 10.508548 11.151170 10.504498 38 H 10.046261 10.630527 12.013695 12.839158 12.369058 39 H 8.149366 8.192211 9.477667 10.607365 10.582112 40 H 5.905098 6.139549 7.478528 8.484817 8.322953 41 H 2.145753 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144059 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739798 3.987833 4.920185 4.975286 4.040016 45 H 3.460994 4.488568 5.708038 6.129145 5.423378 46 H 3.319650 3.649083 4.727911 5.433670 5.217485 47 H 4.007902 4.724295 5.633933 5.957154 5.405172 48 H 2.671983 3.194741 3.927410 4.236653 3.850520 31 32 33 34 35 31 C 0.000000 32 H 6.467285 0.000000 33 H 3.108932 4.161364 0.000000 34 H 4.434619 5.022915 4.980516 0.000000 35 H 2.827855 7.126661 4.780465 3.484031 0.000000 36 H 7.860836 8.794866 8.574634 5.230834 5.211452 37 H 9.129067 8.392374 9.261795 5.633128 6.806462 38 H 11.022875 9.122437 10.880949 7.018204 8.931577 39 H 9.437869 7.381452 9.492995 5.012923 8.081819 40 H 7.130834 6.478640 7.590220 2.756954 5.632912 41 H 3.363411 5.279556 4.250918 3.182692 4.521235 42 H 3.383811 7.969367 4.846748 6.933344 6.052363 43 H 2.132492 7.987659 4.103451 6.554138 4.562653 44 H 2.799892 5.158747 2.678243 3.644685 2.561464 45 H 4.098894 4.602175 3.784185 2.559235 3.028738 46 H 4.242286 7.414794 6.258607 2.653961 3.060111 47 H 4.428923 8.595968 6.840310 3.882222 2.514207 48 H 3.069613 7.888025 5.750179 3.754932 2.473953 36 37 38 39 40 36 H 0.000000 37 H 2.316988 0.000000 38 H 4.708600 2.455995 0.000000 39 H 6.282680 4.951682 4.298160 0.000000 40 H 4.744357 4.292282 4.950942 2.470237 0.000000 41 H 8.221588 8.815400 10.100085 7.352259 5.457162 42 H 11.090996 12.233426 13.910326 11.583534 9.503186 43 H 9.723059 11.144920 13.113507 11.541526 9.239427 44 H 6.056388 7.087495 9.033011 8.286904 6.107811 45 H 4.864507 5.513165 7.319023 6.656176 4.598698 46 H 5.799085 6.885505 8.468966 6.399515 4.061830 47 H 5.351742 6.962981 8.869524 7.555265 5.164304 48 H 6.691932 8.110874 9.929640 8.105643 5.719856 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478594 5.974388 4.513723 0.000000 45 H 4.571402 7.186903 6.069416 1.770147 0.000000 46 H 3.490839 6.387403 6.050860 4.763316 4.411452 47 H 4.893541 6.870281 5.983388 4.909293 4.829052 48 H 3.557893 5.131729 4.545128 4.417905 4.744955 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299194 0.0724515 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4534904619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000029 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3456 3349. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000060 0.000000568 0.000000062 2 9 0.000000440 0.000001064 0.000000661 3 9 -0.000000324 0.000000425 -0.000000098 4 8 -0.000000211 -0.000000321 0.000000063 5 7 0.000000814 -0.000000109 0.000000268 6 7 0.000000803 -0.000000561 -0.000000019 7 7 0.000001072 -0.000000478 0.000000463 8 7 -0.000000234 0.000000152 0.000000036 9 7 -0.000000624 -0.000002028 -0.000001258 10 6 0.000000892 -0.000000914 0.000000499 11 6 0.000000829 0.000000041 0.000000720 12 6 0.000000268 -0.000000252 0.000000380 13 6 0.000000128 0.000000711 -0.000000108 14 6 -0.000000189 0.000000498 0.000000259 15 6 -0.000000585 0.000000880 -0.000000035 16 6 -0.000000345 0.000000357 -0.000000156 17 6 -0.000000015 0.000000413 0.000000068 18 6 -0.000000082 -0.000000224 -0.000000127 19 6 -0.000000059 -0.000001950 -0.000000590 20 6 -0.000000122 -0.000000483 -0.000000352 21 6 -0.000000152 -0.000000816 -0.000000514 22 6 -0.000000066 -0.000001055 -0.000000543 23 6 -0.000000568 -0.000001241 -0.000000852 24 6 -0.000000533 -0.000001205 -0.000000792 25 6 -0.000000530 -0.000000531 -0.000000498 26 6 -0.000000079 0.000000546 0.000000312 27 6 -0.000000190 0.000000441 0.000000076 28 6 -0.000000158 0.000000508 0.000000299 29 6 -0.000000024 0.000000994 0.000000218 30 6 0.000000150 0.000001120 0.000000545 31 6 0.000000191 0.000000821 0.000000719 32 1 0.000000992 -0.000001046 0.000000169 33 1 0.000000871 0.000000188 0.000000638 34 1 -0.000000012 -0.000000020 -0.000000120 35 1 0.000000015 0.000001106 0.000000396 36 1 -0.000000007 0.000000265 0.000000087 37 1 0.000000030 -0.000000469 -0.000000160 38 1 -0.000000017 -0.000001222 -0.000000505 39 1 -0.000000647 -0.000001387 -0.000000921 40 1 -0.000000580 -0.000000655 -0.000000596 41 1 -0.000000270 0.000000123 -0.000000207 42 1 -0.000000073 0.000001117 0.000000398 43 1 0.000000277 0.000001429 0.000000692 44 1 0.000000640 0.000000476 0.000000403 45 1 0.000000517 0.000000173 0.000000395 46 1 -0.000000830 0.000000553 -0.000000340 47 1 -0.000000810 0.000000984 -0.000000058 48 1 -0.000000648 0.000001014 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000087 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 98 108 Trust test= 0.00D+00 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00170 0.00273 0.00300 0.00422 0.00485 Eigenvalues --- 0.00842 0.01008 0.01324 0.01512 0.01662 Eigenvalues --- 0.01834 0.01910 0.02026 0.02126 0.02130 Eigenvalues --- 0.02177 0.02192 0.02219 0.02227 0.02233 Eigenvalues --- 0.02238 0.02241 0.02261 0.02264 0.02279 Eigenvalues --- 0.02293 0.02303 0.02324 0.02362 0.02517 Eigenvalues --- 0.02555 0.02566 0.03208 0.03500 0.04384 Eigenvalues --- 0.04718 0.04978 0.05177 0.05530 0.05543 Eigenvalues --- 0.05635 0.05999 0.06661 0.07049 0.07154 Eigenvalues --- 0.07382 0.08452 0.08562 0.09589 0.12710 Eigenvalues --- 0.15227 0.15376 0.15838 0.15960 0.15990 Eigenvalues --- 0.15999 0.16001 0.16004 0.16006 0.16017 Eigenvalues --- 0.16038 0.16120 0.16360 0.17330 0.17578 Eigenvalues --- 0.18824 0.19550 0.21302 0.21994 0.22027 Eigenvalues --- 0.22772 0.23043 0.23297 0.23485 0.23855 Eigenvalues --- 0.24115 0.24600 0.24781 0.24962 0.25004 Eigenvalues --- 0.25174 0.25627 0.25804 0.26063 0.27135 Eigenvalues --- 0.28471 0.29433 0.29990 0.30371 0.31164 Eigenvalues --- 0.32511 0.33158 0.34184 0.34615 0.34669 Eigenvalues --- 0.34706 0.34985 0.35037 0.35254 0.35524 Eigenvalues --- 0.35547 0.35571 0.35600 0.35620 0.35727 Eigenvalues --- 0.35886 0.36067 0.36074 0.36379 0.37055 Eigenvalues --- 0.38076 0.40783 0.41779 0.42723 0.42974 Eigenvalues --- 0.43677 0.44163 0.45743 0.46124 0.46757 Eigenvalues --- 0.47174 0.47322 0.47532 0.47741 0.48231 Eigenvalues --- 0.48611 0.48718 0.50753 0.51674 0.52061 Eigenvalues --- 0.52874 0.53641 0.54960 0.57545 0.60120 Eigenvalues --- 0.65075 0.67176 1.31115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.13856509D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70298286D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 -0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 -0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 -0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 0.00000 0.00000 -0.00000 -0.00000 2.25997 A6 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 -0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.89735 -0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 -0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 -0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 0.00000 0.00000 0.00000 0.00000 1.91525 A22 1.92452 0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 0.00000 0.00000 0.00000 0.00000 1.86985 A24 1.91186 -0.00000 0.00000 -0.00000 -0.00000 1.91185 A25 1.91406 0.00000 0.00000 -0.00000 -0.00000 1.91406 A26 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A27 1.94765 0.00000 0.00000 0.00000 0.00000 1.94766 A28 1.93272 -0.00000 0.00000 0.00000 0.00000 1.93272 A29 1.88247 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90145 -0.00000 0.00000 -0.00000 -0.00000 1.90145 A32 1.89020 0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92382 0.00000 0.00000 0.00000 0.00000 1.92383 A34 1.92587 -0.00000 0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A37 1.89557 -0.00000 0.00000 -0.00000 -0.00000 1.89557 A38 1.88809 0.00000 0.00000 -0.00000 -0.00000 1.88809 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 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0.00061 D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 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=-3.114941D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978052 7.926405 6.673579 2 9 0 -1.989413 10.819164 2.821718 3 9 0 2.367569 9.376299 -0.054899 4 8 0 1.084487 8.418436 4.469830 5 7 0 1.125870 11.197402 5.089310 6 7 0 2.143098 10.918405 5.935862 7 7 0 2.702419 12.622710 4.566942 8 7 0 -0.492321 7.381521 6.489970 9 7 0 3.769268 4.254741 11.990190 10 6 0 3.060281 11.796368 5.583947 11 6 0 1.480544 12.212792 4.284080 12 6 0 -0.101832 10.427934 5.115861 13 6 0 -0.055089 9.191353 4.179642 14 6 0 -1.351167 8.339210 4.373836 15 6 0 -1.368870 7.117862 3.443951 16 6 0 -1.478311 7.879542 5.803310 17 6 0 -2.193842 7.228690 8.034130 18 6 0 -0.874521 7.012761 7.765482 19 6 0 2.985379 4.722556 11.278683 20 6 0 0.121031 6.429869 8.682279 21 6 0 -0.114473 6.371399 10.060185 22 6 0 0.818202 5.810093 10.914172 23 6 0 2.013890 5.301910 10.397293 24 6 0 2.264433 5.361954 9.023824 25 6 0 1.322510 5.922437 8.178013 26 6 0 0.069756 9.649394 2.729936 27 6 0 1.178922 9.295024 1.966147 28 6 0 1.283335 9.734485 0.658316 29 6 0 0.320487 10.524949 0.057870 30 6 0 -0.791309 10.885728 0.808384 31 6 0 -0.893042 10.445743 2.114689 32 1 0 4.018732 11.847725 6.081360 33 1 0 0.825706 12.618019 3.526328 34 1 0 0.912960 7.973617 5.322928 35 1 0 -2.207700 8.974687 4.140626 36 1 0 -2.744107 7.002905 8.934741 37 1 0 -1.027572 6.782169 10.475283 38 1 0 0.628856 5.770870 11.980420 39 1 0 3.191725 4.967783 8.624690 40 1 0 1.511294 5.963635 7.112570 41 1 0 1.953982 8.677624 2.398851 42 1 0 0.440829 10.847499 -0.969068 43 1 0 -1.579817 11.502664 0.394579 44 1 0 -0.929718 11.081069 4.841295 45 1 0 -0.240081 10.104654 6.146836 46 1 0 -0.486697 6.499186 3.616864 47 1 0 -2.259813 6.513968 3.627427 48 1 0 -1.377179 7.427798 2.397697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917549 0.000000 3 F 8.714945 5.416648 0.000000 4 O 4.647884 4.234221 4.799685 0.000000 5 N 5.481926 3.871696 5.596528 2.847476 0.000000 6 N 5.976828 5.175460 6.190129 3.085409 1.352495 7 N 7.665569 5.320890 5.657979 4.505891 2.188579 8 N 2.551367 5.245450 7.415755 2.764503 4.375081 9 N 9.342044 12.661553 13.163559 9.005566 10.139538 10 C 7.254335 5.838171 6.175206 4.068838 2.084555 11 C 6.630377 4.015134 5.259206 3.819490 1.343579 12 C 4.117861 2.996517 5.825859 2.421320 1.449151 13 C 4.045186 2.869728 4.882091 1.407210 2.499279 14 C 2.847100 2.994428 5.875223 2.438832 3.849271 15 C 3.697798 3.804193 5.594950 2.960216 5.057033 16 C 1.734586 4.218114 7.165869 2.938793 4.277821 17 C 1.718398 6.332655 9.531584 4.986699 5.953413 18 C 2.540047 6.338176 8.789528 4.083497 5.354874 19 C 8.187439 11.551512 12.267400 7.977055 9.148210 20 C 3.984823 7.620108 9.490345 4.756823 6.053800 21 C 4.699706 8.700196 10.839967 6.072885 7.038349 22 C 6.072311 9.922767 11.637821 6.957292 7.940200 23 C 6.758218 10.190970 11.223816 6.761016 7.982486 24 C 6.291559 9.292064 9.927175 5.610099 7.129459 25 C 4.977353 7.977259 8.989002 4.476303 6.115882 26 C 5.273533 2.370013 3.620750 2.360544 3.013031 27 C 6.427555 3.618474 2.346085 2.654383 3.657322 28 C 7.590254 4.070346 1.346305 4.037222 4.668900 29 C 7.835841 3.614009 2.350033 4.948382 5.139672 30 C 6.923868 2.343800 3.605849 4.797117 4.700963 31 C 5.610508 1.356969 4.059853 3.683379 3.672787 32 H 8.042541 6.912381 6.818208 4.792374 3.126617 33 H 6.810654 3.414272 5.070628 4.312036 2.133345 34 H 4.119037 4.772521 5.744948 0.977272 3.239244 35 H 2.847489 2.277995 6.220675 3.355038 4.117421 36 H 2.453658 7.245857 10.610177 6.049570 6.881706 37 H 4.423415 8.706291 11.364032 6.572946 7.289739 38 H 6.768950 10.780651 12.683499 7.976601 8.785310 39 H 7.115225 9.734338 9.769826 5.797441 7.454852 40 H 4.919290 7.364952 7.984491 3.632119 5.624451 41 H 6.569824 4.507258 2.584587 2.261007 3.778045 42 H 8.867446 4.502993 2.590841 5.991348 6.107017 43 H 7.360063 2.554593 4.506142 5.763562 5.427193 44 H 4.183879 2.295700 6.144188 3.359258 2.073761 45 H 3.538179 3.824539 6.766968 2.722161 2.044085 46 H 4.193723 4.642479 5.468679 2.622916 5.180898 47 H 3.433641 4.388279 6.570017 3.939668 5.961083 48 H 4.592883 3.472173 4.882112 3.366734 5.264974 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445449 6.432298 0.000000 9 N 9.148974 11.236800 7.628257 0.000000 10 C 1.317531 1.358384 5.738704 9.920622 0.000000 11 C 2.200636 1.319478 5.665626 11.311629 2.087734 12 C 2.439810 3.603079 3.364712 10.017491 3.477164 13 C 3.301370 4.419057 2.967200 10.000024 4.296941 14 C 4.615416 5.900613 2.476451 10.045426 5.733863 15 C 5.743489 6.938289 3.180580 10.374783 6.788621 16 C 4.729362 6.442418 1.300655 8.885592 5.999038 17 C 6.068424 8.067851 2.302816 7.749417 7.380575 18 C 5.263800 7.382187 1.381662 6.857085 6.566936 19 C 8.224580 10.370148 6.488164 1.157399 9.081544 20 C 5.637243 7.870886 2.467399 5.383594 6.858437 21 C 6.540790 8.785755 3.729551 4.825826 7.716609 22 C 7.254914 9.499966 4.874466 3.505099 8.323083 23 C 7.173986 9.384092 5.086556 2.591376 8.151148 24 C 6.358017 8.530780 4.254264 3.505677 7.339469 25 C 5.537175 7.735480 2.876113 4.827062 6.652224 26 C 4.023320 4.375628 4.426854 11.337591 4.658124 27 C 4.395866 4.489841 5.188402 11.515023 4.783796 28 C 5.476618 5.062904 6.534338 12.830386 5.627676 29 C 6.166645 5.514158 7.205117 13.913657 6.297659 30 C 5.907863 5.417565 6.682012 13.776852 6.202420 31 C 4.903357 4.866217 5.356595 12.553531 5.430349 32 H 2.098287 2.150987 6.361095 9.624443 1.081058 33 H 3.229561 2.145915 6.159649 12.257484 3.146781 34 H 3.249724 5.038625 1.920255 8.151129 4.392327 35 H 5.092185 6.131809 3.316643 10.936987 6.147900 36 H 6.943284 8.962395 3.345265 7.701443 8.239905 37 H 6.911435 9.106769 4.065518 5.629610 8.110357 38 H 8.082495 10.305680 5.830633 3.487252 9.117747 39 H 6.613571 8.677710 4.894421 3.488349 7.476160 40 H 5.131624 7.227882 2.532293 5.640030 6.225497 41 H 4.191338 4.563386 4.939791 10.716853 4.592962 42 H 7.112018 6.238075 8.277742 14.915942 7.120666 43 H 6.701289 6.082817 7.437759 14.683435 6.967518 44 H 3.265996 3.955293 4.073830 10.944675 4.121076 45 H 2.527101 4.182700 2.756233 9.189186 3.751150 46 H 5.641194 6.969265 3.005543 9.657296 6.671626 47 H 6.641804 7.926107 3.474310 10.554133 7.748233 48 H 6.090591 6.952399 4.187101 11.338877 6.994829 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390896 1.551717 0.000000 14 C 4.799092 2.544447 1.563227 0.000000 15 C 5.897736 3.918832 2.562543 1.535151 0.000000 16 C 5.462595 2.976841 2.526401 1.506936 2.481674 17 C 7.239148 4.809154 4.825286 3.916772 4.665041 18 C 6.686315 4.391007 4.275041 3.672862 4.350983 19 C 10.358216 8.947770 8.922498 8.919794 9.277931 20 C 7.391524 5.362232 5.284935 4.937168 5.489373 21 C 8.368354 6.395466 6.521997 6.142985 6.775343 22 C 9.240746 7.469360 7.586135 7.340204 7.892892 23 C 9.242084 7.658063 7.620211 7.538623 7.942903 24 C 8.367415 6.821697 6.596254 6.599925 6.886152 25 C 7.399747 5.630722 5.345143 5.240334 5.575295 26 C 3.313110 2.515593 1.525463 2.537324 2.998018 27 C 3.738604 3.583924 2.536354 3.621036 3.662674 28 C 4.396255 4.719032 3.806062 4.763663 4.651953 29 C 4.696318 5.076519 4.348396 5.118540 5.091926 30 C 4.359230 4.386264 3.844257 4.417086 4.634286 31 C 3.669145 3.103765 2.557282 3.122676 3.614988 32 H 3.131435 4.463972 5.221960 6.637856 7.638965 33 H 1.080374 2.860666 3.597869 4.874962 5.922387 34 H 4.401359 2.663898 1.930570 2.482077 3.077274 35 H 4.910096 2.738191 2.163839 1.091727 2.153321 36 H 8.162062 5.770294 5.884819 4.952560 5.661561 37 H 8.608908 6.547671 6.810652 6.305295 7.047610 38 H 10.072606 8.327324 8.545152 8.269038 8.869984 39 H 8.617377 7.278231 6.938212 7.076309 7.229240 40 H 6.859538 5.149659 4.633981 4.619275 4.804826 41 H 4.034309 3.830418 2.733405 3.865113 3.816599 42 H 5.526355 6.123469 5.431204 6.168419 6.054745 43 H 4.999831 5.062606 4.689740 5.088635 5.345059 44 H 2.720413 1.089663 2.184899 2.813171 4.225214 45 H 3.297674 1.089281 2.176739 2.737670 4.183382 46 H 6.079515 4.222579 2.784019 2.169332 1.091277 47 H 6.848216 4.710780 3.511999 2.171237 1.091848 48 H 5.883977 4.244496 2.834321 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737623 6.605465 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717578 3.027148 2.500937 3.716518 1.399110 22 C 5.973065 4.402213 3.771734 2.451991 2.418992 23 C 6.320154 5.196349 4.265720 1.433977 2.792218 24 C 5.542391 4.933601 3.763194 2.452139 2.418940 25 C 4.161018 3.753896 2.487154 3.717392 1.398328 26 C 3.869692 6.254451 5.761962 10.288618 6.767448 27 C 4.877324 7.243320 6.561831 10.530625 7.377985 28 C 6.126864 8.530674 7.910494 11.866279 8.755307 29 C 6.576012 8.989322 8.553993 12.910309 9.549340 30 C 5.870129 8.219029 7.962915 12.723020 9.093144 31 C 4.531429 6.861580 6.611895 11.479364 7.764587 32 H 6.785372 7.984039 7.082165 8.879641 7.163101 33 H 5.739887 7.647406 7.230498 11.273931 8.085394 34 H 2.440859 4.190197 3.175595 7.094740 3.780945 35 H 2.120347 4.267092 4.331986 9.797987 5.703131 36 H 3.489498 1.079292 2.205134 6.597050 2.932768 37 H 4.820241 2.742042 2.723898 4.581619 2.158302 38 H 6.858815 5.066170 4.644152 2.672938 3.401457 39 H 6.184478 5.870673 4.631904 2.673275 3.401496 40 H 3.784521 4.022148 2.686834 4.590175 2.148067 41 H 4.899786 7.145643 6.290701 9.775365 6.920518 42 H 7.639173 10.054593 9.629523 13.928283 10.619144 43 H 6.510890 8.775341 8.659496 13.611561 9.864689 44 H 3.387654 5.160719 5.010493 9.858937 6.122980 45 H 2.569504 3.956037 3.547158 8.105950 4.479165 46 H 2.769337 4.791530 4.198237 8.597396 5.102212 47 H 2.685145 4.464774 4.392189 9.447905 5.588114 48 H 3.436932 5.698769 5.407221 10.257786 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031921 9.070950 9.025998 7.925388 6.718716 27 C 8.702523 9.609475 9.366234 8.152188 7.069812 28 C 10.082627 10.990896 10.725162 9.490168 8.430842 29 C 10.839165 11.846387 11.706897 10.527287 9.387433 30 C 10.316642 11.422765 11.445320 10.360652 9.133123 31 C 8.963111 10.092002 10.174025 9.140607 7.882440 32 H 7.931241 8.369735 8.092859 7.334909 6.839196 33 H 9.088206 10.046301 10.106799 9.216446 8.167974 34 H 5.105324 5.995984 5.839456 4.726933 3.539291 35 H 6.797050 8.065462 8.393867 7.543039 6.170827 36 H 2.929232 4.246292 5.260322 5.271256 4.275210 37 H 1.083876 2.131769 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263971 9.056678 8.681826 7.414871 6.433391 42 H 11.915883 12.912369 12.744498 11.544462 10.426058 43 H 11.040881 12.199086 12.305217 11.267229 10.007211 44 H 7.076894 8.229110 8.540059 7.772028 6.543523 45 H 5.409923 6.503131 6.798023 6.086284 4.904927 46 H 6.455329 7.445020 7.325342 6.172296 4.940643 47 H 6.782565 7.941428 8.097204 7.135617 5.821579 48 H 7.837355 8.942428 8.944959 7.838023 6.554883 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626644 5.613892 6.430986 7.190910 7.201820 33 H 3.165191 3.687983 4.092637 4.082449 3.605938 34 H 3.200442 3.617296 4.999644 5.880575 5.636137 35 H 2.762622 4.037348 4.989097 5.046180 4.094151 36 H 7.308990 8.318971 9.601095 10.029725 9.215608 37 H 8.331597 9.142671 10.508534 11.151151 10.504473 38 H 10.046243 10.630517 12.013685 12.839142 12.369036 39 H 8.149374 8.192226 9.477685 10.607380 10.582121 40 H 5.905111 6.139567 7.478547 8.484834 8.322965 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375448 2.163437 1.083323 44 H 2.739795 3.987831 4.920183 4.975283 4.040011 45 H 3.460993 4.488567 5.708036 6.129143 5.423376 46 H 3.319651 3.649090 4.727914 5.433668 5.217480 47 H 4.007902 4.724301 5.633937 5.957152 5.405164 48 H 2.671982 3.194749 3.927414 4.236650 3.850512 31 32 33 34 35 31 C 0.000000 32 H 6.467268 0.000000 33 H 3.108955 4.161364 0.000000 34 H 4.434619 5.022923 4.980547 0.000000 35 H 2.827852 7.126657 4.780458 3.484035 0.000000 36 H 7.860832 8.794888 8.574614 5.230833 5.211449 37 H 9.129041 8.392353 9.261736 5.633114 6.806447 38 H 11.022852 9.122408 10.880895 7.018192 8.931566 39 H 9.437874 7.381468 9.493021 5.012927 8.081825 40 H 7.130844 6.478669 7.590256 2.756964 5.632922 41 H 3.363411 5.279546 4.250991 3.182700 4.521241 42 H 3.383811 7.969340 4.846799 6.933348 6.052363 43 H 2.132492 7.987634 4.103463 6.554139 4.562649 44 H 2.799886 5.158747 2.678221 3.644679 2.561448 45 H 4.098891 4.602181 3.784173 2.559228 3.028734 46 H 4.242281 7.414816 6.258651 2.653986 3.060111 47 H 4.428915 8.595980 6.840328 3.882240 2.514205 48 H 3.069604 7.888028 5.750209 3.754948 2.473951 36 37 38 39 40 36 H 0.000000 37 H 2.316999 0.000000 38 H 4.708604 2.455997 0.000000 39 H 6.282671 4.951682 4.298159 0.000000 40 H 4.744348 4.292281 4.950942 2.470238 0.000000 41 H 8.221593 8.815393 10.100081 7.352278 5.457183 42 H 11.090995 12.233408 13.910311 11.583552 9.503204 43 H 9.723054 11.144892 13.113482 11.541534 9.239438 44 H 6.056379 7.087449 9.032966 8.286895 6.107811 45 H 4.864505 5.513120 7.318978 6.656162 4.598695 46 H 5.799091 6.885531 8.469002 6.399555 4.061865 47 H 5.351746 6.963008 8.869560 7.555302 5.164333 48 H 6.691934 8.110885 9.929662 8.105677 5.719885 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524240 0.000000 44 H 4.478594 5.974385 4.513718 0.000000 45 H 4.571402 7.186901 6.069414 1.770147 0.000000 46 H 3.490853 6.387401 6.050853 4.763312 4.411460 47 H 4.893554 6.870278 5.983376 4.909281 4.829055 48 H 3.557906 5.131726 4.545116 4.417893 4.744955 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299192 0.0724516 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4534756681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000053 -0.000007 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3133 1661. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2210 1158. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000267 0.000000781 0.000000496 2 9 -0.000000020 0.000001268 0.000000608 3 9 -0.000000461 0.000000443 0.000000013 4 8 -0.000000242 0.000000143 -0.000000476 5 7 0.000000234 -0.000000519 0.000000548 6 7 0.000000515 -0.000000388 0.000000378 7 7 0.000001239 -0.000000588 0.000000462 8 7 -0.000000328 -0.000000088 -0.000000516 9 7 -0.000000610 -0.000002106 -0.000001212 10 6 0.000001021 -0.000000544 0.000000051 11 6 0.000000839 -0.000000351 0.000000541 12 6 0.000001060 0.000000666 0.000000465 13 6 -0.000000107 -0.000000053 0.000000665 14 6 -0.000000135 0.000000563 -0.000000145 15 6 -0.000000766 0.000000740 -0.000000143 16 6 0.000000474 0.000000486 0.000000511 17 6 -0.000000185 0.000000181 0.000000107 18 6 -0.000000212 0.000000155 -0.000000210 19 6 -0.000000158 -0.000001749 -0.000000831 20 6 -0.000000309 -0.000000544 -0.000000294 21 6 -0.000000071 -0.000000720 -0.000000224 22 6 -0.000000461 -0.000001013 -0.000000611 23 6 -0.000000281 -0.000001434 -0.000000704 24 6 -0.000000540 -0.000001090 -0.000000916 25 6 -0.000000329 -0.000000756 -0.000000596 26 6 0.000000374 0.000000462 0.000000262 27 6 -0.000000168 0.000000322 0.000000068 28 6 -0.000000249 0.000000699 -0.000000115 29 6 -0.000000016 0.000000914 0.000000579 30 6 0.000000148 0.000001081 0.000000484 31 6 0.000000396 0.000000991 0.000000021 32 1 0.000000946 -0.000001182 0.000000225 33 1 0.000000956 0.000000272 0.000000593 34 1 -0.000000271 -0.000000034 -0.000000127 35 1 0.000000057 0.000000895 0.000000421 36 1 -0.000000094 0.000000191 0.000000024 37 1 0.000000074 -0.000000547 -0.000000159 38 1 -0.000000081 -0.000001260 -0.000000499 39 1 -0.000000596 -0.000001321 -0.000000927 40 1 -0.000000480 -0.000000578 -0.000000587 41 1 -0.000000267 0.000000074 -0.000000029 42 1 -0.000000018 0.000001076 0.000000422 43 1 0.000000262 0.000001398 0.000000768 44 1 0.000000668 0.000000387 0.000000630 45 1 0.000000452 0.000000028 0.000000302 46 1 -0.000000685 0.000000616 -0.000000225 47 1 -0.000000688 0.000001055 -0.000000065 48 1 -0.000000619 0.000000978 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002106 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000621 RMS 0.000000142 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 19 98 109 DE= 5.00D-12 DEPred=-3.11D-11 R=-1.61D-01 Trust test=-1.61D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00182 0.00290 0.00338 0.00450 0.00577 Eigenvalues --- 0.00869 0.01025 0.01334 0.01597 0.01664 Eigenvalues --- 0.01840 0.01966 0.02114 0.02126 0.02131 Eigenvalues --- 0.02177 0.02190 0.02219 0.02232 0.02237 Eigenvalues --- 0.02239 0.02243 0.02264 0.02267 0.02284 Eigenvalues --- 0.02293 0.02303 0.02318 0.02360 0.02516 Eigenvalues --- 0.02549 0.02832 0.03217 0.03499 0.04372 Eigenvalues --- 0.04781 0.05028 0.05258 0.05524 0.05543 Eigenvalues --- 0.05635 0.05992 0.06702 0.07021 0.07279 Eigenvalues --- 0.07468 0.08448 0.08551 0.09594 0.12700 Eigenvalues --- 0.15180 0.15443 0.15848 0.15960 0.15986 Eigenvalues --- 0.15999 0.16000 0.16004 0.16006 0.16015 Eigenvalues --- 0.16037 0.16122 0.16374 0.17325 0.17615 Eigenvalues --- 0.18819 0.19606 0.21373 0.21904 0.22025 Eigenvalues --- 0.22618 0.23070 0.23279 0.23530 0.23832 Eigenvalues --- 0.24057 0.24610 0.24855 0.24958 0.25004 Eigenvalues --- 0.25272 0.25649 0.25798 0.26127 0.26802 Eigenvalues --- 0.28470 0.29442 0.30193 0.30345 0.31564 Eigenvalues --- 0.32815 0.33234 0.34203 0.34617 0.34694 Eigenvalues --- 0.34730 0.34932 0.35045 0.35272 0.35523 Eigenvalues --- 0.35543 0.35570 0.35597 0.35621 0.35717 Eigenvalues --- 0.35934 0.36047 0.36083 0.36364 0.37023 Eigenvalues --- 0.38155 0.40709 0.41804 0.42717 0.42988 Eigenvalues --- 0.43596 0.44133 0.45807 0.46129 0.46688 Eigenvalues --- 0.47166 0.47361 0.47489 0.47763 0.48299 Eigenvalues --- 0.48663 0.48708 0.50740 0.51655 0.52056 Eigenvalues --- 0.52915 0.53686 0.54989 0.57676 0.60066 Eigenvalues --- 0.65098 0.67144 1.30869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-3.02096854D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82221530D-03 Quartic linear search produced a step of -0.49569. Iteration 1 RMS(Cart)= 0.00002157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 -0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 -0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 -0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 -0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 -0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 -0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 -0.00000 -0.00000 0.00000 -0.00000 2.04290 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 -0.00000 -0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 0.00000 -0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 -0.00000 0.00000 0.00000 2.70982 R33 2.64393 0.00000 0.00000 -0.00000 0.00000 2.64393 R34 2.64246 0.00000 0.00000 -0.00000 0.00000 2.64246 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 -0.00000 0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 -0.00000 -0.00000 0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56249 -0.00000 -0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 -0.00000 -0.00000 0.00000 0.00000 1.86281 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 0.00000 -0.00000 0.00000 0.00000 2.11318 A5 2.25997 -0.00000 0.00000 -0.00000 -0.00000 2.25997 A6 1.79151 0.00000 -0.00000 0.00000 0.00000 1.79151 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 -0.00000 -0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 -0.00000 -0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 -0.00000 -0.00000 0.00000 -0.00000 1.96770 A16 1.89735 0.00000 0.00000 -0.00000 0.00000 1.89735 A17 1.85714 0.00000 -0.00000 0.00000 0.00000 1.85714 A18 1.92679 -0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89647 -0.00000 -0.00000 -0.00000 -0.00000 1.89647 A21 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0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00061 0.00000 0.00000 -0.00000 0.00000 0.00061 D121 3.13817 0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 0.00000 -0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.154807D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978054 7.926417 6.673593 2 9 0 -1.989419 10.819158 2.821699 3 9 0 2.367582 9.376284 -0.054884 4 8 0 1.084481 8.418450 4.469841 5 7 0 1.125867 11.197415 5.089306 6 7 0 2.143087 10.918425 5.935869 7 7 0 2.702428 12.622705 4.566926 8 7 0 -0.492322 7.381534 6.489979 9 7 0 3.769272 4.254714 11.990170 10 6 0 3.060278 11.796376 5.583946 11 6 0 1.480553 12.212790 4.284062 12 6 0 -0.101838 10.427953 5.115856 13 6 0 -0.055094 9.191363 4.179647 14 6 0 -1.351172 8.339221 4.373846 15 6 0 -1.368877 7.117871 3.443965 16 6 0 -1.478313 7.879557 5.803321 17 6 0 -2.193843 7.228695 8.034139 18 6 0 -0.874522 7.012768 7.765489 19 6 0 2.985383 4.722536 11.278669 20 6 0 0.121032 6.429869 8.682281 21 6 0 -0.114481 6.371367 10.060185 22 6 0 0.818195 5.810054 10.914166 23 6 0 2.013894 5.301898 10.397285 24 6 0 2.264445 5.361974 9.023818 25 6 0 1.322520 5.922463 8.178013 26 6 0 0.069755 9.649393 2.729937 27 6 0 1.178926 9.295021 1.966157 28 6 0 1.283343 9.734472 0.658323 29 6 0 0.320496 10.524928 0.057865 30 6 0 -0.791306 10.885709 0.808370 31 6 0 -0.893043 10.445734 2.114679 32 1 0 4.018726 11.847735 6.081365 33 1 0 0.825723 12.618009 3.526299 34 1 0 0.912954 7.973636 5.322942 35 1 0 -2.207705 8.974699 4.140637 36 1 0 -2.744108 7.002905 8.934749 37 1 0 -1.027588 6.782115 10.475285 38 1 0 0.628842 5.770805 11.980412 39 1 0 3.191745 4.967824 8.624682 40 1 0 1.511312 5.963687 7.112572 41 1 0 1.953985 8.677627 2.398870 42 1 0 0.440843 10.847469 -0.969074 43 1 0 -1.579813 11.502639 0.394558 44 1 0 -0.929720 11.081087 4.841280 45 1 0 -0.240094 10.104681 6.146833 46 1 0 -0.486701 6.499200 3.616875 47 1 0 -2.259817 6.513974 3.627449 48 1 0 -1.377194 7.427802 2.397709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917563 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647882 4.234222 4.799680 0.000000 5 N 5.481930 3.871708 5.596522 2.847472 0.000000 6 N 5.976825 5.175473 6.190131 3.085411 1.352495 7 N 7.665575 5.320905 5.657959 4.505878 2.188579 8 N 2.551367 5.245459 7.415747 2.764500 4.375085 9 N 9.342045 12.661568 13.163531 9.005562 10.139557 10 C 7.254334 5.838185 6.175199 4.068831 2.084555 11 C 6.630386 4.015149 5.259186 3.819477 1.343580 12 C 4.117868 2.996525 5.825856 2.421320 1.449150 13 C 4.045188 2.869731 4.882091 1.407210 2.499278 14 C 2.847101 2.994429 5.875226 2.438832 3.849270 15 C 3.697796 3.804184 5.594953 2.960219 5.057033 16 C 1.734587 4.218122 7.165868 2.938790 4.277821 17 C 1.718398 6.332672 9.531580 4.986697 5.953424 18 C 2.540047 6.338191 8.789521 4.083495 5.354884 19 C 8.187440 11.551528 12.267374 7.977051 9.148228 20 C 3.984823 7.620123 9.490331 4.756820 6.053813 21 C 4.699706 8.700225 10.839962 6.072891 7.038384 22 C 6.072311 9.922794 11.637811 6.957295 7.940234 23 C 6.758219 10.190985 11.223794 6.761012 7.982503 24 C 6.291560 9.292066 9.927142 5.610086 7.129454 25 C 4.977354 7.977259 8.988972 4.476287 6.115873 26 C 5.273538 2.370014 3.620750 2.360542 3.013033 27 C 6.427558 3.618475 2.346085 2.654379 3.657318 28 C 7.590259 4.070346 1.346305 4.037218 4.668898 29 C 7.835849 3.614009 2.350033 4.948379 5.139675 30 C 6.923879 2.343800 3.605848 4.797115 4.700970 31 C 5.610519 1.356969 4.059852 3.683378 3.672795 32 H 8.042536 6.912395 6.818204 4.792368 3.126617 33 H 6.810669 3.414287 5.070599 4.312021 2.133346 34 H 4.119033 4.772524 5.744943 0.977273 3.239239 35 H 2.847490 2.277998 6.220684 3.355038 4.117419 36 H 2.453658 7.245876 10.610175 6.049567 6.881719 37 H 4.423416 8.706332 11.364037 6.572958 7.289788 38 H 6.768951 10.780685 12.683495 7.976610 8.785356 39 H 7.115226 9.734330 9.769781 5.797420 7.454833 40 H 4.919291 7.364938 7.984450 3.632089 5.624419 41 H 6.569823 4.507258 2.584588 2.261002 3.778036 42 H 8.867455 4.502992 2.590840 5.991345 6.107020 43 H 7.360076 2.554592 4.506142 5.763560 5.427203 44 H 4.183895 2.295708 6.144182 3.359257 2.073761 45 H 3.538182 3.824544 6.766966 2.722164 2.044084 46 H 4.193723 4.642468 5.468670 2.622916 5.180894 47 H 3.433635 4.388275 6.570024 3.939668 5.961082 48 H 4.592880 3.472158 4.882125 3.366743 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445449 6.432296 0.000000 9 N 9.148994 11.236814 7.628256 0.000000 10 C 1.317531 1.358383 5.738702 9.920638 0.000000 11 C 2.200636 1.319478 5.665628 11.311645 2.087734 12 C 2.439810 3.603078 3.364723 10.017513 3.477164 13 C 3.301372 4.419052 2.967201 10.000027 4.296940 14 C 4.615415 5.900609 2.476451 10.045424 5.733860 15 C 5.743491 6.938283 3.180577 10.374771 6.788619 16 C 4.729358 6.442416 1.300655 8.885591 5.999034 17 C 6.068427 8.067861 2.302816 7.749419 7.380579 18 C 5.263804 7.382193 1.381662 6.857085 6.566939 19 C 8.224598 10.370160 6.488163 1.157399 9.081558 20 C 5.637253 7.870894 2.467399 5.383595 6.858443 21 C 6.540821 8.785790 3.729554 4.825827 7.716641 22 C 7.254946 9.500001 4.874468 3.505100 8.323115 23 C 7.174002 9.384103 5.086555 2.591376 8.151160 24 C 6.358011 8.530764 4.254260 3.505678 7.339455 25 C 5.537163 7.735460 2.876108 4.827062 6.652206 26 C 4.023325 4.375623 4.426853 11.337588 4.658125 27 C 4.395869 4.489826 5.188397 11.515009 4.783792 28 C 5.476622 5.062891 6.534334 12.830368 5.627673 29 C 6.166652 5.514154 7.205115 13.913646 6.297662 30 C 5.907874 5.417570 6.682014 13.776851 6.202429 31 C 4.903367 4.866223 5.356598 12.553535 5.430358 32 H 2.098287 2.150987 6.361091 9.624457 1.081058 33 H 3.229561 2.145914 6.159652 12.257500 3.146781 34 H 3.249721 5.038613 1.920250 8.151127 4.392319 35 H 5.092182 6.131809 3.316643 10.936987 6.147898 36 H 6.943289 8.962410 3.345266 7.701446 8.239912 37 H 6.911479 9.106823 4.065523 5.629610 8.110405 38 H 8.082539 10.305730 5.830636 3.487253 9.117794 39 H 6.613551 8.677673 4.894415 3.488349 7.476128 40 H 5.131589 7.227835 2.532284 5.640030 6.225453 41 H 4.191336 4.563362 4.939782 10.716831 4.592950 42 H 7.112026 6.238071 8.277740 14.915927 7.120670 43 H 6.701300 6.082828 7.437762 14.683439 6.967530 44 H 3.265995 3.955295 4.073846 10.944703 4.121077 45 H 2.527100 4.182701 2.756247 9.189218 3.751150 46 H 5.641195 6.969251 3.005540 9.657282 6.671620 47 H 6.641804 7.926102 3.474302 10.554111 7.748230 48 H 6.090599 6.952397 4.187100 11.338867 6.994834 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390890 1.551717 0.000000 14 C 4.799089 2.544448 1.563226 0.000000 15 C 5.897730 3.918833 2.562543 1.535152 0.000000 16 C 5.462595 2.976846 2.526401 1.506936 2.481674 17 C 7.239162 4.809169 4.825289 3.916773 4.665035 18 C 6.686325 4.391023 4.275044 3.672862 4.350978 19 C 10.358231 8.947792 8.922501 8.919793 9.277920 20 C 7.391536 5.362250 5.284938 4.937167 5.489365 21 C 8.368390 6.395501 6.522011 6.142988 6.775333 22 C 9.240781 7.469394 7.586147 7.340206 7.892881 23 C 9.242098 7.658084 7.620214 7.538622 7.942893 24 C 8.367404 6.821701 6.596247 6.599919 6.886143 25 C 7.399733 5.630723 5.345134 5.240328 5.575288 26 C 3.313104 2.515593 1.525463 2.537325 2.998017 27 C 3.738588 3.583922 2.536354 3.621037 3.662676 28 C 4.396241 4.719030 3.806062 4.763665 4.651954 29 C 4.696312 5.076519 4.348396 5.118542 5.091924 30 C 4.359233 4.386267 3.844259 4.417088 4.634280 31 C 3.669150 3.103769 2.557283 3.122677 3.614982 32 H 3.131436 4.463971 5.221959 6.637853 7.638964 33 H 1.080374 2.860666 3.597861 4.874960 5.922379 34 H 4.401348 2.663899 1.930570 2.482077 3.077279 35 H 4.910096 2.738188 2.163839 1.091726 2.153322 36 H 8.162080 5.770311 5.884823 4.952560 5.661554 37 H 8.608963 6.547719 6.810673 6.305303 7.047601 38 H 10.072656 8.327367 8.545169 8.269042 8.869971 39 H 8.617348 7.278224 6.938197 7.076300 7.229232 40 H 6.859498 5.149641 4.633959 4.619264 4.804822 41 H 4.034286 3.830413 2.733403 3.865114 3.816605 42 H 5.526349 6.123469 5.431204 6.168421 6.054742 43 H 4.999840 5.062610 4.689741 5.088637 5.345051 44 H 2.720415 1.089663 2.184899 2.813173 4.225214 45 H 3.297676 1.089281 2.176740 2.737668 4.183383 46 H 6.079502 4.222578 2.784016 2.169331 1.091277 47 H 6.848212 4.710781 3.511999 2.171237 1.091848 48 H 5.883974 4.244497 2.834325 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717580 3.027147 2.500937 3.716518 1.399110 22 C 5.973067 4.402212 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542387 4.933604 3.763194 2.452139 2.418940 25 C 4.161015 3.753898 2.487154 3.717392 1.398328 26 C 3.869693 6.254455 5.761964 10.288616 6.767448 27 C 4.877323 7.243319 6.561827 10.530611 7.377977 28 C 6.126864 8.530674 7.910491 11.866262 8.755299 29 C 6.576014 8.989327 8.553993 12.910298 9.549337 30 C 5.870133 8.219038 7.962920 12.723019 9.093147 31 C 4.531433 6.861591 6.611902 11.479368 7.764593 32 H 6.785365 7.984038 7.082164 8.879652 7.163103 33 H 5.739891 7.647425 7.230511 11.273946 8.085408 34 H 2.440855 4.190193 3.175590 7.094737 3.780941 35 H 2.120347 4.267093 4.331986 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820246 2.742039 2.723899 4.581619 2.158302 38 H 6.858818 5.066168 4.644152 2.672938 3.401457 39 H 6.184473 5.870676 4.631904 2.673275 3.401496 40 H 3.784515 4.022152 2.686834 4.590174 2.148067 41 H 4.899783 7.145637 6.290692 9.775344 6.920504 42 H 7.639176 10.054598 9.629523 13.928270 10.619139 43 H 6.510895 8.775354 8.659504 13.611565 9.864696 44 H 3.387665 5.160744 5.010515 9.858964 6.123005 45 H 2.569507 3.956053 3.547178 8.105981 4.479191 46 H 2.769337 4.791526 4.198233 8.597383 5.102204 47 H 2.685141 4.464761 4.392176 9.447885 5.588097 48 H 3.436932 5.698763 5.407217 10.257777 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031932 9.070959 9.025996 7.925374 6.718702 27 C 8.702525 9.609474 9.366222 8.152164 7.069789 28 C 10.082628 10.990893 10.725148 9.490142 8.430818 29 C 10.839173 11.846392 11.706888 10.527266 9.387413 30 C 10.316659 11.422779 11.445321 10.360639 9.133110 31 C 8.963129 10.092018 10.174030 9.140598 7.882431 32 H 7.931268 8.369765 8.092867 7.334891 6.839174 33 H 9.088245 10.046338 10.106814 9.216435 8.167961 34 H 5.105327 5.995986 5.839453 4.726922 3.539277 35 H 6.797056 8.065466 8.393867 7.543034 6.170822 36 H 2.929229 4.246291 5.260325 5.271261 4.275216 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263966 9.056669 8.681807 7.414841 6.433363 42 H 11.915890 12.912372 12.744488 11.544439 10.426037 43 H 11.040901 12.199104 12.305221 11.267219 10.007202 44 H 7.076937 8.229152 8.540086 7.772037 6.543529 45 H 5.409966 6.503173 6.798053 6.086298 4.904936 46 H 6.455318 7.445007 7.325330 6.172287 4.940637 47 H 6.782543 7.941404 8.097185 7.135604 5.821568 48 H 7.837348 8.942420 8.944951 7.838016 6.554877 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626646 5.613889 6.430986 7.190916 7.201831 33 H 3.165179 3.687960 4.092613 4.082435 3.605936 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762627 4.037355 4.989106 5.046190 4.094160 36 H 7.308995 8.318970 9.601096 10.029731 9.215619 37 H 8.331618 9.142683 10.508547 11.151171 10.504501 38 H 10.046258 10.630521 12.013689 12.839154 12.369057 39 H 8.149351 8.192193 9.477647 10.607347 10.582097 40 H 5.905083 6.139532 7.478511 8.484801 8.322939 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739793 3.987826 4.920178 4.975280 4.040012 45 H 3.460993 4.488566 5.708035 6.129144 5.423378 46 H 3.319642 3.649082 4.727904 5.433655 5.217465 47 H 4.007903 4.724306 5.633942 5.957155 5.405164 48 H 2.671985 3.194760 3.927423 4.236651 3.850504 31 32 33 34 35 31 C 0.000000 32 H 6.467277 0.000000 33 H 3.108955 4.161364 0.000000 34 H 4.434619 5.022914 4.980536 0.000000 35 H 2.827858 7.126654 4.780461 3.484033 0.000000 36 H 7.860844 8.794890 8.574638 5.230829 5.211450 37 H 9.129071 8.392397 9.261794 5.633122 6.806458 38 H 11.022875 9.122453 10.880947 7.018197 8.931574 39 H 9.437856 7.381431 9.492992 5.012911 8.081817 40 H 7.130821 6.478621 7.590217 2.756938 5.632911 41 H 3.363411 5.279537 4.250962 3.182694 4.521246 42 H 3.383811 7.969346 4.846785 6.933345 6.052373 43 H 2.132492 7.987648 4.103469 6.554138 4.562657 44 H 2.799888 5.158748 2.678225 3.644681 2.561448 45 H 4.098893 4.602181 3.784176 2.559233 3.028726 46 H 4.242268 7.414811 6.258633 2.653990 3.060111 47 H 4.428915 8.595976 6.840324 3.882240 2.514208 48 H 3.069596 7.888034 5.750200 3.754957 2.473951 36 37 38 39 40 36 H 0.000000 37 H 2.316989 0.000000 38 H 4.708601 2.455996 0.000000 39 H 6.282678 4.951682 4.298159 0.000000 40 H 4.744355 4.292282 4.950942 2.470237 0.000000 41 H 8.221586 8.815397 10.100077 7.352239 5.457143 42 H 11.091001 12.233428 13.910322 11.583516 9.503170 43 H 9.723069 11.144926 13.113508 11.541513 9.239414 44 H 6.056406 7.087506 9.033018 8.286892 6.107798 45 H 4.864522 5.513174 7.319028 6.656166 4.598686 46 H 5.799086 6.885521 8.468987 6.399548 4.061863 47 H 5.351731 6.962983 8.869534 7.555292 5.164331 48 H 6.691927 8.110879 9.929653 8.105670 5.719881 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478587 5.974382 4.513720 0.000000 45 H 4.571400 7.186901 6.069416 1.770147 0.000000 46 H 3.490849 6.387387 6.050837 4.763311 4.411463 47 H 4.893560 6.870282 5.983375 4.909284 4.829053 48 H 3.557923 5.131726 4.545104 4.417891 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299187 0.0724516 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4532521615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40162.chk" B after Tr= -0.000007 0.000006 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000025 -0.000000 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3137 1666. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1364 251. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000034 0.000000681 0.000000225 2 9 0.000000443 0.000001073 0.000000643 3 9 -0.000000341 0.000000398 -0.000000098 4 8 -0.000000134 -0.000000006 -0.000000134 5 7 0.000000702 -0.000000002 0.000000416 6 7 0.000000901 -0.000000750 0.000000253 7 7 0.000000908 -0.000000447 0.000000490 8 7 -0.000000186 -0.000000039 -0.000000017 9 7 -0.000000435 -0.000002077 -0.000001056 10 6 0.000000785 -0.000000824 0.000000286 11 6 0.000000999 -0.000000012 0.000000433 12 6 0.000000396 0.000000091 0.000000383 13 6 0.000000108 0.000000265 0.000000133 14 6 -0.000000179 0.000000643 0.000000196 15 6 -0.000000599 0.000000888 -0.000000038 16 6 -0.000000277 0.000000551 -0.000000032 17 6 -0.000000058 0.000000229 -0.000000013 18 6 -0.000000169 -0.000000113 -0.000000012 19 6 -0.000000470 -0.000001758 -0.000001025 20 6 -0.000000263 -0.000000497 -0.000000309 21 6 -0.000000112 -0.000000674 -0.000000415 22 6 -0.000000124 -0.000001085 -0.000000485 23 6 -0.000000376 -0.000001311 -0.000000730 24 6 -0.000000481 -0.000001178 -0.000000795 25 6 -0.000000420 -0.000000764 -0.000000555 26 6 -0.000000008 0.000000588 0.000000173 27 6 -0.000000168 0.000000359 0.000000002 28 6 -0.000000145 0.000000547 0.000000171 29 6 -0.000000018 0.000000979 0.000000305 30 6 0.000000154 0.000001177 0.000000521 31 6 0.000000066 0.000000948 0.000000595 32 1 0.000000982 -0.000001145 0.000000167 33 1 0.000000903 0.000000217 0.000000710 34 1 -0.000000208 -0.000000157 -0.000000166 35 1 0.000000006 0.000000943 0.000000311 36 1 -0.000000037 0.000000249 0.000000064 37 1 0.000000081 -0.000000500 -0.000000158 38 1 -0.000000038 -0.000001197 -0.000000510 39 1 -0.000000648 -0.000001361 -0.000000922 40 1 -0.000000540 -0.000000648 -0.000000565 41 1 -0.000000312 0.000000077 -0.000000169 42 1 -0.000000039 0.000001115 0.000000386 43 1 0.000000281 0.000001442 0.000000737 44 1 0.000000629 0.000000463 0.000000596 45 1 0.000000502 0.000000033 0.000000365 46 1 -0.000000725 0.000000532 -0.000000262 47 1 -0.000000736 0.000001037 -0.000000079 48 1 -0.000000632 0.000001020 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000073 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 98 110 DE= -4.37D-11 DEPred=-4.15D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00179 0.00281 0.00323 0.00416 0.00479 Eigenvalues --- 0.00859 0.01042 0.01339 0.01544 0.01663 Eigenvalues --- 0.01841 0.01964 0.02125 0.02129 0.02149 Eigenvalues --- 0.02177 0.02190 0.02220 0.02232 0.02235 Eigenvalues --- 0.02238 0.02241 0.02264 0.02269 0.02284 Eigenvalues --- 0.02290 0.02308 0.02313 0.02364 0.02518 Eigenvalues --- 0.02550 0.02783 0.03231 0.03522 0.04379 Eigenvalues --- 0.04765 0.05017 0.05216 0.05526 0.05557 Eigenvalues --- 0.05665 0.05982 0.06733 0.07021 0.07321 Eigenvalues --- 0.07521 0.08477 0.08539 0.09606 0.12749 Eigenvalues --- 0.15186 0.15430 0.15818 0.15959 0.15988 Eigenvalues --- 0.15998 0.16000 0.16004 0.16005 0.16016 Eigenvalues --- 0.16036 0.16119 0.16360 0.17266 0.17585 Eigenvalues --- 0.18895 0.19562 0.21274 0.21964 0.22026 Eigenvalues --- 0.22672 0.23059 0.23281 0.23514 0.23850 Eigenvalues --- 0.24108 0.24605 0.24846 0.24959 0.25005 Eigenvalues --- 0.25291 0.25678 0.25766 0.25994 0.26939 Eigenvalues --- 0.28399 0.29443 0.30151 0.30373 0.31624 Eigenvalues --- 0.32852 0.33271 0.34217 0.34624 0.34701 Eigenvalues --- 0.34734 0.34969 0.35045 0.35262 0.35523 Eigenvalues --- 0.35546 0.35571 0.35598 0.35622 0.35718 Eigenvalues --- 0.35932 0.36055 0.36090 0.36364 0.37035 Eigenvalues --- 0.38058 0.40748 0.41792 0.42726 0.42959 Eigenvalues --- 0.43643 0.44180 0.45826 0.46130 0.46714 Eigenvalues --- 0.47196 0.47349 0.47522 0.47768 0.48298 Eigenvalues --- 0.48663 0.48712 0.50807 0.51699 0.52053 Eigenvalues --- 0.52911 0.53715 0.55144 0.58032 0.60145 Eigenvalues --- 0.65042 0.67097 1.30946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.21904558D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65047 0.34953 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 0.00000 -0.00000 3.27789 R2 3.24730 -0.00000 -0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 -0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 -0.00000 0.00000 0.00000 2.55584 R8 2.53900 0.00000 -0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 -0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 -0.00000 0.00000 2.45788 R14 2.61096 0.00000 -0.00000 0.00000 -0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 -0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 -0.00000 0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 0.00000 -0.00000 0.00000 2.95407 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 -0.00000 0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 0.00000 2.06306 R26 2.06222 0.00000 -0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 -0.00000 -0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 -0.00000 -0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 0.00000 -0.00000 0.00000 0.00000 2.64246 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 -0.00000 -0.00000 0.00000 -0.00000 2.64230 R38 2.04778 0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R40 2.61627 0.00000 0.00000 -0.00000 0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 -0.00000 0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 0.00000 2.61191 R51 2.04718 0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 -0.00000 -0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 -0.00000 -0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 -0.00000 0.00000 -0.00000 0.00000 2.25997 A6 1.79151 -0.00000 -0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 0.00000 -0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 -0.00000 -0.00000 0.00000 -0.00000 2.15215 A12 1.92917 -0.00000 -0.00000 0.00000 -0.00000 1.92917 A13 2.14576 0.00000 -0.00000 0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 -0.00000 -0.00000 0.00000 -0.00000 1.89735 A17 1.85714 0.00000 -0.00000 0.00000 0.00000 1.85714 A18 1.92679 0.00000 0.00000 -0.00000 0.00000 1.92679 A19 1.91597 -0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 0.00000 -0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 -0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 -0.00000 0.00000 -0.00000 0.00000 1.86985 A24 1.91186 -0.00000 -0.00000 0.00000 0.00000 1.91186 A25 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A26 1.92793 0.00000 -0.00000 0.00000 -0.00000 1.92793 A27 1.94766 -0.00000 -0.00000 -0.00000 -0.00000 1.94766 A28 1.93272 -0.00000 -0.00000 -0.00000 -0.00000 1.93272 A29 1.88246 0.00000 -0.00000 0.00000 -0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90145 -0.00000 -0.00000 0.00000 0.00000 1.90145 A32 1.89019 -0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92382 -0.00000 0.00000 -0.00000 0.00000 1.92382 A34 1.92587 0.00000 -0.00000 0.00000 0.00000 1.92587 A35 1.93359 -0.00000 -0.00000 0.00000 -0.00000 1.93359 A36 1.89594 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3.13347 -0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00742 -0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D27 -3.12024 -0.00000 -0.00000 -0.00000 -0.00000 -3.12024 D28 0.01302 0.00000 -0.00000 0.00000 0.00000 0.01302 D29 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D30 0.92682 0.00000 0.00000 0.00000 0.00000 0.92682 D31 3.04193 -0.00000 0.00000 0.00000 0.00000 3.04194 D32 -1.12267 0.00000 0.00000 0.00000 0.00000 -1.12267 D33 3.05261 0.00000 0.00000 0.00000 0.00000 3.05262 D34 -1.11546 -0.00000 0.00000 0.00000 0.00000 -1.11545 D35 1.00313 0.00000 0.00000 0.00000 0.00000 1.00313 D36 -1.14027 0.00000 0.00000 0.00000 0.00000 -1.14027 D37 0.97484 -0.00000 0.00000 0.00000 0.00000 0.97485 D38 3.09342 0.00000 0.00000 0.00000 0.00000 3.09343 D39 -1.05503 0.00000 0.00000 0.00000 0.00000 -1.05502 D40 1.07485 0.00000 0.00000 0.00000 0.00000 1.07485 D41 3.14028 0.00000 0.00000 0.00000 0.00000 3.14029 D42 3.11865 0.00000 0.00000 0.00000 0.00001 3.11866 D43 -1.03466 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 0.000010 0.000004 NO Predicted change in Energy=-1.430952D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978053 7.926417 6.673588 2 9 0 -1.989416 10.819164 2.821708 3 9 0 2.367576 9.376290 -0.054890 4 8 0 1.084482 8.418443 4.469836 5 7 0 1.125867 11.197408 5.089309 6 7 0 2.143091 10.918414 5.935865 7 7 0 2.702423 12.622704 4.566931 8 7 0 -0.492324 7.381525 6.489974 9 7 0 3.769273 4.254733 11.990179 10 6 0 3.060279 11.796369 5.583944 11 6 0 1.480547 12.212788 4.284069 12 6 0 -0.101836 10.427943 5.115860 13 6 0 -0.055093 9.191357 4.179645 14 6 0 -1.351171 8.339215 4.373841 15 6 0 -1.368872 7.117865 3.443959 16 6 0 -1.478313 7.879550 5.803316 17 6 0 -2.193843 7.228696 8.034136 18 6 0 -0.874523 7.012764 7.765486 19 6 0 2.985384 4.722549 11.278675 20 6 0 0.121030 6.429868 8.682279 21 6 0 -0.114479 6.371379 10.060185 22 6 0 0.818198 5.810071 10.914168 23 6 0 2.013893 5.301905 10.397288 24 6 0 2.264440 5.361967 9.023820 25 6 0 1.322515 5.922452 8.178013 26 6 0 0.069755 9.649394 2.729937 27 6 0 1.178923 9.295021 1.966153 28 6 0 1.283340 9.734479 0.658321 29 6 0 0.320495 10.524941 0.057869 30 6 0 -0.791305 10.885722 0.808378 31 6 0 -0.893042 10.445740 2.114684 32 1 0 4.018729 11.847727 6.081359 33 1 0 0.825714 12.618011 3.526312 34 1 0 0.912955 7.973626 5.322934 35 1 0 -2.207703 8.974692 4.140630 36 1 0 -2.744108 7.002910 8.934748 37 1 0 -1.027583 6.782136 10.475284 38 1 0 0.628848 5.770833 11.980415 39 1 0 3.191737 4.967810 8.624684 40 1 0 1.511304 5.963665 7.112571 41 1 0 1.953981 8.677622 2.398862 42 1 0 0.440841 10.847487 -0.969069 43 1 0 -1.579811 11.502657 0.394569 44 1 0 -0.929720 11.081077 4.841289 45 1 0 -0.240088 10.104667 6.146836 46 1 0 -0.486696 6.499194 3.616871 47 1 0 -2.259812 6.513967 3.627441 48 1 0 -1.377187 7.427797 2.397704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917557 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647882 4.234222 4.799681 0.000000 5 N 5.481924 3.871702 5.596525 2.847474 0.000000 6 N 5.976822 5.175466 6.190128 3.085410 1.352495 7 N 7.665568 5.320895 5.657963 4.505882 2.188579 8 N 2.551367 5.245457 7.415750 2.764502 4.375085 9 N 9.342046 12.661561 13.163540 9.005562 10.139544 10 C 7.254331 5.838176 6.175198 4.068833 2.084555 11 C 6.630377 4.015139 5.259193 3.819481 1.343580 12 C 4.117861 2.996522 5.825858 2.421320 1.449150 13 C 4.045185 2.869730 4.882091 1.407210 2.499278 14 C 2.847101 2.994432 5.875224 2.438831 3.849270 15 C 3.697800 3.804193 5.594951 2.960215 5.057032 16 C 1.734587 4.218121 7.165868 2.938792 4.277820 17 C 1.718397 6.332666 9.531582 4.986698 5.953416 18 C 2.540047 6.338186 8.789524 4.083496 5.354879 19 C 8.187440 11.551521 12.267382 7.977051 9.148215 20 C 3.984823 7.620118 9.490337 4.756822 6.053807 21 C 4.699706 8.700214 10.839964 6.072889 7.038368 22 C 6.072311 9.922783 11.637814 6.957294 7.940217 23 C 6.758219 10.190978 11.223801 6.761013 7.982493 24 C 6.291560 9.292066 9.927154 5.610090 7.129453 25 C 4.977354 7.977260 8.988984 4.476294 6.115875 26 C 5.273535 2.370014 3.620750 2.360542 3.013031 27 C 6.427556 3.618475 2.346085 2.654380 3.657320 28 C 7.590257 4.070346 1.346305 4.037219 4.668898 29 C 7.835846 3.614009 2.350033 4.948380 5.139671 30 C 6.923876 2.343800 3.605848 4.797116 4.700964 31 C 5.610514 1.356969 4.059852 3.683378 3.672790 32 H 8.042535 6.912386 6.818200 4.792369 3.126616 33 H 6.810657 3.414276 5.070611 4.312027 2.133346 34 H 4.119034 4.772523 5.744944 0.977272 3.239241 35 H 2.847490 2.278000 6.220679 3.355037 4.117420 36 H 2.453658 7.245868 10.610176 6.049568 6.881709 37 H 4.423415 8.706316 11.364035 6.572954 7.289767 38 H 6.768950 10.780671 12.683495 7.976606 8.785334 39 H 7.115226 9.734333 9.769798 5.797427 7.454837 40 H 4.919291 7.364945 7.984466 3.632101 5.624430 41 H 6.569822 4.507258 2.584588 2.261003 3.778041 42 H 8.867452 4.502992 2.590840 5.991345 6.107016 43 H 7.360072 2.554592 4.506142 5.763561 5.427196 44 H 4.183882 2.295706 6.144187 3.359258 2.073761 45 H 3.538176 3.824543 6.766967 2.722163 2.044084 46 H 4.193727 4.642477 5.468672 2.622912 5.180893 47 H 3.433642 4.388284 6.570021 3.939665 5.961082 48 H 4.592884 3.472171 4.882119 3.366738 5.264976 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445451 6.432298 0.000000 9 N 9.148980 11.236802 7.628256 0.000000 10 C 1.317531 1.358383 5.738704 9.920625 0.000000 11 C 2.200636 1.319478 5.665628 11.311633 2.087733 12 C 2.439810 3.603078 3.364719 10.017499 3.477164 13 C 3.301371 4.419053 2.967201 10.000024 4.296939 14 C 4.615415 5.900609 2.476450 10.045424 5.733861 15 C 5.743489 6.938283 3.180575 10.374774 6.788617 16 C 4.729359 6.442415 1.300655 8.885591 5.999035 17 C 6.068424 8.067854 2.302816 7.749419 7.380575 18 C 5.263802 7.382190 1.381662 6.857085 6.566938 19 C 8.224585 10.370150 6.488163 1.157399 9.081547 20 C 5.637249 7.870890 2.467399 5.383595 6.858441 21 C 6.540807 8.785775 3.729553 4.825827 7.716627 22 C 7.254930 9.499984 4.874467 3.505099 8.323100 23 C 7.173992 9.384095 5.086555 2.591376 8.151151 24 C 6.358010 8.530767 4.254261 3.505678 7.339457 25 C 5.537166 7.735466 2.876110 4.827062 6.652212 26 C 4.023322 4.375622 4.426854 11.337587 4.658122 27 C 4.395866 4.489830 5.188399 11.515012 4.783791 28 C 5.476619 5.062892 6.534336 12.830373 5.627670 29 C 6.166646 5.514149 7.205117 13.913648 6.297655 30 C 5.907866 5.417561 6.682015 13.776849 6.202420 31 C 4.903361 4.866215 5.356599 12.553531 5.430350 32 H 2.098287 2.150987 6.361094 9.624445 1.081058 33 H 3.229561 2.145914 6.159651 12.257488 3.146780 34 H 3.249723 5.038618 1.920253 8.151127 4.392323 35 H 5.092185 6.131808 3.316644 10.936987 6.147899 36 H 6.943284 8.962400 3.345266 7.701447 8.239906 37 H 6.911461 9.106801 4.065521 5.629609 8.110386 38 H 8.082518 10.305707 5.830635 3.487252 9.117773 39 H 6.613554 8.677684 4.894417 3.488349 7.476136 40 H 5.131601 7.227852 2.532287 5.640030 6.225469 41 H 4.191337 4.563372 4.939785 10.716837 4.592954 42 H 7.112019 6.238064 8.277742 14.915930 7.120661 43 H 6.701292 6.082815 7.437763 14.683435 6.967519 44 H 3.265996 3.955294 4.073839 10.944685 4.121077 45 H 2.527101 4.182701 2.756242 9.189198 3.751150 46 H 5.641190 6.969252 3.005538 9.657286 6.671617 47 H 6.641802 7.926102 3.474301 10.554117 7.748229 48 H 6.090595 6.952397 4.187099 11.338870 6.994830 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390891 1.551717 0.000000 14 C 4.799090 2.544448 1.563226 0.000000 15 C 5.897731 3.918833 2.562542 1.535151 0.000000 16 C 5.462593 2.976843 2.526401 1.506936 2.481674 17 C 7.239152 4.809159 4.825287 3.916773 4.665039 18 C 6.686320 4.391015 4.275042 3.672862 4.350979 19 C 10.358220 8.947778 8.922498 8.919793 9.277922 20 C 7.391530 5.362241 5.284937 4.937167 5.489367 21 C 8.368374 6.395484 6.522005 6.142987 6.775336 22 C 9.240764 7.469377 7.586141 7.340205 7.892884 23 C 9.242089 7.658072 7.620211 7.538622 7.942895 24 C 8.367405 6.821695 6.596248 6.599920 6.886144 25 C 7.399737 5.630720 5.345137 5.240330 5.575288 26 C 3.313104 2.515593 1.525463 2.537325 2.998018 27 C 3.738593 3.583924 2.536354 3.621036 3.662674 28 C 4.396244 4.719031 3.806062 4.763664 4.651954 29 C 4.696309 5.076519 4.348396 5.118543 5.091929 30 C 4.359226 4.386266 3.844259 4.417089 4.634288 31 C 3.669144 3.103768 2.557283 3.122679 3.614989 32 H 3.131435 4.463971 5.221958 6.637853 7.638961 33 H 1.080374 2.860666 3.597863 4.874960 5.922381 34 H 4.401352 2.663898 1.930569 2.482075 3.077273 35 H 4.910096 2.738191 2.163839 1.091726 2.153322 36 H 8.162068 5.770299 5.884820 4.952560 5.661559 37 H 8.608940 6.547698 6.810664 6.305300 7.047604 38 H 10.072632 8.327346 8.545161 8.269040 8.869975 39 H 8.617356 7.278223 6.938201 7.076302 7.229233 40 H 6.859512 5.149646 4.633967 4.619268 4.804820 41 H 4.034296 3.830416 2.733403 3.865112 3.816599 42 H 5.526346 6.123469 5.431204 6.168422 6.054747 43 H 4.999829 5.062608 4.689741 5.088639 5.345061 44 H 2.720415 1.089663 2.184899 2.813172 4.225215 45 H 3.297676 1.089281 2.176740 2.737670 4.183382 46 H 6.079503 4.222577 2.784015 2.169331 1.091277 47 H 6.848213 4.710781 3.511999 2.171237 1.091848 48 H 5.883975 4.244498 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717579 3.027147 2.500937 3.716518 1.399110 22 C 5.973066 4.402213 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933603 3.763194 2.452139 2.418940 25 C 4.161016 3.753898 2.487154 3.717392 1.398328 26 C 3.869692 6.254453 5.761964 10.288615 6.767448 27 C 4.877323 7.243319 6.561829 10.530615 7.377980 28 C 6.126864 8.530674 7.910492 11.866267 8.755303 29 C 6.576014 8.989325 8.553994 12.910300 9.549338 30 C 5.870133 8.219035 7.962919 12.723018 9.093147 31 C 4.531433 6.861587 6.611900 11.479365 7.764591 32 H 6.785367 7.984037 7.082165 8.879642 7.163103 33 H 5.739887 7.647413 7.230505 11.273935 8.085400 34 H 2.440856 4.190195 3.175593 7.094737 3.780943 35 H 2.120347 4.267093 4.331987 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820245 2.742040 2.723898 4.581619 2.158302 38 H 6.858817 5.066169 4.644152 2.672938 3.401457 39 H 6.184474 5.870676 4.631904 2.673275 3.401496 40 H 3.784517 4.022151 2.686834 4.590175 2.148067 41 H 4.899783 7.145639 6.290694 9.775350 6.920509 42 H 7.639176 10.054597 9.629524 13.928273 10.619142 43 H 6.510895 8.775350 8.659502 13.611562 9.864694 44 H 3.387658 5.160728 5.010503 9.858947 6.122992 45 H 2.569504 3.956042 3.547167 8.105962 4.479177 46 H 2.769337 4.791530 4.198234 8.597386 5.102205 47 H 2.685143 4.464768 4.392179 9.447890 5.588101 48 H 3.436932 5.698766 5.407218 10.257779 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031927 9.070954 9.025996 7.925379 6.718707 27 C 8.702524 9.609473 9.366226 8.152172 7.069798 28 C 10.082627 10.990893 10.725152 9.490152 8.430827 29 C 10.839169 11.846389 11.706890 10.527274 9.387421 30 C 10.316652 11.422773 11.445320 10.360643 9.133116 31 C 8.963122 10.092011 10.174027 9.140601 7.882435 32 H 7.931257 8.369751 8.092860 7.334894 6.839182 33 H 9.088227 10.046319 10.106804 9.216436 8.167965 34 H 5.105326 5.995986 5.839454 4.726926 3.539283 35 H 6.797055 8.065465 8.393867 7.543036 6.170824 36 H 2.929230 4.246292 5.260325 5.271260 4.275215 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263967 9.056671 8.681813 7.414851 6.433373 42 H 11.915887 12.912370 12.744491 11.544448 10.426045 43 H 11.040894 12.199096 12.305219 11.267222 10.007206 44 H 7.076916 8.229130 8.540071 7.772029 6.543523 45 H 5.409946 6.503152 6.798036 6.086288 4.904929 46 H 6.455321 7.445011 7.325333 6.172287 4.940637 47 H 6.782549 7.941411 8.097189 7.135605 5.821568 48 H 7.837350 8.942422 8.944953 7.838017 6.554878 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626642 5.613887 6.430981 7.190906 7.201820 33 H 3.165182 3.687969 4.092622 4.082436 3.605931 34 H 3.200441 3.617292 4.999641 5.880572 5.636136 35 H 2.762624 4.037351 4.989102 5.046186 4.094158 36 H 7.308993 8.318970 9.601096 10.029729 9.215615 37 H 8.331609 9.142678 10.508542 11.151163 10.504491 38 H 10.046251 10.630519 12.013686 12.839148 12.369048 39 H 8.149359 8.192205 9.477661 10.607359 10.582106 40 H 5.905094 6.139546 7.478525 8.484815 8.322950 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739795 3.987829 4.920182 4.975283 4.040012 45 H 3.460993 4.488567 5.708035 6.129144 5.423378 46 H 3.319646 3.649083 4.727908 5.433662 5.217475 47 H 4.007904 4.724303 5.633941 5.957158 5.405171 48 H 2.671986 3.194755 3.927421 4.236655 3.850514 31 32 33 34 35 31 C 0.000000 32 H 6.467269 0.000000 33 H 3.108950 4.161364 0.000000 34 H 4.434619 5.022917 4.980540 0.000000 35 H 2.827857 7.126656 4.780459 3.484033 0.000000 36 H 7.860839 8.794887 8.574623 5.230831 5.211451 37 H 9.129059 8.392380 9.261769 5.633120 6.806455 38 H 11.022865 9.122433 10.880922 7.018195 8.931571 39 H 9.437862 7.381441 9.493000 5.012917 8.081820 40 H 7.130831 6.478639 7.590231 2.756948 5.632915 41 H 3.363411 5.279539 4.250976 3.182695 4.521241 42 H 3.383811 7.969335 4.846786 6.933346 6.052369 43 H 2.132492 7.987635 4.103459 6.554138 4.562656 44 H 2.799888 5.158748 2.678224 3.644679 2.561450 45 H 4.098893 4.602181 3.784175 2.559230 3.028732 46 H 4.242276 7.414807 6.258638 2.653983 3.060111 47 H 4.428920 8.595975 6.840325 3.882235 2.514208 48 H 3.069605 7.888029 5.750204 3.754950 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316992 0.000000 38 H 4.708603 2.455996 0.000000 39 H 6.282677 4.951682 4.298159 0.000000 40 H 4.744354 4.292281 4.950942 2.470237 0.000000 41 H 8.221588 8.815394 10.100077 7.352252 5.457158 42 H 11.090999 12.233420 13.910316 11.583529 9.503184 43 H 9.723063 11.144913 13.113497 11.541521 9.239425 44 H 6.056389 7.087479 9.032992 8.286889 6.107800 45 H 4.864510 5.513150 7.319003 6.656160 4.598686 46 H 5.799091 6.885524 8.468992 6.399547 4.061861 47 H 5.351739 6.962992 8.869543 7.555292 5.164327 48 H 6.691931 8.110881 9.929656 8.105670 5.719880 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478591 5.974385 4.513720 0.000000 45 H 4.571401 7.186902 6.069416 1.770147 0.000000 46 H 3.490845 6.387396 6.050848 4.763310 4.411459 47 H 4.893553 6.870286 5.983384 4.909284 4.829054 48 H 3.557912 5.131731 4.545117 4.417894 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724517 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4535723308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000007 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1842. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1474. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2427 565. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000083 0.000000697 0.000000236 2 9 0.000000359 0.000001092 0.000000646 3 9 -0.000000313 0.000000405 -0.000000086 4 8 -0.000000092 -0.000000016 -0.000000110 5 7 0.000000697 -0.000000087 0.000000362 6 7 0.000000663 -0.000000505 0.000000221 7 7 0.000001071 -0.000000536 0.000000413 8 7 -0.000000224 0.000000156 -0.000000046 9 7 -0.000000465 -0.000002137 -0.000001129 10 6 0.000000983 -0.000000766 0.000000353 11 6 0.000000779 -0.000000225 0.000000559 12 6 0.000000550 0.000000208 0.000000327 13 6 0.000000018 0.000000334 0.000000116 14 6 -0.000000137 0.000000680 0.000000121 15 6 -0.000000632 0.000000814 -0.000000075 16 6 -0.000000128 0.000000339 0.000000136 17 6 -0.000000029 0.000000260 0.000000036 18 6 -0.000000139 -0.000000122 -0.000000189 19 6 -0.000000474 -0.000001701 -0.000000977 20 6 -0.000000227 -0.000000481 -0.000000390 21 6 -0.000000087 -0.000000700 -0.000000336 22 6 -0.000000148 -0.000001134 -0.000000546 23 6 -0.000000361 -0.000001343 -0.000000739 24 6 -0.000000494 -0.000001124 -0.000000745 25 6 -0.000000422 -0.000000726 -0.000000535 26 6 0.000000007 0.000000575 0.000000197 27 6 -0.000000166 0.000000412 0.000000085 28 6 -0.000000228 0.000000592 0.000000155 29 6 -0.000000015 0.000000943 0.000000319 30 6 0.000000123 0.000001117 0.000000561 31 6 0.000000189 0.000000881 0.000000496 32 1 0.000000997 -0.000001109 0.000000211 33 1 0.000000950 0.000000208 0.000000683 34 1 -0.000000142 -0.000000169 -0.000000095 35 1 -0.000000032 0.000000945 0.000000359 36 1 -0.000000066 0.000000221 0.000000069 37 1 0.000000027 -0.000000530 -0.000000151 38 1 -0.000000082 -0.000001261 -0.000000527 39 1 -0.000000637 -0.000001328 -0.000000933 40 1 -0.000000509 -0.000000597 -0.000000572 41 1 -0.000000282 0.000000120 -0.000000147 42 1 -0.000000054 0.000001097 0.000000390 43 1 0.000000264 0.000001407 0.000000719 44 1 0.000000613 0.000000463 0.000000580 45 1 0.000000514 0.000000033 0.000000323 46 1 -0.000000752 0.000000557 -0.000000265 47 1 -0.000000753 0.000001028 -0.000000074 48 1 -0.000000631 0.000001014 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002137 RMS 0.000000612 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 0.000000061 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 98 111 DE= 3.73D-11 DEPred=-1.43D-11 R=-2.61D+00 Trust test=-2.61D+00 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00188 0.00266 0.00294 0.00457 0.00580 Eigenvalues --- 0.00854 0.01027 0.01352 0.01603 0.01663 Eigenvalues --- 0.01839 0.01962 0.02123 0.02130 0.02133 Eigenvalues --- 0.02177 0.02191 0.02221 0.02232 0.02236 Eigenvalues --- 0.02238 0.02243 0.02264 0.02268 0.02284 Eigenvalues --- 0.02294 0.02306 0.02322 0.02367 0.02519 Eigenvalues --- 0.02553 0.02845 0.03242 0.03514 0.04391 Eigenvalues --- 0.04770 0.05072 0.05228 0.05529 0.05559 Eigenvalues --- 0.05660 0.05996 0.06738 0.07027 0.07335 Eigenvalues --- 0.07538 0.08496 0.08543 0.09606 0.12728 Eigenvalues --- 0.15168 0.15472 0.15832 0.15960 0.15989 Eigenvalues --- 0.15998 0.16001 0.16004 0.16007 0.16016 Eigenvalues --- 0.16036 0.16120 0.16375 0.17322 0.17600 Eigenvalues --- 0.18887 0.19603 0.21442 0.21999 0.22038 Eigenvalues --- 0.22740 0.23067 0.23323 0.23511 0.23862 Eigenvalues --- 0.24119 0.24604 0.24844 0.24964 0.25003 Eigenvalues --- 0.25255 0.25733 0.25775 0.26007 0.27045 Eigenvalues --- 0.28437 0.29455 0.30103 0.30388 0.31671 Eigenvalues --- 0.32860 0.33298 0.34235 0.34626 0.34698 Eigenvalues --- 0.34724 0.34996 0.35045 0.35269 0.35523 Eigenvalues --- 0.35548 0.35573 0.35598 0.35617 0.35722 Eigenvalues --- 0.35932 0.36054 0.36088 0.36364 0.36991 Eigenvalues --- 0.38086 0.40769 0.41798 0.42717 0.42994 Eigenvalues --- 0.43633 0.44179 0.45913 0.46134 0.46734 Eigenvalues --- 0.47196 0.47348 0.47551 0.47768 0.48326 Eigenvalues --- 0.48680 0.48715 0.50727 0.51750 0.52056 Eigenvalues --- 0.52915 0.53707 0.55132 0.57907 0.60175 Eigenvalues --- 0.64876 0.67082 1.31000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-8.11793460D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87916551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 -0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 -0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 -0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 -0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 0.00000 0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 -0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 -0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 0.00000 0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86985 0.00000 0.00000 -0.00000 -0.00000 1.86985 A24 1.91186 0.00000 0.00000 0.00000 0.00000 1.91186 A25 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A26 1.92793 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 -0.00000 0.00000 0.00000 0.00000 1.94766 A28 1.93272 0.00000 0.00000 0.00000 0.00000 1.93272 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90145 0.00000 0.00000 -0.00000 -0.00000 1.90145 A32 1.89020 0.00000 0.00000 -0.00000 -0.00000 1.89019 A33 1.92382 -0.00000 0.00000 -0.00000 -0.00000 1.92382 A34 1.92587 -0.00000 0.00000 0.00000 0.00000 1.92587 A35 1.93359 -0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A37 1.89557 0.00000 0.00000 0.00000 0.00000 1.89557 A38 1.88809 0.00000 0.00000 0.00000 0.00000 1.88809 A39 1.98330 0.00000 0.00000 -0.00000 -0.00000 1.98330 A40 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0.00000 0.00000 0.00000 0.00061 D121 3.13817 0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 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 0.000019 0.000004 NO Predicted change in Energy=-1.597157D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978055 7.926412 6.673591 2 9 0 -1.989422 10.819160 2.821701 3 9 0 2.367573 9.376283 -0.054890 4 8 0 1.084481 8.418452 4.469839 5 7 0 1.125871 11.197413 5.089308 6 7 0 2.143085 10.918423 5.935879 7 7 0 2.702446 12.622686 4.566923 8 7 0 -0.492321 7.381538 6.489980 9 7 0 3.769273 4.254722 11.990175 10 6 0 3.060284 11.796364 5.583953 11 6 0 1.480569 12.212777 4.284056 12 6 0 -0.101837 10.427955 5.115855 13 6 0 -0.055095 9.191365 4.179646 14 6 0 -1.351172 8.339224 4.373847 15 6 0 -1.368879 7.117874 3.443965 16 6 0 -1.478313 7.879558 5.803322 17 6 0 -2.193844 7.228690 8.034137 18 6 0 -0.874522 7.012768 7.765489 19 6 0 2.985384 4.722543 11.278672 20 6 0 0.121032 6.429871 8.682281 21 6 0 -0.114490 6.371351 10.060183 22 6 0 0.818186 5.810040 10.914166 23 6 0 2.013894 5.301903 10.397288 24 6 0 2.264455 5.361996 9.023823 25 6 0 1.322529 5.922483 8.178017 26 6 0 0.069752 9.649395 2.729936 27 6 0 1.178921 9.295021 1.966153 28 6 0 1.283336 9.734473 0.658319 29 6 0 0.320489 10.524928 0.057863 30 6 0 -0.791312 10.885710 0.808370 31 6 0 -0.893047 10.445736 2.114679 32 1 0 4.018729 11.847721 6.081377 33 1 0 0.825747 12.617994 3.526285 34 1 0 0.912955 7.973639 5.322940 35 1 0 -2.207705 8.974702 4.140638 36 1 0 -2.744110 7.002897 8.934746 37 1 0 -1.027605 6.782085 10.475282 38 1 0 0.628826 5.770778 11.980410 39 1 0 3.191762 4.967860 8.624690 40 1 0 1.511329 5.963718 7.112578 41 1 0 1.953981 8.677628 2.398865 42 1 0 0.440833 10.847469 -0.969077 43 1 0 -1.579821 11.502641 0.394559 44 1 0 -0.929716 11.081092 4.841278 45 1 0 -0.240096 10.104684 6.146832 46 1 0 -0.486701 6.499204 3.616872 47 1 0 -2.259817 6.513976 3.627452 48 1 0 -1.377200 7.427806 2.397710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917564 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647884 4.234222 4.799681 0.000000 5 N 5.481935 3.871714 5.596526 2.847468 0.000000 6 N 5.976824 5.175478 6.190145 3.085412 1.352495 7 N 7.665581 5.320914 5.657952 4.505864 2.188579 8 N 2.551367 5.245458 7.415749 2.764501 4.375081 9 N 9.342045 12.661569 13.163538 9.005565 10.139551 10 C 7.254335 5.838193 6.175208 4.068825 2.084555 11 C 6.630394 4.015157 5.259175 3.819463 1.343579 12 C 4.117875 2.996525 5.825857 2.421320 1.449150 13 C 4.045190 2.869730 4.882091 1.407210 2.499278 14 C 2.847101 2.994428 5.875225 2.438832 3.849269 15 C 3.697792 3.804183 5.594951 2.960220 5.057032 16 C 1.734587 4.218122 7.165869 2.938791 4.277820 17 C 1.718397 6.332673 9.531582 4.986700 5.953427 18 C 2.540047 6.338191 8.789523 4.083497 5.354883 19 C 8.187439 11.551528 12.267381 7.977054 9.148222 20 C 3.984823 7.620123 9.490335 4.756823 6.053810 21 C 4.699705 8.700230 10.839971 6.072899 7.038392 22 C 6.072310 9.922798 11.637821 6.957303 7.940241 23 C 6.758219 10.190985 11.223800 6.761016 7.982498 24 C 6.291561 9.292062 9.927143 5.610083 7.129437 25 C 4.977355 7.977255 8.988972 4.476284 6.115855 26 C 5.273539 2.370014 3.620750 2.360542 3.013036 27 C 6.427559 3.618475 2.346085 2.654380 3.657321 28 C 7.590259 4.070346 1.346305 4.037219 4.668902 29 C 7.835849 3.614009 2.350033 4.948380 5.139680 30 C 6.923879 2.343800 3.605849 4.797116 4.700976 31 C 5.610519 1.356969 4.059852 3.683378 3.672800 32 H 8.042535 6.912402 6.818218 4.792363 3.126617 33 H 6.810681 3.414296 5.070575 4.312005 2.133346 34 H 4.119035 4.772523 5.744944 0.977273 3.239234 35 H 2.847490 2.277996 6.220683 3.355038 4.117420 36 H 2.453657 7.245877 10.610176 6.049571 6.881723 37 H 4.423414 8.706340 11.364049 6.572971 7.289807 38 H 6.768949 10.780692 12.683507 7.976620 8.785369 39 H 7.115227 9.734323 9.769779 5.797413 7.454807 40 H 4.919294 7.364930 7.984445 3.632078 5.624390 41 H 6.569824 4.507258 2.584588 2.261003 3.778037 42 H 8.867454 4.502992 2.590840 5.991345 6.107026 43 H 7.360076 2.554592 4.506142 5.763561 5.427209 44 H 4.183906 2.295708 6.144180 3.359258 2.073762 45 H 3.538187 3.824541 6.766968 2.722166 2.044084 46 H 4.193721 4.642465 5.468666 2.622915 5.180890 47 H 3.433628 4.388275 6.570022 3.939667 5.961081 48 H 4.592876 3.472156 4.882124 3.366746 5.264979 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445442 6.432288 0.000000 9 N 9.148983 11.236797 7.628257 0.000000 10 C 1.317531 1.358383 5.738692 9.920621 0.000000 11 C 2.200636 1.319478 5.665622 11.311635 2.087734 12 C 2.439810 3.603078 3.364723 10.017513 3.477163 13 C 3.301375 4.419047 2.967202 10.000029 4.296939 14 C 4.615414 5.900605 2.476451 10.045425 5.733858 15 C 5.743492 6.938276 3.180579 10.374774 6.788616 16 C 4.729354 6.442413 1.300655 8.885592 5.999029 17 C 6.068424 8.067864 2.302816 7.749418 7.380577 18 C 5.263798 7.382189 1.381663 6.857085 6.566932 19 C 8.224587 10.370144 6.488163 1.157399 9.081541 20 C 5.637245 7.870885 2.467399 5.383595 6.858433 21 C 6.540825 8.785797 3.729555 4.825827 7.716644 22 C 7.254948 9.500003 4.874469 3.505100 8.323115 23 C 7.173992 9.384089 5.086556 2.591376 8.151144 24 C 6.357988 8.530733 4.254259 3.505677 7.339424 25 C 5.537139 7.735431 2.876107 4.827062 6.652176 26 C 4.023334 4.375621 4.426854 11.337591 4.658130 27 C 4.395880 4.489819 5.188399 11.515014 4.783797 28 C 5.476636 5.062888 6.534335 12.830374 5.627682 29 C 6.166666 5.514157 7.205116 13.913650 6.297674 30 C 5.907885 5.417577 6.682014 13.776854 6.202441 31 C 4.903376 4.866228 5.356599 12.553537 5.430366 32 H 2.098286 2.150987 6.361079 9.624435 1.081058 33 H 3.229561 2.145914 6.159648 12.257491 3.146780 34 H 3.249718 5.038599 1.920252 8.151129 4.392309 35 H 5.092181 6.131809 3.316643 10.936988 6.147897 36 H 6.943286 8.962415 3.345266 7.701446 8.239911 37 H 6.911493 9.106844 4.065526 5.629609 8.110421 38 H 8.082548 10.305742 5.830637 3.487253 9.117803 39 H 6.613518 8.677630 4.894414 3.488348 7.476084 40 H 5.131553 7.227792 2.532282 5.640029 6.225409 41 H 4.191347 4.563349 4.939784 10.716837 4.592952 42 H 7.112040 6.238075 8.277741 14.915932 7.120683 43 H 6.701311 6.082839 7.437762 14.683441 6.967543 44 H 3.265994 3.955298 4.073848 10.944705 4.121078 45 H 2.527098 4.182702 2.756247 9.189219 3.751149 46 H 5.641193 6.969239 3.005544 9.657288 6.671613 47 H 6.641802 7.926096 3.474301 10.554112 7.748226 48 H 6.090604 6.952393 4.187103 11.338872 6.994835 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390884 1.551717 0.000000 14 C 4.799087 2.544448 1.563226 0.000000 15 C 5.897724 3.918833 2.562542 1.535152 0.000000 16 C 5.462594 2.976848 2.526402 1.506936 2.481674 17 C 7.239167 4.809175 4.825292 3.916773 4.665033 18 C 6.686324 4.391026 4.275046 3.672863 4.350978 19 C 10.358221 8.947792 8.922503 8.919794 9.277923 20 C 7.391531 5.362252 5.284940 4.937168 5.489366 21 C 8.368400 6.395513 6.522018 6.142991 6.775333 22 C 9.240787 7.469404 7.586154 7.340208 7.892882 23 C 9.242090 7.658085 7.620216 7.538623 7.942896 24 C 8.367381 6.821693 6.596243 6.599919 6.886148 25 C 7.399710 5.630714 5.345130 5.240328 5.575293 26 C 3.313098 2.515593 1.525464 2.537325 2.998015 27 C 3.738577 3.583922 2.536354 3.621037 3.662675 28 C 4.396232 4.719031 3.806062 4.763665 4.651952 29 C 4.696310 5.076519 4.348397 5.118542 5.091922 30 C 4.359236 4.386267 3.844259 4.417087 4.634279 31 C 3.669152 3.103769 2.557283 3.122676 3.614981 32 H 3.131436 4.463970 5.221958 6.637850 7.638961 33 H 1.080374 2.860666 3.597853 4.874957 5.922372 34 H 4.401336 2.663899 1.930569 2.482076 3.077279 35 H 4.910098 2.738188 2.163838 1.091726 2.153322 36 H 8.162088 5.770318 5.884825 4.952560 5.661551 37 H 8.608985 6.547738 6.810685 6.305306 7.047598 38 H 10.072670 8.327381 8.545178 8.269045 8.869971 39 H 8.617314 7.278211 6.938190 7.076299 7.229240 40 H 6.859462 5.149623 4.633948 4.619263 4.804830 41 H 4.034271 3.830413 2.733403 3.865114 3.816604 42 H 5.526348 6.123470 5.431204 6.168421 6.054741 43 H 4.999846 5.062610 4.689741 5.088636 5.345050 44 H 2.720419 1.089663 2.184900 2.813176 4.225216 45 H 3.297678 1.089281 2.176740 2.737666 4.183381 46 H 6.079490 4.222577 2.784013 2.169331 1.091277 47 H 6.848208 4.710781 3.511999 2.171237 1.091848 48 H 5.883969 4.244498 2.834326 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473568 4.226196 0.000000 21 C 4.717581 3.027145 2.500937 3.716518 1.399110 22 C 5.973067 4.402210 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542387 4.933605 3.763194 2.452139 2.418940 25 C 4.161014 3.753900 2.487154 3.717392 1.398328 26 C 3.869694 6.254457 5.761966 10.288619 6.767451 27 C 4.877324 7.243321 6.561830 10.530616 7.377980 28 C 6.126864 8.530676 7.910493 11.866268 8.755302 29 C 6.576015 8.989328 8.553995 12.910302 9.549339 30 C 5.870133 8.219039 7.962921 12.723022 9.093149 31 C 4.531433 6.861592 6.611903 11.479370 7.764594 32 H 6.785359 7.984033 7.082154 8.879630 7.163089 33 H 5.739892 7.647435 7.230514 11.273938 8.085406 34 H 2.440856 4.190195 3.175593 7.094740 3.780944 35 H 2.120347 4.267093 4.331987 9.797988 5.703131 36 H 3.489498 1.079292 2.205135 6.597053 2.932770 37 H 4.820248 2.742035 2.723899 4.581619 2.158303 38 H 6.858819 5.066166 4.644152 2.672939 3.401457 39 H 6.184472 5.870678 4.631904 2.673274 3.401496 40 H 3.784515 4.022155 2.686835 4.590174 2.148067 41 H 4.899783 7.145639 6.290695 9.775349 6.920508 42 H 7.639176 10.054599 9.629525 13.928275 10.619142 43 H 6.510895 8.775354 8.659505 13.611567 9.864697 44 H 3.387670 5.160753 5.010521 9.858966 6.123009 45 H 2.569507 3.956058 3.547181 8.105983 4.479193 46 H 2.769338 4.791526 4.198235 8.597388 5.102207 47 H 2.685139 4.464755 4.392173 9.447885 5.588096 48 H 3.436932 5.698761 5.407217 10.257782 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031939 9.070966 9.025999 7.925373 6.718699 27 C 8.702533 9.609482 9.366226 8.152164 7.069787 28 C 10.082636 10.990902 10.725153 9.490143 8.430816 29 C 10.839180 11.846400 11.706892 10.527266 9.387412 30 C 10.316665 11.422785 11.445323 10.360637 9.133108 31 C 8.963135 10.092024 10.174032 9.140596 7.882428 32 H 7.931268 8.369761 8.092847 7.334854 6.839140 33 H 9.088257 10.046346 10.106808 9.216415 8.167942 34 H 5.105334 5.995994 5.839456 4.726919 3.539274 35 H 6.797058 8.065468 8.393868 7.543033 6.170821 36 H 2.929226 4.246288 5.260325 5.271263 4.275219 37 H 1.083876 2.131768 3.383451 3.867950 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263975 9.056678 8.681812 7.414841 6.433362 42 H 11.915897 12.912380 12.744492 11.544439 10.426036 43 H 11.040907 12.199109 12.305223 11.267217 10.007199 44 H 7.076950 8.229163 8.540089 7.772032 6.543523 45 H 5.409979 6.503184 6.798055 6.086292 4.904928 46 H 6.455320 7.445010 7.325336 6.172295 4.940645 47 H 6.782536 7.941399 8.097185 7.135609 5.821573 48 H 7.837349 8.942422 8.944955 7.838023 6.554883 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626653 5.613898 6.430999 7.190931 7.201844 33 H 3.165167 3.687939 4.092593 4.082421 3.605932 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762626 4.037354 4.989105 5.046189 4.094159 36 H 7.308997 8.318972 9.601098 10.029732 9.215620 37 H 8.331629 9.142695 10.508558 11.151181 10.504511 38 H 10.046268 10.630533 12.013700 12.839164 12.369066 39 H 8.149346 8.192189 9.477644 10.607344 10.582092 40 H 5.905075 6.139525 7.478505 8.484795 8.322932 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739792 3.987824 4.920176 4.975278 4.040009 45 H 3.460993 4.488567 5.708036 6.129144 5.423377 46 H 3.319638 3.649077 4.727899 5.433651 5.217462 47 H 4.007902 4.724304 5.633941 5.957155 5.405164 48 H 2.671984 3.194760 3.927422 4.236649 3.850502 31 32 33 34 35 31 C 0.000000 32 H 6.467287 0.000000 33 H 3.108953 4.161364 0.000000 34 H 4.434619 5.022905 4.980523 0.000000 35 H 2.827857 7.126653 4.780464 3.484032 0.000000 36 H 7.860845 8.794887 8.574651 5.230832 5.211450 37 H 9.129081 8.392410 9.261819 5.633133 6.806461 38 H 11.022883 9.122459 10.880963 7.018206 8.931576 39 H 9.437850 7.381381 9.492961 5.012905 8.081815 40 H 7.130813 6.478574 7.590185 2.756925 5.632909 41 H 3.363411 5.279542 4.250938 3.182695 4.521245 42 H 3.383811 7.969363 4.846772 6.933346 6.052372 43 H 2.132492 7.987662 4.103472 6.554138 4.562656 44 H 2.799886 5.158748 2.678231 3.644681 2.561451 45 H 4.098892 4.602179 3.784179 2.559234 3.028722 46 H 4.242265 7.414804 6.258620 2.653990 3.060110 47 H 4.428914 8.595972 6.840320 3.882239 2.514210 48 H 3.069595 7.888036 5.750192 3.754959 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316981 0.000000 38 H 4.708597 2.455995 0.000000 39 H 6.282682 4.951682 4.298160 0.000000 40 H 4.744360 4.292282 4.950941 2.470236 0.000000 41 H 8.221589 8.815409 10.100089 7.352235 5.457136 42 H 11.091002 12.233438 13.910332 11.583513 9.503165 43 H 9.723069 11.144934 13.113516 11.541508 9.239408 44 H 6.056417 7.087527 9.033033 8.286881 6.107784 45 H 4.864529 5.513194 7.319043 6.656154 4.598669 46 H 5.799085 6.885520 8.468989 6.399558 4.061875 47 H 5.351724 6.962973 8.869526 7.555300 5.164342 48 H 6.691923 8.110878 9.929653 8.105678 5.719890 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478586 5.974380 4.513718 0.000000 45 H 4.571402 7.186902 6.069414 1.770147 0.000000 46 H 3.490845 6.387383 6.050834 4.763311 4.411462 47 H 4.893558 6.870281 5.983375 4.909287 4.829051 48 H 3.557924 5.131725 4.545101 4.417892 4.744955 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299189 0.0724517 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4532670290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000016 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2790. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2790. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2210 1158. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000203 0.000000700 0.000000202 2 9 0.000000401 0.000001083 0.000000637 3 9 -0.000000411 0.000000432 -0.000000032 4 8 -0.000000209 -0.000000075 -0.000000057 5 7 0.000000684 -0.000000152 0.000000245 6 7 0.000000990 -0.000000740 0.000000307 7 7 0.000000776 -0.000000504 0.000000601 8 7 -0.000000115 -0.000000106 -0.000000129 9 7 -0.000000539 -0.000002019 -0.000001171 10 6 0.000000802 -0.000000817 0.000000218 11 6 0.000001239 0.000000288 0.000000477 12 6 0.000000194 -0.000000136 0.000000429 13 6 0.000000161 0.000000438 0.000000111 14 6 -0.000000256 0.000000513 0.000000306 15 6 -0.000000503 0.000000901 -0.000000009 16 6 -0.000000423 0.000000656 -0.000000166 17 6 -0.000000174 0.000000263 0.000000005 18 6 -0.000000187 -0.000000066 0.000000007 19 6 -0.000000230 -0.000001917 -0.000000763 20 6 -0.000000192 -0.000000549 -0.000000264 21 6 -0.000000102 -0.000000633 -0.000000414 22 6 -0.000000126 -0.000001044 -0.000000518 23 6 -0.000000467 -0.000001256 -0.000000816 24 6 -0.000000493 -0.000001230 -0.000000789 25 6 -0.000000489 -0.000000790 -0.000000573 26 6 -0.000000065 0.000000540 0.000000320 27 6 -0.000000091 0.000000357 -0.000000037 28 6 -0.000000090 0.000000546 0.000000110 29 6 -0.000000054 0.000000980 0.000000345 30 6 0.000000221 0.000001128 0.000000491 31 6 0.000000058 0.000001031 0.000000558 32 1 0.000000957 -0.000001122 0.000000148 33 1 0.000000850 0.000000162 0.000000678 34 1 -0.000000140 -0.000000122 -0.000000214 35 1 -0.000000028 0.000000942 0.000000328 36 1 0.000000004 0.000000263 0.000000046 37 1 0.000000099 -0.000000452 -0.000000170 38 1 -0.000000005 -0.000001177 -0.000000495 39 1 -0.000000660 -0.000001392 -0.000000918 40 1 -0.000000573 -0.000000642 -0.000000601 41 1 -0.000000276 0.000000064 -0.000000159 42 1 -0.000000054 0.000001109 0.000000416 43 1 0.000000298 0.000001425 0.000000731 44 1 0.000000650 0.000000496 0.000000535 45 1 0.000000537 0.000000071 0.000000422 46 1 -0.000000777 0.000000522 -0.000000291 47 1 -0.000000766 0.000001021 -0.000000087 48 1 -0.000000630 0.000001010 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002019 RMS 0.000000622 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 0.000000125 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 98 112 DE= -2.46D-11 DEPred=-1.60D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00143 0.00261 0.00307 0.00343 0.00470 Eigenvalues --- 0.00853 0.01035 0.01332 0.01538 0.01663 Eigenvalues --- 0.01839 0.01963 0.02124 0.02130 0.02143 Eigenvalues --- 0.02177 0.02191 0.02221 0.02232 0.02233 Eigenvalues --- 0.02238 0.02242 0.02264 0.02269 0.02283 Eigenvalues --- 0.02288 0.02308 0.02309 0.02362 0.02519 Eigenvalues --- 0.02546 0.02854 0.03241 0.03538 0.04391 Eigenvalues --- 0.04752 0.05027 0.05214 0.05528 0.05569 Eigenvalues --- 0.05696 0.05976 0.06731 0.07013 0.07297 Eigenvalues --- 0.07491 0.08485 0.08535 0.09621 0.12791 Eigenvalues --- 0.15116 0.15609 0.15826 0.15959 0.15989 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16016 Eigenvalues --- 0.16036 0.16117 0.16419 0.17270 0.17638 Eigenvalues --- 0.19110 0.19554 0.21232 0.21958 0.22020 Eigenvalues --- 0.22625 0.23046 0.23269 0.23567 0.23885 Eigenvalues --- 0.24125 0.24600 0.24847 0.24964 0.25008 Eigenvalues --- 0.25282 0.25724 0.25788 0.25962 0.26983 Eigenvalues --- 0.28373 0.29455 0.30093 0.30374 0.32002 Eigenvalues --- 0.32914 0.33369 0.34224 0.34628 0.34709 Eigenvalues --- 0.34731 0.34995 0.35073 0.35270 0.35523 Eigenvalues --- 0.35548 0.35577 0.35599 0.35647 0.35724 Eigenvalues --- 0.35930 0.36050 0.36093 0.36361 0.37070 Eigenvalues --- 0.38146 0.40754 0.41784 0.42734 0.42971 Eigenvalues --- 0.43605 0.44121 0.45856 0.46133 0.46730 Eigenvalues --- 0.47255 0.47350 0.47612 0.47756 0.48363 Eigenvalues --- 0.48706 0.48741 0.51177 0.51786 0.52078 Eigenvalues --- 0.52909 0.53827 0.55340 0.58865 0.60320 Eigenvalues --- 0.65484 0.67083 1.30937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-3.70078818D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26693 0.73307 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 0.00000 3.24730 R3 2.56430 -0.00000 0.00000 -0.00000 0.00000 2.56430 R4 2.54415 -0.00000 -0.00000 0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 -0.00000 0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 -0.00000 0.00000 -0.00000 1.84678 R7 2.55584 0.00000 -0.00000 0.00000 0.00000 2.55584 R8 2.53900 0.00000 0.00000 -0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 -0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 0.00000 -0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 -0.00000 0.00000 2.45788 R14 2.61096 0.00000 -0.00000 0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 -0.00000 -0.00000 0.00000 -0.00000 2.04290 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 -0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 -0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 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0.00022 D116 -3.14143 -0.00000 -0.00000 0.00000 0.00000 -3.14143 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.022942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978051 7.926423 6.673594 2 9 0 -1.989419 10.819158 2.821701 3 9 0 2.367580 9.376286 -0.054887 4 8 0 1.084484 8.418451 4.469840 5 7 0 1.125867 11.197417 5.089305 6 7 0 2.143090 10.918427 5.935864 7 7 0 2.702424 12.622709 4.566922 8 7 0 -0.492321 7.381532 6.489979 9 7 0 3.769267 4.254708 11.990172 10 6 0 3.060278 11.796380 5.583940 11 6 0 1.480549 12.212793 4.284061 12 6 0 -0.101837 10.427952 5.115857 13 6 0 -0.055092 9.191363 4.179647 14 6 0 -1.351170 8.339220 4.373846 15 6 0 -1.368872 7.117868 3.443966 16 6 0 -1.478311 7.879557 5.803322 17 6 0 -2.193842 7.228701 8.034141 18 6 0 -0.874521 7.012769 7.765490 19 6 0 2.985379 4.722531 11.278671 20 6 0 0.121031 6.429869 8.682282 21 6 0 -0.114483 6.371365 10.060186 22 6 0 0.818192 5.810051 10.914167 23 6 0 2.013891 5.301894 10.397286 24 6 0 2.264444 5.361972 9.023820 25 6 0 1.322520 5.922462 8.178015 26 6 0 0.069755 9.649394 2.729937 27 6 0 1.178926 9.295022 1.966156 28 6 0 1.283342 9.734474 0.658322 29 6 0 0.320494 10.524929 0.057865 30 6 0 -0.791307 10.885710 0.808371 31 6 0 -0.893043 10.445734 2.114680 32 1 0 4.018728 11.847739 6.081356 33 1 0 0.825717 12.618012 3.526300 34 1 0 0.912957 7.973635 5.322940 35 1 0 -2.207703 8.974696 4.140634 36 1 0 -2.744107 7.002914 8.934751 37 1 0 -1.027590 6.782114 10.475286 38 1 0 0.628838 5.770801 11.980413 39 1 0 3.191743 4.967822 8.624684 40 1 0 1.511313 5.963686 7.112574 41 1 0 1.953985 8.677628 2.398868 42 1 0 0.440839 10.847471 -0.969075 43 1 0 -1.579816 11.502640 0.394559 44 1 0 -0.929721 11.081085 4.841283 45 1 0 -0.240090 10.104679 6.146834 46 1 0 -0.486694 6.499199 3.616877 47 1 0 -2.259810 6.513970 3.627451 48 1 0 -1.377189 7.427799 2.397710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917558 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647882 4.234222 4.799681 0.000000 5 N 5.481926 3.871707 5.596523 2.847473 0.000000 6 N 5.976823 5.175471 6.190129 3.085410 1.352495 7 N 7.665571 5.320901 5.657959 4.505879 2.188579 8 N 2.551367 5.245458 7.415750 2.764503 4.375088 9 N 9.342045 12.661569 13.163538 9.005565 10.139564 10 C 7.254332 5.838182 6.175196 4.068831 2.084555 11 C 6.630381 4.015145 5.259188 3.819478 1.343580 12 C 4.117864 2.996525 5.825857 2.421320 1.449150 13 C 4.045186 2.869731 4.882091 1.407210 2.499279 14 C 2.847101 2.994429 5.875225 2.438832 3.849270 15 C 3.697799 3.804187 5.594952 2.960217 5.057032 16 C 1.734587 4.218121 7.165869 2.938792 4.277821 17 C 1.718397 6.332669 9.531582 4.986698 5.953422 18 C 2.540047 6.338189 8.789523 4.083497 5.354885 19 C 8.187439 11.551528 12.267380 7.977054 9.148234 20 C 3.984823 7.620122 9.490335 4.756823 6.053816 21 C 4.699706 8.700224 10.839966 6.072894 7.038388 22 C 6.072311 9.922794 11.637817 6.957299 7.940239 23 C 6.758219 10.190985 11.223800 6.761016 7.982509 24 C 6.291560 9.292067 9.927148 5.610089 7.129459 25 C 4.977354 7.977259 8.988977 4.476290 6.115877 26 C 5.273536 2.370014 3.620750 2.360542 3.013032 27 C 6.427557 3.618475 2.346085 2.654380 3.657319 28 C 7.590258 4.070346 1.346305 4.037219 4.668898 29 C 7.835847 3.614009 2.350033 4.948380 5.139674 30 C 6.923876 2.343800 3.605848 4.797116 4.700969 31 C 5.610515 1.356969 4.059852 3.683378 3.672794 32 H 8.042536 6.912392 6.818200 4.792368 3.126616 33 H 6.810662 3.414283 5.070605 4.312024 2.133346 34 H 4.119033 4.772524 5.744944 0.977273 3.239242 35 H 2.847490 2.277997 6.220681 3.355038 4.117420 36 H 2.453657 7.245872 10.610176 6.049569 6.881716 37 H 4.423415 8.706331 11.364041 6.572962 7.289792 38 H 6.768950 10.780685 12.683500 7.976613 8.785361 39 H 7.115226 9.734331 9.769788 5.797423 7.454838 40 H 4.919292 7.364938 7.984455 3.632092 5.624422 41 H 6.569823 4.507258 2.584588 2.261003 3.778037 42 H 8.867452 4.502992 2.590840 5.991345 6.107019 43 H 7.360072 2.554592 4.506142 5.763561 5.427201 44 H 4.183887 2.295709 6.144185 3.359258 2.073761 45 H 3.538178 3.824544 6.766967 2.722163 2.044084 46 H 4.193727 4.642470 5.468670 2.622913 5.180892 47 H 3.433639 4.388278 6.570023 3.939666 5.961082 48 H 4.592882 3.472162 4.882123 3.366741 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445454 6.432300 0.000000 9 N 9.149003 11.236826 7.628256 0.000000 10 C 1.317531 1.358383 5.738706 9.920650 0.000000 11 C 2.200636 1.319478 5.665631 11.311654 2.087734 12 C 2.439810 3.603078 3.364723 10.017515 3.477164 13 C 3.301372 4.419052 2.967202 10.000030 4.296939 14 C 4.615415 5.900609 2.476450 10.045424 5.733860 15 C 5.743490 6.938282 3.180574 10.374767 6.788618 16 C 4.729359 6.442416 1.300655 8.885591 5.999035 17 C 6.068428 8.067859 2.302816 7.749418 7.380579 18 C 5.263808 7.382195 1.381662 6.857085 6.566943 19 C 8.224607 10.370171 6.488163 1.157399 9.081569 20 C 5.637259 7.870899 2.467399 5.383595 6.858450 21 C 6.540828 8.785797 3.729554 4.825827 7.716649 22 C 7.254954 9.500009 4.874468 3.505100 8.323125 23 C 7.174010 9.384112 5.086555 2.591376 8.151170 24 C 6.358018 8.530772 4.254260 3.505678 7.339464 25 C 5.537169 7.735466 2.876108 4.827062 6.652213 26 C 4.023323 4.375622 4.426855 11.337592 4.658123 27 C 4.395867 4.489826 5.188399 11.515014 4.783790 28 C 5.476620 5.062890 6.534336 12.830374 5.627671 29 C 6.166650 5.514151 7.205116 13.913651 6.297659 30 C 5.907871 5.417567 6.682015 13.776854 6.202426 31 C 4.903365 4.866220 5.356599 12.553537 5.430355 32 H 2.098286 2.150987 6.361096 9.624472 1.081058 33 H 3.229561 2.145914 6.159654 12.257507 3.146780 34 H 3.249724 5.038616 1.920253 8.151130 4.392322 35 H 5.092184 6.131808 3.316644 10.936988 6.147898 36 H 6.943289 8.962407 3.345266 7.701446 8.239912 37 H 6.911486 9.106829 4.065524 5.629610 8.110413 38 H 8.082548 10.305739 5.830636 3.487253 9.117805 39 H 6.613557 8.677683 4.894415 3.488348 7.476137 40 H 5.131593 7.227840 2.532284 5.640029 6.225458 41 H 4.191334 4.563363 4.939784 10.716837 4.592949 42 H 7.112023 6.238068 8.277741 14.915932 7.120666 43 H 6.701298 6.082824 7.437763 14.683441 6.967527 44 H 3.265996 3.955295 4.073844 10.944703 4.121077 45 H 2.527101 4.182701 2.756247 9.189217 3.751151 46 H 5.641191 6.969249 3.005538 9.657278 6.671617 47 H 6.641803 7.926101 3.474298 10.554105 7.748228 48 H 6.090598 6.952397 4.187099 11.338864 6.994832 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390890 1.551717 0.000000 14 C 4.799089 2.544448 1.563226 0.000000 15 C 5.897730 3.918833 2.562542 1.535151 0.000000 16 C 5.462594 2.976845 2.526401 1.506936 2.481674 17 C 7.239159 4.809166 4.825289 3.916773 4.665036 18 C 6.686326 4.391022 4.275044 3.672862 4.350977 19 C 10.358238 8.947793 8.922503 8.919793 9.277917 20 C 7.391539 5.362250 5.284940 4.937167 5.489363 21 C 8.368395 6.395502 6.522013 6.142989 6.775332 22 C 9.240787 7.469396 7.586149 7.340207 7.892879 23 C 9.242105 7.658085 7.620216 7.538622 7.942890 24 C 8.367410 6.821702 6.596248 6.599919 6.886140 25 C 7.399737 5.630723 5.345135 5.240328 5.575285 26 C 3.313103 2.515593 1.525463 2.537325 2.998017 27 C 3.738589 3.583922 2.536354 3.621037 3.662676 28 C 4.396242 4.719031 3.806062 4.763665 4.651954 29 C 4.696311 5.076519 4.348397 5.118542 5.091925 30 C 4.359231 4.386267 3.844259 4.417088 4.634282 31 C 3.669148 3.103769 2.557283 3.122677 3.614984 32 H 3.131436 4.463971 5.221958 6.637853 7.638961 33 H 1.080374 2.860666 3.597862 4.874959 5.922380 34 H 4.401351 2.663900 1.930570 2.482076 3.077275 35 H 4.910095 2.738189 2.163838 1.091726 2.153322 36 H 8.162076 5.770306 5.884822 4.952560 5.661555 37 H 8.608967 6.547720 6.810675 6.305304 7.047599 38 H 10.072661 8.327369 8.545171 8.269043 8.869969 39 H 8.617355 7.278225 6.938199 7.076299 7.229229 40 H 6.859502 5.149641 4.633960 4.619264 4.804819 41 H 4.034289 3.830413 2.733403 3.865114 3.816603 42 H 5.526349 6.123470 5.431204 6.168421 6.054744 43 H 4.999837 5.062610 4.689741 5.088637 5.345054 44 H 2.720415 1.089663 2.184900 2.813172 4.225214 45 H 3.297676 1.089281 2.176740 2.737669 4.183382 46 H 6.079501 4.222577 2.784014 2.169331 1.091277 47 H 6.848212 4.710781 3.511999 2.171237 1.091848 48 H 5.883974 4.244498 2.834325 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542387 4.933604 3.763194 2.452139 2.418940 25 C 4.161015 3.753899 2.487154 3.717392 1.398328 26 C 3.869693 6.254455 5.761965 10.288619 6.767450 27 C 4.877324 7.243320 6.561829 10.530616 7.377980 28 C 6.126864 8.530674 7.910492 11.866268 8.755302 29 C 6.576014 8.989326 8.553994 12.910303 9.549339 30 C 5.870132 8.219036 7.962920 12.723022 9.093148 31 C 4.531432 6.861588 6.611902 11.479370 7.764594 32 H 6.785367 7.984040 7.082170 8.879666 7.163112 33 H 5.739889 7.647420 7.230511 11.273953 8.085410 34 H 2.440856 4.190195 3.175593 7.094740 3.780944 35 H 2.120347 4.267093 4.331987 9.797988 5.703131 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820247 2.742038 2.723899 4.581619 2.158302 38 H 6.858818 5.066168 4.644152 2.672939 3.401457 39 H 6.184473 5.870676 4.631904 2.673275 3.401496 40 H 3.784515 4.022153 2.686834 4.590174 2.148067 41 H 4.899784 7.145639 6.290694 9.775349 6.920508 42 H 7.639175 10.054597 9.629524 13.928275 10.619142 43 H 6.510894 8.775351 8.659503 13.611567 9.864696 44 H 3.387661 5.160737 5.010512 9.858964 6.123003 45 H 2.569506 3.956049 3.547176 8.105980 4.479189 46 H 2.769338 4.791528 4.198232 8.597379 5.102202 47 H 2.685141 4.464763 4.392174 9.447879 5.588093 48 H 3.436932 5.698764 5.407216 10.257774 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031934 9.070961 9.025999 7.925377 6.718704 27 C 8.702528 9.609478 9.366226 8.152169 7.069793 28 C 10.082632 10.990897 10.725152 9.490147 8.430821 29 C 10.839175 11.846395 11.706892 10.527270 9.387416 30 C 10.316660 11.422780 11.445323 10.360641 9.133112 31 C 8.963130 10.092020 10.174032 9.140600 7.882432 32 H 7.931279 8.369777 8.092880 7.334901 6.839183 33 H 9.088247 10.046342 10.106819 9.216441 8.167965 34 H 5.105330 5.995990 5.839456 4.726924 3.539280 35 H 6.797057 8.065468 8.393868 7.543035 6.170822 36 H 2.929228 4.246290 5.260325 5.271262 4.275217 37 H 1.083876 2.131768 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263970 9.056674 8.681812 7.414846 6.433368 42 H 11.915892 12.912375 12.744492 11.544443 10.426040 43 H 11.040902 12.199105 12.305223 11.267221 10.007203 44 H 7.076935 8.229151 8.540086 7.772036 6.543527 45 H 5.409966 6.503173 6.798053 6.086297 4.904935 46 H 6.455316 7.445005 7.325327 6.172283 4.940633 47 H 6.782539 7.941400 8.097179 7.135598 5.821563 48 H 7.837347 8.942418 8.944949 7.838013 6.554875 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626643 5.613886 6.430982 7.190911 7.201827 33 H 3.165181 3.687963 4.092617 4.082437 3.605936 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762625 4.037353 4.989103 5.046187 4.094157 36 H 7.308994 8.318970 9.601096 10.029730 9.215616 37 H 8.331620 9.142686 10.508550 11.151173 10.504502 38 H 10.046261 10.630526 12.013693 12.839157 12.369059 39 H 8.149354 8.192197 9.477653 10.607352 10.582100 40 H 5.905085 6.139536 7.478515 8.484804 8.322941 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739795 3.987828 4.920180 4.975283 4.040013 45 H 3.460993 4.488566 5.708035 6.129144 5.423378 46 H 3.319642 3.649081 4.727904 5.433656 5.217468 47 H 4.007903 4.724305 5.633942 5.957156 5.405166 48 H 2.671985 3.194759 3.927422 4.236652 3.850507 31 32 33 34 35 31 C 0.000000 32 H 6.467274 0.000000 33 H 3.108954 4.161364 0.000000 34 H 4.434619 5.022917 4.980539 0.000000 35 H 2.827857 7.126655 4.780459 3.484033 0.000000 36 H 7.860841 8.794892 8.574632 5.230831 5.211451 37 H 9.129071 8.392407 9.261796 5.633126 6.806459 38 H 11.022876 9.122467 10.880951 7.018201 8.931575 39 H 9.437858 7.381442 9.492999 5.012913 8.081817 40 H 7.130822 6.478627 7.590221 2.756939 5.632911 41 H 3.363411 5.279535 4.250967 3.182695 4.521244 42 H 3.383811 7.969341 4.846787 6.933345 6.052370 43 H 2.132492 7.987643 4.103467 6.554138 4.562655 44 H 2.799889 5.158748 2.678225 3.644681 2.561449 45 H 4.098894 4.602181 3.784176 2.559232 3.028729 46 H 4.242270 7.414807 6.258634 2.653985 3.060111 47 H 4.428917 8.595975 6.840325 3.882236 2.514209 48 H 3.069599 7.888031 5.750202 3.754953 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316987 0.000000 38 H 4.708600 2.455996 0.000000 39 H 6.282679 4.951682 4.298160 0.000000 40 H 4.744357 4.292282 4.950942 2.470237 0.000000 41 H 8.221588 8.815401 10.100082 7.352244 5.457148 42 H 11.091000 12.233429 13.910325 11.583521 9.503174 43 H 9.723065 11.144925 13.113509 11.541516 9.239416 44 H 6.056398 7.087504 9.033017 8.286892 6.107796 45 H 4.864518 5.513174 7.319029 6.656165 4.598683 46 H 5.799088 6.885519 8.468985 6.399543 4.061860 47 H 5.351733 6.962981 8.869529 7.555286 5.164326 48 H 6.691928 8.110878 9.929651 8.105667 5.719878 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478589 5.974384 4.513722 0.000000 45 H 4.571399 7.186902 6.069417 1.770147 0.000000 46 H 3.490847 6.387389 6.050840 4.763310 4.411460 47 H 4.893557 6.870283 5.983378 4.909284 4.829053 48 H 3.557920 5.131727 4.545107 4.417893 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299189 0.0724516 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4531534536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000001 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3244 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3346 934. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000051 0.000000672 0.000000217 2 9 0.000000393 0.000001095 0.000000656 3 9 -0.000000349 0.000000407 -0.000000074 4 8 -0.000000157 -0.000000071 -0.000000063 5 7 0.000000759 -0.000000046 0.000000355 6 7 0.000000615 -0.000000489 0.000000297 7 7 0.000001046 -0.000000460 0.000000356 8 7 -0.000000205 0.000000060 -0.000000023 9 7 -0.000000421 -0.000002097 -0.000001068 10 6 0.000000896 -0.000000890 0.000000354 11 6 0.000000910 -0.000000199 0.000000512 12 6 0.000000439 0.000000108 0.000000432 13 6 0.000000088 0.000000400 0.000000104 14 6 -0.000000191 0.000000670 0.000000179 15 6 -0.000000564 0.000000840 -0.000000052 16 6 -0.000000122 0.000000442 0.000000038 17 6 -0.000000100 0.000000191 0.000000021 18 6 -0.000000130 -0.000000051 -0.000000194 19 6 -0.000000558 -0.000001707 -0.000001070 20 6 -0.000000238 -0.000000513 -0.000000334 21 6 -0.000000121 -0.000000731 -0.000000339 22 6 -0.000000073 -0.000001174 -0.000000539 23 6 -0.000000339 -0.000001326 -0.000000718 24 6 -0.000000456 -0.000001142 -0.000000657 25 6 -0.000000419 -0.000000719 -0.000000567 26 6 -0.000000031 0.000000550 0.000000238 27 6 -0.000000169 0.000000391 0.000000036 28 6 -0.000000160 0.000000574 0.000000133 29 6 -0.000000042 0.000000960 0.000000339 30 6 0.000000162 0.000001132 0.000000540 31 6 0.000000159 0.000000934 0.000000522 32 1 0.000000990 -0.000001099 0.000000193 33 1 0.000000928 0.000000177 0.000000650 34 1 -0.000000177 -0.000000110 -0.000000195 35 1 -0.000000020 0.000000944 0.000000339 36 1 -0.000000041 0.000000237 0.000000061 37 1 0.000000039 -0.000000538 -0.000000173 38 1 -0.000000072 -0.000001256 -0.000000534 39 1 -0.000000637 -0.000001293 -0.000000922 40 1 -0.000000527 -0.000000577 -0.000000569 41 1 -0.000000282 0.000000085 -0.000000162 42 1 -0.000000052 0.000001105 0.000000397 43 1 0.000000288 0.000001420 0.000000727 44 1 0.000000648 0.000000468 0.000000569 45 1 0.000000503 0.000000040 0.000000342 46 1 -0.000000764 0.000000540 -0.000000277 47 1 -0.000000762 0.000001028 -0.000000078 48 1 -0.000000636 0.000001017 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002097 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000075 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 98 113 DE= 3.59D-11 DEPred=-4.02D-11 R=-8.93D-01 Trust test=-8.93D-01 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00194 0.00246 0.00295 0.00462 0.00693 Eigenvalues --- 0.00853 0.01038 0.01360 0.01626 0.01665 Eigenvalues --- 0.01841 0.01962 0.02123 0.02130 0.02133 Eigenvalues --- 0.02177 0.02191 0.02222 0.02232 0.02236 Eigenvalues --- 0.02238 0.02244 0.02264 0.02270 0.02284 Eigenvalues --- 0.02292 0.02308 0.02330 0.02374 0.02519 Eigenvalues --- 0.02560 0.02886 0.03253 0.03553 0.04400 Eigenvalues --- 0.04772 0.05095 0.05233 0.05526 0.05570 Eigenvalues --- 0.05670 0.06007 0.06715 0.07044 0.07372 Eigenvalues --- 0.07619 0.08504 0.08539 0.09610 0.12752 Eigenvalues --- 0.15073 0.15524 0.15812 0.15960 0.15989 Eigenvalues --- 0.15998 0.16001 0.16004 0.16006 0.16016 Eigenvalues --- 0.16035 0.16120 0.16339 0.17256 0.17588 Eigenvalues --- 0.18928 0.19643 0.21492 0.22008 0.22060 Eigenvalues --- 0.22770 0.23077 0.23327 0.23542 0.23873 Eigenvalues --- 0.24118 0.24607 0.24884 0.24966 0.25004 Eigenvalues --- 0.25237 0.25702 0.25787 0.26004 0.27075 Eigenvalues --- 0.28446 0.29455 0.29969 0.30383 0.31789 Eigenvalues --- 0.32924 0.33353 0.34244 0.34629 0.34694 Eigenvalues --- 0.34720 0.35014 0.35031 0.35283 0.35520 Eigenvalues --- 0.35546 0.35576 0.35599 0.35614 0.35721 Eigenvalues --- 0.35941 0.36055 0.36085 0.36356 0.37076 Eigenvalues --- 0.38168 0.40771 0.41791 0.42733 0.43069 Eigenvalues --- 0.43613 0.44189 0.45976 0.46140 0.46732 Eigenvalues --- 0.47256 0.47348 0.47558 0.47763 0.48395 Eigenvalues --- 0.48704 0.48755 0.50621 0.51876 0.52043 Eigenvalues --- 0.52920 0.53753 0.55290 0.58326 0.60311 Eigenvalues --- 0.64653 0.67095 1.30997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.20601282D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94250797D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 -0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 -0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 -0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 -0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 -0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 -0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 -0.00000 0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 -0.00000 0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 -0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 -0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 -0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 0.00000 0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86985 0.00000 0.00000 0.00000 0.00000 1.86985 A24 1.91186 0.00000 0.00000 0.00000 0.00000 1.91186 A25 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A26 1.92793 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 -0.00000 0.00000 0.00000 0.00000 1.94766 A28 1.93272 0.00000 0.00000 0.00000 0.00000 1.93272 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90145 0.00000 0.00000 -0.00000 -0.00000 1.90145 A32 1.89020 0.00000 0.00000 -0.00000 -0.00000 1.89019 A33 1.92382 0.00000 0.00000 -0.00000 -0.00000 1.92382 A34 1.92587 -0.00000 0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 -0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A37 1.89557 0.00000 0.00000 0.00000 0.00000 1.89557 A38 1.88809 0.00000 0.00000 -0.00000 -0.00000 1.88809 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98330 A40 2.14199 0.00000 0.00000 -0.00000 -0.00000 2.14198 A41 2.15752 -0.00000 0.00000 0.00000 0.00000 2.15752 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10941 0.00000 0.00000 -0.00000 -0.00000 2.10941 A44 2.24536 -0.00000 0.00000 0.00000 0.00000 2.24536 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08638 -0.00000 0.00000 0.00000 0.00000 2.08638 A47 2.20649 0.00000 0.00000 0.00000 0.00000 2.20649 A48 2.11244 0.00000 0.00000 -0.00000 -0.00000 2.11244 A49 2.09402 -0.00000 0.00000 0.00000 0.00000 2.09402 A50 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A51 2.10757 -0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09802 -0.00000 0.00000 0.00000 0.00000 2.09802 A53 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08948 0.00000 0.00000 -0.00000 -0.00000 2.08948 A55 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A56 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A59 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A60 2.08963 0.00000 0.00000 0.00000 0.00000 2.08963 A61 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10734 0.00000 0.00000 0.00000 0.00000 2.10734 A64 2.08384 -0.00000 0.00000 0.00000 0.00000 2.08384 A65 2.09198 0.00000 0.00000 -0.00000 -0.00000 2.09198 A66 2.10600 0.00000 0.00000 0.00000 0.00000 2.10600 A67 2.13522 -0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 A69 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A70 2.09064 0.00000 0.00000 0.00000 0.00000 2.09065 A71 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A72 2.06804 0.00000 0.00000 -0.00000 -0.00000 2.06804 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14053 -0.00000 0.00000 -0.00000 -0.00000 2.14053 A75 2.06137 -0.00000 0.00000 0.00000 0.00000 2.06137 A76 2.09964 0.00000 0.00000 -0.00000 -0.00000 2.09964 A77 2.12217 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-0.00000 -0.00151 D11 -3.13405 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D12 -3.11609 0.00000 0.00000 0.00001 0.00001 -3.11608 D13 0.03455 0.00000 0.00000 0.00001 0.00001 0.03456 D14 -1.55948 -0.00000 0.00000 -0.00002 -0.00002 -1.55950 D15 2.58135 -0.00000 0.00000 -0.00002 -0.00002 2.58133 D16 0.54171 -0.00000 0.00000 -0.00002 -0.00002 0.54168 D17 1.55237 -0.00000 0.00000 -0.00003 -0.00003 1.55233 D18 -0.58999 -0.00000 0.00000 -0.00003 -0.00003 -0.59002 D19 -2.62963 -0.00000 0.00000 -0.00003 -0.00003 -2.62967 D20 -0.00012 0.00000 0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D23 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D24 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D25 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00743 0.00000 0.00000 -0.00000 -0.00000 -0.00743 D27 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12023 D28 0.01302 0.00000 0.00000 0.00000 0.00000 0.01302 D29 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D30 0.92682 -0.00000 0.00000 -0.00002 -0.00002 0.92680 D31 3.04193 -0.00000 0.00000 -0.00002 -0.00002 3.04192 D32 -1.12267 -0.00000 0.00000 -0.00002 -0.00002 -1.12269 D33 3.05262 -0.00000 0.00000 -0.00002 -0.00002 3.05260 D34 -1.11545 -0.00000 0.00000 -0.00002 -0.00002 -1.11547 D35 1.00313 -0.00000 0.00000 -0.00002 -0.00002 1.00311 D36 -1.14027 0.00000 0.00000 -0.00002 -0.00002 -1.14029 D37 0.97484 -0.00000 0.00000 -0.00001 -0.00001 0.97483 D38 3.09342 -0.00000 0.00000 -0.00002 -0.00002 3.09341 D39 -1.05503 0.00000 0.00000 -0.00001 -0.00001 -1.05503 D40 1.07485 -0.00000 0.00000 -0.00001 -0.00001 1.07485 D41 3.14029 0.00000 0.00000 -0.00001 -0.00001 3.14028 D42 3.11865 -0.00000 0.00000 -0.00001 -0.00001 3.11865 D43 -1.03465 -0.00000 0.00000 -0.00001 -0.00001 -1.03466 D44 1.03078 -0.00000 0.00000 -0.00001 -0.00001 1.03077 D45 1.00846 0.00000 0.00000 -0.00001 -0.00001 1.00845 D46 3.13834 -0.00000 0.00000 -0.00001 -0.00001 3.13833 D47 -1.07942 0.00000 0.00000 -0.00001 -0.00001 -1.07942 D48 -0.01007 0.00000 0.00000 0.00000 0.00000 -0.01007 D49 -3.13617 -0.00000 0.00000 0.00000 0.00000 -3.13616 D50 2.06760 -0.00000 0.00000 0.00000 0.00000 2.06760 D51 -1.05849 -0.00000 0.00000 0.00000 0.00000 -1.05849 D52 -2.10670 0.00000 0.00000 0.00000 0.00000 -2.10670 D53 1.05039 0.00000 0.00000 0.00000 0.00000 1.05039 D54 1.00361 0.00000 0.00000 -0.00000 -0.00000 1.00361 D55 3.09768 0.00000 0.00000 -0.00000 -0.00000 3.09768 D56 -1.09496 0.00000 0.00000 -0.00000 -0.00000 -1.09496 D57 -1.14039 -0.00000 0.00000 -0.00000 -0.00000 -1.14040 D58 0.95367 -0.00000 0.00000 -0.00000 -0.00000 0.95367 D59 3.04422 -0.00000 0.00000 -0.00000 -0.00000 3.04422 D60 3.08023 0.00000 0.00000 -0.00000 -0.00000 3.08023 D61 -1.10889 0.00000 0.00000 -0.00000 -0.00000 -1.10889 D62 0.98166 0.00000 0.00000 -0.00000 -0.00000 0.98166 D63 2.38669 0.00000 0.00000 0.00003 0.00003 2.38672 D64 -0.78625 0.00000 0.00000 0.00003 0.00003 -0.78622 D65 -1.74362 0.00000 0.00000 0.00003 0.00003 -1.74359 D66 1.36663 0.00000 0.00000 0.00003 0.00003 1.36666 D67 0.32596 0.00000 0.00000 0.00003 0.00003 0.32599 D68 -2.84698 0.00000 0.00000 0.00003 0.00003 -2.84695 D69 -0.01249 -0.00000 0.00000 -0.00000 -0.00000 -0.01249 D70 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D71 3.10687 0.00000 0.00000 0.00000 0.00000 3.10687 D72 -0.02172 0.00000 0.00000 0.00000 0.00000 -0.02172 D73 2.84405 0.00000 0.00000 0.00001 0.00001 2.84406 D74 -0.29924 0.00000 0.00000 0.00001 0.00001 -0.29923 D75 -0.31120 0.00000 0.00000 0.00001 0.00001 -0.31119 D76 2.82869 0.00000 0.00000 0.00001 0.00001 2.82871 D77 3.12962 0.00000 0.00000 0.00000 0.00000 3.12963 D78 -0.02955 0.00000 0.00000 0.00000 0.00000 -0.02955 D79 -0.01029 -0.00000 0.00000 0.00000 0.00000 -0.01029 D80 3.11372 0.00000 0.00000 0.00000 0.00000 3.11372 D81 -3.13282 -0.00000 0.00000 -0.00000 -0.00000 -3.13282 D82 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D83 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D84 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D85 0.00657 0.00000 0.00000 -0.00000 -0.00000 0.00657 D86 3.13915 0.00000 0.00000 -0.00000 -0.00000 3.13915 D87 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D88 0.01493 -0.00000 0.00000 -0.00000 -0.00000 0.01493 D89 3.13854 -0.00000 0.00000 -0.00000 -0.00000 3.13854 D90 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D91 0.00593 -0.00000 0.00000 -0.00000 -0.00000 0.00593 D92 -3.13218 -0.00000 0.00000 -0.00000 -0.00000 -3.13218 D93 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D94 0.00332 -0.00000 0.00000 0.00000 0.00000 0.00332 D95 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D96 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D97 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D98 -3.13392 -0.00000 0.00000 0.00000 0.00000 -3.13392 D99 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D100 0.00427 -0.00000 0.00000 0.00000 0.00000 0.00427 D101 -3.12672 -0.00000 0.00000 0.00000 0.00000 -3.12672 D102 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D103 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D105 -0.01164 0.00000 0.00000 -0.00000 -0.00000 -0.01164 D106 3.12677 0.00000 0.00000 -0.00000 -0.00000 3.12677 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D110 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D111 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D112 3.14118 -0.00000 0.00000 0.00000 0.00000 3.14118 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D116 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D117 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 D121 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.335218D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978066 7.926380 6.673578 2 9 0 -1.989421 10.819172 2.821710 3 9 0 2.367558 9.376284 -0.054900 4 8 0 1.084474 8.418444 4.469831 5 7 0 1.125881 11.197394 5.089318 6 7 0 2.143080 10.918399 5.935905 7 7 0 2.702482 12.622639 4.566936 8 7 0 -0.492324 7.381538 6.489976 9 7 0 3.769292 4.254780 11.990187 10 6 0 3.060295 11.796325 5.583981 11 6 0 1.480604 12.212743 4.284058 12 6 0 -0.101835 10.427950 5.115856 13 6 0 -0.055100 9.191362 4.179643 14 6 0 -1.351180 8.339225 4.373843 15 6 0 -1.368896 7.117881 3.443953 16 6 0 -1.478318 7.879550 5.803315 17 6 0 -2.193853 7.228661 8.034124 18 6 0 -0.874526 7.012758 7.765482 19 6 0 2.985399 4.722588 11.278681 20 6 0 0.121032 6.429873 8.682278 21 6 0 -0.114497 6.371345 10.060178 22 6 0 0.818184 5.810047 10.914164 23 6 0 2.013904 5.301932 10.397292 24 6 0 2.264471 5.362034 9.023829 25 6 0 1.322541 5.922508 8.178019 26 6 0 0.069745 9.649396 2.729933 27 6 0 1.178910 9.295019 1.966147 28 6 0 1.283325 9.734476 0.658314 29 6 0 0.320481 10.524941 0.057864 30 6 0 -0.791316 10.885726 0.808376 31 6 0 -0.893050 10.445746 2.114683 32 1 0 4.018735 11.847674 6.081418 33 1 0 0.825797 12.617960 3.526274 34 1 0 0.912949 7.973633 5.322934 35 1 0 -2.207710 8.974709 4.140642 36 1 0 -2.744120 7.002858 8.934730 37 1 0 -1.027621 6.782062 10.475273 38 1 0 0.628818 5.770779 11.980407 39 1 0 3.191787 4.967916 8.624700 40 1 0 1.511346 5.963749 7.112582 41 1 0 1.953968 8.677619 2.398854 42 1 0 0.440825 10.847487 -0.969074 43 1 0 -1.579821 11.502664 0.394570 44 1 0 -0.929707 11.081096 4.841277 45 1 0 -0.240103 10.104676 6.146831 46 1 0 -0.486720 6.499206 3.616853 47 1 0 -2.259836 6.513985 3.627440 48 1 0 -1.377220 7.427820 2.397700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917576 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647888 4.234222 4.799682 0.000000 5 N 5.481952 3.871719 5.596532 2.847462 0.000000 6 N 5.976829 5.175483 6.190174 3.085417 1.352495 7 N 7.665600 5.320927 5.657947 4.505845 2.188579 8 N 2.551367 5.245455 7.415749 2.764499 4.375064 9 N 9.342046 12.661556 13.163539 9.005559 10.139502 10 C 7.254344 5.838202 6.175229 4.068818 2.084555 11 C 6.630419 4.015168 5.259158 3.819442 1.343579 12 C 4.117894 2.996521 5.825857 2.421320 1.449150 13 C 4.045197 2.869730 4.882092 1.407210 2.499277 14 C 2.847100 2.994429 5.875224 2.438832 3.849268 15 C 3.697780 3.804182 5.594948 2.960222 5.057031 16 C 1.734587 4.218125 7.165868 2.938791 4.277819 17 C 1.718397 6.332679 9.531582 4.986702 5.953432 18 C 2.540047 6.338191 8.789524 4.083497 5.354873 19 C 8.187440 11.551516 12.267382 7.977048 9.148176 20 C 3.984823 7.620119 9.490337 4.756821 6.053787 21 C 4.699705 8.700226 10.839975 6.072901 7.038376 22 C 6.072310 9.922792 11.637825 6.957304 7.940215 23 C 6.758220 10.190976 11.223801 6.761011 7.982458 24 C 6.291562 9.292052 9.927142 5.610074 7.129389 25 C 4.977356 7.977247 8.988970 4.476275 6.115814 26 C 5.273544 2.370014 3.620750 2.360543 3.013040 27 C 6.427561 3.618474 2.346085 2.654381 3.657326 28 C 7.590261 4.070346 1.346305 4.037220 4.668909 29 C 7.835853 3.614009 2.350033 4.948380 5.139687 30 C 6.923886 2.343800 3.605849 4.797116 4.700983 31 C 5.610527 1.356969 4.059853 3.683378 3.672806 32 H 8.042538 6.912413 6.818251 4.792360 3.126616 33 H 6.810714 3.414308 5.070532 4.311977 2.133346 34 H 4.119037 4.772522 5.744946 0.977273 3.239220 35 H 2.847491 2.277998 6.220684 3.355037 4.117420 36 H 2.453657 7.245884 10.610176 6.049573 6.881732 37 H 4.423413 8.706339 11.364056 6.572977 7.289804 38 H 6.768949 10.780686 12.683513 7.976622 8.785348 39 H 7.115228 9.734311 9.769775 5.797400 7.454749 40 H 4.919295 7.364922 7.984440 3.632062 5.624341 41 H 6.569824 4.507258 2.584588 2.261004 3.778041 42 H 8.867458 4.502993 2.590841 5.991346 6.107033 43 H 7.360084 2.554592 4.506142 5.763561 5.427216 44 H 4.183938 2.295702 6.144175 3.359258 2.073763 45 H 3.538203 3.824532 6.766972 2.722170 2.044083 46 H 4.193709 4.642464 5.468660 2.622917 5.180888 47 H 3.433608 4.388275 6.570019 3.939669 5.961080 48 H 4.592864 3.472153 4.882122 3.366749 5.264979 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445417 6.432263 0.000000 9 N 9.148919 11.236716 7.628257 0.000000 10 C 1.317531 1.358383 5.738665 9.920537 0.000000 11 C 2.200636 1.319478 5.665603 11.311574 2.087734 12 C 2.439809 3.603078 3.364716 10.017489 3.477163 13 C 3.301380 4.419040 2.967198 10.000020 4.296939 14 C 4.615412 5.900601 2.476453 10.045428 5.733854 15 C 5.743495 6.938269 3.180590 10.374797 6.788615 16 C 4.729346 6.442408 1.300655 8.885592 5.999020 17 C 6.068416 8.067867 2.302816 7.749419 7.380571 18 C 5.263776 7.382171 1.381663 6.857085 6.566908 19 C 8.224526 10.370070 6.488163 1.157400 9.081463 20 C 5.637208 7.870850 2.467399 5.383595 6.858390 21 C 6.540794 8.785770 3.729556 4.825826 7.716609 22 C 7.254907 9.499963 4.874470 3.505099 8.323067 23 C 7.173936 9.384025 5.086556 2.591376 8.151075 24 C 6.357924 8.530658 4.254260 3.505678 7.339345 25 C 5.537084 7.735368 2.876108 4.827062 6.652109 26 C 4.023349 4.375621 4.426853 11.337584 4.658141 27 C 4.395903 4.489814 5.188398 11.515011 4.783812 28 C 5.476661 5.062887 6.534335 12.830372 5.627703 29 C 6.166688 5.514163 7.205116 13.913646 6.297695 30 C 5.907901 5.417588 6.682014 13.776846 6.202459 31 C 4.903389 4.866237 5.356597 12.553528 5.430380 32 H 2.098286 2.150987 6.361049 9.624334 1.081058 33 H 3.229561 2.145914 6.159634 12.257437 3.146780 34 H 3.249708 5.038573 1.920249 8.151124 4.392290 35 H 5.092178 6.131812 3.316642 10.936985 6.147896 36 H 6.943280 8.962424 3.345266 7.701447 8.239908 37 H 6.911476 9.106836 4.065526 5.629609 8.110403 38 H 8.082512 10.305708 5.830638 3.487252 9.117760 39 H 6.613445 8.677537 4.894415 3.488349 7.475990 40 H 5.131492 7.227719 2.532283 5.640029 6.225335 41 H 4.191371 4.563337 4.939783 10.716836 4.592965 42 H 7.112063 6.238082 8.277741 14.915929 7.120706 43 H 6.701325 6.082854 7.437762 14.683431 6.967561 44 H 3.265992 3.955302 4.073848 10.944683 4.121078 45 H 2.527092 4.182703 2.756237 9.189197 3.751147 46 H 5.641198 6.969225 3.005558 9.657319 6.671609 47 H 6.641802 7.926090 3.474314 10.554142 7.748222 48 H 6.090611 6.952388 4.187112 11.338896 6.994838 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390875 1.551718 0.000000 14 C 4.799083 2.544448 1.563225 0.000000 15 C 5.897715 3.918833 2.562542 1.535152 0.000000 16 C 5.462593 2.976852 2.526403 1.506937 2.481674 17 C 7.239178 4.809187 4.825296 3.916773 4.665029 18 C 6.686314 4.391026 4.275046 3.672864 4.350984 19 C 10.358165 8.947769 8.922494 8.919796 9.277945 20 C 7.391506 5.362243 5.284937 4.937170 5.489379 21 C 8.368384 6.395509 6.522018 6.142992 6.775343 22 C 9.240759 7.469394 7.586151 7.340210 7.892895 23 C 9.242042 7.658066 7.620209 7.538625 7.942916 24 C 8.367323 6.821669 6.596234 6.599922 6.886172 25 C 7.399661 5.630693 5.345121 5.240331 5.575314 26 C 3.313091 2.515593 1.525464 2.537324 2.998013 27 C 3.738561 3.583923 2.536354 3.621036 3.662671 28 C 4.396219 4.719031 3.806063 4.763664 4.651949 29 C 4.696304 5.076518 4.348397 5.118542 5.091920 30 C 4.359237 4.386265 3.844259 4.417088 4.634277 31 C 3.669154 3.103767 2.557283 3.122677 3.614979 32 H 3.131436 4.463970 5.221960 6.637847 7.638961 33 H 1.080374 2.860667 3.597839 4.874954 5.922358 34 H 4.401312 2.663895 1.930568 2.482078 3.077287 35 H 4.910101 2.738186 2.163837 1.091726 2.153322 36 H 8.162104 5.770331 5.884831 4.952560 5.661546 37 H 8.608986 6.547742 6.810689 6.305307 7.047602 38 H 10.072648 8.327374 8.545177 8.269046 8.869982 39 H 8.617241 7.278180 6.938177 7.076303 7.229268 40 H 6.859403 5.149597 4.633936 4.619267 4.804857 41 H 4.034250 3.830416 2.733404 3.865112 3.816600 42 H 5.526342 6.123468 5.431204 6.168421 6.054739 43 H 4.999853 5.062607 4.689741 5.088637 5.345049 44 H 2.720426 1.089663 2.184901 2.813181 4.225219 45 H 3.297681 1.089281 2.176740 2.737663 4.183380 46 H 6.079476 4.222579 2.784013 2.169331 1.091277 47 H 6.848202 4.710781 3.511998 2.171237 1.091848 48 H 5.883960 4.244497 2.834326 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228451 1.363600 0.000000 19 C 7.737623 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717581 3.027144 2.500937 3.716518 1.399110 22 C 5.973068 4.402210 3.771734 2.451991 2.418992 23 C 6.320154 5.196350 4.265721 1.433977 2.792219 24 C 5.542388 4.933605 3.763194 2.452139 2.418940 25 C 4.161015 3.753900 2.487154 3.717392 1.398328 26 C 3.869694 6.254461 5.761967 10.288613 6.767449 27 C 4.877323 7.243323 6.561830 10.530613 7.377980 28 C 6.126864 8.530677 7.910494 11.866266 8.755303 29 C 6.576016 8.989330 8.553996 12.910298 9.549339 30 C 5.870135 8.219043 7.962922 12.723015 9.093148 31 C 4.531435 6.861596 6.611904 11.479362 7.764592 32 H 6.785348 7.984020 7.082124 8.879537 7.163039 33 H 5.739895 7.647453 7.230510 11.273890 8.085387 34 H 2.440856 4.190197 3.175593 7.094735 3.780942 35 H 2.120347 4.267093 4.331986 9.797985 5.703130 36 H 3.489498 1.079292 2.205135 6.597054 2.932770 37 H 4.820248 2.742034 2.723899 4.581618 2.158303 38 H 6.858819 5.066166 4.644152 2.672938 3.401457 39 H 6.184473 5.870678 4.631904 2.673275 3.401496 40 H 3.784516 4.022156 2.686836 4.590174 2.148067 41 H 4.899782 7.145640 6.290695 9.775349 6.920508 42 H 7.639177 10.054601 9.629526 13.928271 10.619142 43 H 6.510897 8.775359 8.659506 13.611558 9.864695 44 H 3.387682 5.160774 5.010528 9.858947 6.123007 45 H 2.569507 3.956069 3.547180 8.105962 4.479184 46 H 2.769338 4.791523 4.198244 8.597417 5.102225 47 H 2.685138 4.464749 4.392180 9.447913 5.588111 48 H 3.436931 5.698757 5.407223 10.257804 6.537322 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031940 9.070964 9.025994 7.925365 6.718693 27 C 8.702536 9.609484 9.366225 8.152159 7.069783 28 C 10.082639 10.990904 10.725152 9.490139 8.430813 29 C 10.839181 11.846399 11.706889 10.527261 9.387408 30 C 10.316664 11.422782 11.445318 10.360631 9.133103 31 C 8.963134 10.092021 10.174025 9.140588 7.882422 32 H 7.931224 8.369701 8.092765 7.334763 6.839064 33 H 9.088248 10.046326 10.106767 9.216363 8.167899 34 H 5.105336 5.995994 5.839452 4.726911 3.539265 35 H 6.797055 8.065465 8.393866 7.543033 6.170821 36 H 2.929225 4.246288 5.260325 5.271264 4.275219 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263979 9.056682 8.681812 7.414837 6.433358 42 H 11.915899 12.912380 12.744490 11.544436 10.426033 43 H 11.040905 12.199105 12.305217 11.267210 10.007194 44 H 7.076952 8.229158 8.540075 7.772013 6.543509 45 H 5.409975 6.503175 6.798037 6.086269 4.904908 46 H 6.455335 7.445030 7.325362 6.172326 4.940673 47 H 6.782547 7.941415 8.097210 7.135640 5.821601 48 H 7.837358 8.942435 8.944975 7.838046 6.554904 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626668 5.613920 6.431028 7.190960 7.201867 33 H 3.165145 3.687902 4.092555 4.082394 3.605919 34 H 3.200441 3.617294 4.999642 5.880574 5.636136 35 H 2.762627 4.037354 4.989106 5.046191 4.094161 36 H 7.309001 8.318974 9.601100 10.029735 9.215625 37 H 8.331632 9.142700 10.508563 11.151185 10.504513 38 H 10.046268 10.630536 12.013703 12.839165 12.369064 39 H 8.149335 8.192181 9.477638 10.607337 10.582084 40 H 5.905066 6.139517 7.478499 8.484790 8.322927 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739788 3.987820 4.920170 4.975270 4.040001 45 H 3.460993 4.488570 5.708038 6.129142 5.423372 46 H 3.319635 3.649072 4.727894 5.433646 5.217459 47 H 4.007901 4.724301 5.633938 5.957153 5.405163 48 H 2.671982 3.194757 3.927419 4.236647 3.850500 31 32 33 34 35 31 C 0.000000 32 H 6.467303 0.000000 33 H 3.108945 4.161364 0.000000 34 H 4.434618 5.022887 4.980497 0.000000 35 H 2.827859 7.126651 4.780470 3.484032 0.000000 36 H 7.860851 8.794876 8.574676 5.230834 5.211450 37 H 9.129082 8.392383 9.261828 5.633139 6.806457 38 H 11.022881 9.122404 10.880949 7.018208 8.931572 39 H 9.437840 7.381273 9.492893 5.012893 8.081815 40 H 7.130806 6.478492 7.590132 2.756910 5.632911 41 H 3.363411 5.279564 4.250898 3.182697 4.521245 42 H 3.383811 7.969395 4.846745 6.933347 6.052374 43 H 2.132492 7.987684 4.103469 6.554138 4.562659 44 H 2.799879 5.158747 2.678242 3.644680 2.561454 45 H 4.098888 4.602175 3.784185 2.559234 3.028713 46 H 4.242262 7.414803 6.258598 2.654001 3.060110 47 H 4.428914 8.595969 6.840312 3.882246 2.514210 48 H 3.069592 7.888042 5.750175 3.754967 2.473949 36 37 38 39 40 36 H 0.000000 37 H 2.316979 0.000000 38 H 4.708596 2.455995 0.000000 39 H 6.282683 4.951682 4.298159 0.000000 40 H 4.744361 4.292282 4.950941 2.470236 0.000000 41 H 8.221589 8.815416 10.100094 7.352228 5.457127 42 H 11.091005 12.233441 13.910333 11.583507 9.503161 43 H 9.723074 11.144935 13.113513 11.541499 9.239403 44 H 6.056441 7.087538 9.033031 8.286855 6.107765 45 H 4.864541 5.513199 7.319037 6.656126 4.598644 46 H 5.799081 6.885529 8.469007 6.399593 4.061909 47 H 5.351715 6.962975 8.869539 7.555337 5.164376 48 H 6.691918 8.110882 9.929665 8.105706 5.719915 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478584 5.974371 4.513709 0.000000 45 H 4.571408 7.186900 6.069408 1.770147 0.000000 46 H 3.490839 6.387379 6.050831 4.763314 4.411465 47 H 4.893554 6.870280 5.983375 4.909291 4.829049 48 H 3.557922 5.131723 4.545099 4.417891 4.744953 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299188 0.0724519 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4539491311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000018 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1365 732. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000066 0.000000716 0.000000201 2 9 0.000000299 0.000001096 0.000000594 3 9 -0.000000429 0.000000442 -0.000000035 4 8 -0.000000277 0.000000018 -0.000000113 5 7 0.000000742 -0.000000194 0.000000107 6 7 0.000000794 -0.000000521 0.000000166 7 7 0.000000768 -0.000000465 0.000000494 8 7 -0.000000157 -0.000000106 -0.000000032 9 7 -0.000000585 -0.000002044 -0.000001227 10 6 0.000001012 -0.000000951 0.000000430 11 6 0.000000985 0.000000091 0.000000686 12 6 0.000000348 -0.000000053 0.000000403 13 6 0.000000214 0.000000548 0.000000149 14 6 -0.000000258 0.000000316 0.000000230 15 6 -0.000000497 0.000000913 -0.000000018 16 6 -0.000000320 0.000000735 0.000000086 17 6 -0.000000193 0.000000343 0.000000026 18 6 -0.000000024 -0.000000036 -0.000000348 19 6 -0.000000254 -0.000001853 -0.000000766 20 6 -0.000000181 -0.000000549 -0.000000264 21 6 -0.000000069 -0.000000648 -0.000000414 22 6 -0.000000076 -0.000001101 -0.000000615 23 6 -0.000000441 -0.000001289 -0.000000779 24 6 -0.000000567 -0.000001149 -0.000000730 25 6 -0.000000443 -0.000000798 -0.000000552 26 6 -0.000000018 0.000000528 0.000000333 27 6 -0.000000114 0.000000383 0.000000005 28 6 -0.000000104 0.000000535 0.000000185 29 6 -0.000000043 0.000000973 0.000000306 30 6 0.000000203 0.000001115 0.000000491 31 6 0.000000188 0.000000999 0.000000561 32 1 0.000001019 -0.000001096 0.000000148 33 1 0.000000906 0.000000145 0.000000666 34 1 -0.000000094 -0.000000192 -0.000000131 35 1 -0.000000093 0.000000932 0.000000346 36 1 -0.000000028 0.000000218 0.000000048 37 1 0.000000040 -0.000000480 -0.000000153 38 1 -0.000000044 -0.000001222 -0.000000504 39 1 -0.000000647 -0.000001371 -0.000000925 40 1 -0.000000558 -0.000000600 -0.000000599 41 1 -0.000000272 0.000000095 -0.000000148 42 1 -0.000000063 0.000001097 0.000000418 43 1 0.000000269 0.000001416 0.000000714 44 1 0.000000628 0.000000462 0.000000533 45 1 0.000000562 0.000000097 0.000000410 46 1 -0.000000790 0.000000534 -0.000000298 47 1 -0.000000781 0.000000989 -0.000000086 48 1 -0.000000622 0.000000983 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000620 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 0.000000076 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 98 114 DE= 2.00D-11 DEPred=-3.34D-11 R=-6.00D-01 Trust test=-6.00D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00188 0.00278 0.00294 0.00450 0.00552 Eigenvalues --- 0.00851 0.01034 0.01348 0.01599 0.01666 Eigenvalues --- 0.01841 0.01963 0.02123 0.02130 0.02135 Eigenvalues --- 0.02177 0.02192 0.02222 0.02232 0.02235 Eigenvalues --- 0.02238 0.02245 0.02264 0.02270 0.02284 Eigenvalues --- 0.02293 0.02307 0.02322 0.02368 0.02520 Eigenvalues --- 0.02555 0.02892 0.03256 0.03553 0.04395 Eigenvalues --- 0.04772 0.05080 0.05220 0.05529 0.05577 Eigenvalues --- 0.05694 0.05987 0.06712 0.07042 0.07319 Eigenvalues --- 0.07344 0.08490 0.08535 0.09613 0.12792 Eigenvalues --- 0.15083 0.15598 0.15812 0.15960 0.15989 Eigenvalues --- 0.15998 0.16001 0.16004 0.16007 0.16016 Eigenvalues --- 0.16034 0.16117 0.16359 0.17303 0.17637 Eigenvalues --- 0.19008 0.19613 0.21430 0.22008 0.22047 Eigenvalues --- 0.22674 0.23063 0.23320 0.23544 0.23868 Eigenvalues --- 0.24116 0.24609 0.24892 0.24965 0.25006 Eigenvalues --- 0.25235 0.25652 0.25785 0.25985 0.27092 Eigenvalues --- 0.28473 0.29450 0.29975 0.30392 0.31962 Eigenvalues --- 0.32915 0.33358 0.34274 0.34630 0.34690 Eigenvalues --- 0.34719 0.35026 0.35054 0.35284 0.35521 Eigenvalues --- 0.35547 0.35579 0.35600 0.35627 0.35730 Eigenvalues --- 0.35939 0.36056 0.36096 0.36364 0.37088 Eigenvalues --- 0.38220 0.40771 0.41763 0.42730 0.43078 Eigenvalues --- 0.43622 0.44203 0.45973 0.46139 0.46733 Eigenvalues --- 0.47258 0.47351 0.47577 0.47755 0.48403 Eigenvalues --- 0.48709 0.48773 0.50816 0.51913 0.52044 Eigenvalues --- 0.52924 0.53783 0.55350 0.58271 0.60382 Eigenvalues --- 0.64485 0.67113 1.31019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.05695285D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48187 0.51813 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 0.00000 -0.00000 3.27789 R2 3.24730 -0.00000 -0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 -0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 -0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 -0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 -0.00000 0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 0.00000 -0.00000 2.18717 R16 2.04290 0.00000 -0.00000 0.00000 0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 -0.00000 0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78464 0.00000 -0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 0.00000 -0.00000 0.00000 2.70982 R33 2.64393 -0.00000 -0.00000 0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 -0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 0.00000 0.00000 -0.00000 0.00000 2.04823 R37 2.64230 -0.00000 -0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 0.00000 2.64075 R40 2.61627 0.00000 -0.00000 0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 -0.00000 0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 -0.00000 -0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11318 0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 0.00000 -0.00000 -0.00000 -0.00000 2.25997 A6 1.79151 0.00000 0.00000 -0.00000 0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 -0.00000 -0.00000 0.00000 -0.00000 1.96045 A9 2.00639 -0.00000 -0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 -0.00000 0.00000 -0.00000 2.15215 A12 1.92917 0.00000 0.00000 -0.00000 0.00000 1.92917 A13 2.14576 -0.00000 -0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 -0.00000 0.00000 1.96770 A16 1.89735 -0.00000 -0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 -0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 -0.00000 -0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 -0.00000 0.00000 1.89647 A21 1.91525 0.00000 0.00000 0.00000 0.00000 1.91525 A22 1.92452 0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 -0.00000 -0.00000 -0.00000 -0.00000 1.86985 A24 1.91186 -0.00000 -0.00000 0.00000 -0.00000 1.91186 A25 1.91406 0.00000 0.00000 -0.00000 0.00000 1.91406 A26 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A27 1.94766 0.00000 -0.00000 -0.00000 -0.00000 1.94766 A28 1.93272 -0.00000 -0.00000 -0.00000 -0.00000 1.93272 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 -0.00000 0.00000 1.90809 A31 1.90145 -0.00000 0.00000 0.00000 0.00000 1.90145 A32 1.89019 0.00000 0.00000 0.00000 0.00000 1.89019 A33 1.92382 0.00000 0.00000 -0.00000 0.00000 1.92382 A34 1.92587 0.00000 0.00000 0.00000 0.00000 1.92587 A35 1.93359 0.00000 -0.00000 -0.00000 -0.00000 1.93359 A36 1.89594 -0.00000 -0.00000 0.00000 -0.00000 1.89594 A37 1.89557 -0.00000 -0.00000 0.00000 -0.00000 1.89557 A38 1.88809 -0.00000 0.00000 0.00000 0.00000 1.88809 A39 1.98330 0.00000 0.00000 -0.00000 0.00000 1.98330 A40 2.14198 0.00000 0.00000 -0.00000 0.00000 2.14199 A41 2.15752 -0.00000 -0.00000 0.00000 -0.00000 2.15752 A42 1.92821 0.00000 -0.00000 0.00000 -0.00000 1.92821 A43 2.10941 0.00000 0.00000 -0.00000 0.00000 2.10941 A44 2.24536 -0.00000 -0.00000 0.00000 0.00000 2.24536 A45 1.99024 -0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08638 0.00000 -0.00000 -0.00000 -0.00000 2.08638 A47 2.20649 -0.00000 -0.00000 0.00000 0.00000 2.20649 A48 2.11244 -0.00000 0.00000 0.00000 0.00000 2.11244 A49 2.09402 0.00000 -0.00000 0.00000 -0.00000 2.09402 A50 2.07672 0.00000 0.00000 -0.00000 0.00000 2.07672 A51 2.10757 -0.00000 -0.00000 0.00000 -0.00000 2.10757 A52 2.09802 -0.00000 -0.00000 0.00000 0.00000 2.09802 A53 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08948 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 0.000082 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.466171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978059 7.926404 6.673587 2 9 0 -1.989419 10.819166 2.821705 3 9 0 2.367569 9.376281 -0.054893 4 8 0 1.084478 8.418447 4.469836 5 7 0 1.125875 11.197406 5.089309 6 7 0 2.143088 10.918413 5.935881 7 7 0 2.702452 12.622676 4.566925 8 7 0 -0.492323 7.381536 6.489979 9 7 0 3.769279 4.254742 11.990178 10 6 0 3.060288 11.796353 5.583955 11 6 0 1.480575 12.212770 4.284058 12 6 0 -0.101835 10.427951 5.115856 13 6 0 -0.055096 9.191362 4.179646 14 6 0 -1.351175 8.339224 4.373845 15 6 0 -1.368885 7.117875 3.443962 16 6 0 -1.478315 7.879555 5.803320 17 6 0 -2.193847 7.228683 8.034134 18 6 0 -0.874524 7.012764 7.765487 19 6 0 2.985389 4.722558 11.278675 20 6 0 0.121031 6.429871 8.682280 21 6 0 -0.114494 6.371347 10.060182 22 6 0 0.818184 5.810041 10.914165 23 6 0 2.013897 5.301912 10.397289 24 6 0 2.264460 5.362010 9.023825 25 6 0 1.322533 5.922492 8.178018 26 6 0 0.069751 9.649394 2.729936 27 6 0 1.178918 9.295019 1.966152 28 6 0 1.283334 9.734473 0.658318 29 6 0 0.320488 10.524934 0.057865 30 6 0 -0.791310 10.885718 0.808374 31 6 0 -0.893046 10.445740 2.114682 32 1 0 4.018734 11.847707 6.081380 33 1 0 0.825753 12.617988 3.526287 34 1 0 0.912952 7.973634 5.322938 35 1 0 -2.207707 8.974704 4.140639 36 1 0 -2.744114 7.002888 8.934742 37 1 0 -1.027612 6.782074 10.475279 38 1 0 0.628821 5.770775 11.980409 39 1 0 3.191771 4.967882 8.624693 40 1 0 1.511335 5.963731 7.112580 41 1 0 1.953976 8.677621 2.398861 42 1 0 0.440833 10.847477 -0.969075 43 1 0 -1.579817 11.502652 0.394564 44 1 0 -0.929713 11.081090 4.841280 45 1 0 -0.240095 10.104679 6.146833 46 1 0 -0.486708 6.499203 3.616867 47 1 0 -2.259824 6.513978 3.627448 48 1 0 -1.377206 7.427809 2.397707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917568 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647885 4.234222 4.799681 0.000000 5 N 5.481939 3.871711 5.596527 2.847468 0.000000 6 N 5.976828 5.175476 6.190148 3.085413 1.352495 7 N 7.665585 5.320912 5.657953 4.505864 2.188579 8 N 2.551367 5.245458 7.415749 2.764501 4.375077 9 N 9.342046 12.661563 13.163537 9.005562 10.139535 10 C 7.254339 5.838190 6.175209 4.068825 2.084555 11 C 6.630399 4.015154 5.259174 3.819462 1.343579 12 C 4.117879 2.996523 5.825857 2.421320 1.449150 13 C 4.045192 2.869730 4.882091 1.407210 2.499278 14 C 2.847101 2.994430 5.875225 2.438832 3.849269 15 C 3.697789 3.804185 5.594950 2.960219 5.057032 16 C 1.734587 4.218123 7.165868 2.938791 4.277820 17 C 1.718397 6.332675 9.531582 4.986700 5.953428 18 C 2.540047 6.338191 8.789523 4.083497 5.354881 19 C 8.187440 11.551523 12.267379 7.977051 9.148207 20 C 3.984823 7.620122 9.490335 4.756822 6.053804 21 C 4.699705 8.700229 10.839972 6.072900 7.038390 22 C 6.072310 9.922796 11.637822 6.957303 7.940234 23 C 6.758220 10.190981 11.223799 6.761013 7.982485 24 C 6.291561 9.292058 9.927141 5.610078 7.129421 25 C 4.977355 7.977251 8.988970 4.476279 6.115841 26 C 5.273540 2.370014 3.620750 2.360542 3.013035 27 C 6.427559 3.618475 2.346085 2.654380 3.657322 28 C 7.590260 4.070346 1.346305 4.037219 4.668902 29 C 7.835851 3.614009 2.350033 4.948379 5.139679 30 C 6.923882 2.343800 3.605848 4.797115 4.700974 31 C 5.610522 1.356969 4.059852 3.683378 3.672799 32 H 8.042539 6.912400 6.818220 4.792364 3.126616 33 H 6.810686 3.414293 5.070573 4.312003 2.133346 34 H 4.119036 4.772523 5.744944 0.977273 3.239232 35 H 2.847490 2.277999 6.220683 3.355037 4.117420 36 H 2.453657 7.245879 10.610176 6.049571 6.881725 37 H 4.423414 8.706341 11.364052 6.572974 7.289810 38 H 6.768949 10.780690 12.683509 7.976621 8.785364 39 H 7.115228 9.734317 9.769775 5.797406 7.454786 40 H 4.919294 7.364926 7.984441 3.632069 5.624371 41 H 6.569823 4.507258 2.584588 2.261003 3.778039 42 H 8.867456 4.502992 2.590840 5.991345 6.107024 43 H 7.360079 2.554592 4.506142 5.763561 5.427207 44 H 4.183912 2.295706 6.144180 3.359257 2.073762 45 H 3.538192 3.824539 6.766969 2.722167 2.044084 46 H 4.193718 4.642467 5.468665 2.622914 5.180890 47 H 3.433623 4.388278 6.570021 3.939667 5.961081 48 H 4.592873 3.472158 4.882123 3.366745 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445438 6.432284 0.000000 9 N 9.148964 11.236776 7.628257 0.000000 10 C 1.317531 1.358383 5.738688 9.920598 0.000000 11 C 2.200636 1.319478 5.665618 11.311617 2.087734 12 C 2.439810 3.603078 3.364720 10.017502 3.477163 13 C 3.301375 4.419047 2.967200 10.000025 4.296939 14 C 4.615414 5.900605 2.476452 10.045426 5.733857 15 C 5.743492 6.938276 3.180581 10.374781 6.788616 16 C 4.729354 6.442413 1.300655 8.885592 5.999029 17 C 6.068425 8.067865 2.302816 7.749419 7.380578 18 C 5.263795 7.382186 1.381663 6.857085 6.566929 19 C 8.224570 10.370125 6.488163 1.157399 9.081521 20 C 5.637237 7.870878 2.467399 5.383595 6.858425 21 C 6.540822 8.785793 3.729556 4.825826 7.716640 22 C 7.254940 9.499996 4.874469 3.505100 8.323107 23 C 7.173977 9.384073 5.086556 2.591376 8.151128 24 C 6.357968 8.530713 4.254259 3.505678 7.339402 25 C 5.537122 7.735414 2.876107 4.827062 6.652158 26 C 4.023334 4.375620 4.426854 11.337588 4.658130 27 C 4.395882 4.489820 5.188398 11.515011 4.783799 28 C 5.476637 5.062887 6.534335 12.830372 5.627683 29 C 6.166666 5.514155 7.205116 13.913647 6.297673 30 C 5.907883 5.417574 6.682014 13.776849 6.202439 31 C 4.903375 4.866226 5.356599 12.553532 5.430365 32 H 2.098286 2.150987 6.361075 9.624409 1.081058 33 H 3.229561 2.145914 6.159645 12.257475 3.146780 34 H 3.249717 5.038597 1.920251 8.151127 4.392307 35 H 5.092181 6.131809 3.316643 10.936987 6.147897 36 H 6.943288 8.962417 3.345266 7.701447 8.239913 37 H 6.911496 9.106846 4.065526 5.629609 8.110424 38 H 8.082543 10.305737 5.830638 3.487252 9.117798 39 H 6.613492 8.677603 4.894414 3.488349 7.476055 40 H 5.131531 7.227770 2.532282 5.640029 6.225386 41 H 4.191350 4.563352 4.939783 10.716835 4.592955 42 H 7.112040 6.238072 8.277741 14.915929 7.120682 43 H 6.701309 6.082835 7.437763 14.683436 6.967540 44 H 3.265994 3.955298 4.073846 10.944693 4.121077 45 H 2.527098 4.182702 2.756243 9.189208 3.751149 46 H 5.641194 6.969238 3.005548 9.657297 6.671613 47 H 6.641802 7.926096 3.474305 10.554122 7.748226 48 H 6.090604 6.952393 4.187105 11.338879 6.994835 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390883 1.551717 0.000000 14 C 4.799086 2.544448 1.563226 0.000000 15 C 5.897723 3.918833 2.562542 1.535152 0.000000 16 C 5.462594 2.976848 2.526402 1.506936 2.481674 17 C 7.239169 4.809177 4.825293 3.916773 4.665032 18 C 6.686322 4.391024 4.275045 3.672863 4.350980 19 C 10.358205 8.947782 8.922499 8.919794 9.277929 20 C 7.391525 5.362247 5.284939 4.937168 5.489370 21 C 8.368397 6.395510 6.522018 6.142991 6.775335 22 C 9.240780 7.469399 7.586152 7.340209 7.892885 23 C 9.242076 7.658076 7.620213 7.538623 7.942902 24 C 8.367364 6.821681 6.596238 6.599919 6.886155 25 C 7.399696 5.630704 5.345125 5.240328 5.575299 26 C 3.313097 2.515593 1.525464 2.537325 2.998016 27 C 3.738577 3.583923 2.536354 3.621036 3.662673 28 C 4.396231 4.719031 3.806062 4.763664 4.651952 29 C 4.696307 5.076519 4.348397 5.118542 5.091923 30 C 4.359233 4.386266 3.844259 4.417088 4.634281 31 C 3.669150 3.103768 2.557283 3.122677 3.614982 32 H 3.131436 4.463970 5.221959 6.637850 7.638961 33 H 1.080374 2.860666 3.597852 4.874956 5.922370 34 H 4.401334 2.663897 1.930569 2.482077 3.077281 35 H 4.910098 2.738188 2.163838 1.091726 2.153322 36 H 8.162091 5.770319 5.884826 4.952560 5.661550 37 H 8.608988 6.547740 6.810687 6.305307 7.047599 38 H 10.072665 8.327378 8.545178 8.269046 8.869974 39 H 8.617291 7.278196 6.938183 7.076299 7.229248 40 H 6.859443 5.149610 4.633941 4.619263 4.804838 41 H 4.034272 3.830414 2.733403 3.865113 3.816601 42 H 5.526345 6.123469 5.431204 6.168421 6.054742 43 H 4.999842 5.062609 4.689741 5.088638 5.345052 44 H 2.720419 1.089663 2.184900 2.813176 4.225216 45 H 3.297678 1.089281 2.176740 2.737666 4.183381 46 H 6.079489 4.222577 2.784013 2.169331 1.091277 47 H 6.848207 4.710781 3.511998 2.171237 1.091848 48 H 5.883968 4.244498 2.834325 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473568 4.226196 0.000000 21 C 4.717581 3.027145 2.500937 3.716518 1.399110 22 C 5.973068 4.402211 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542387 4.933605 3.763194 2.452139 2.418940 25 C 4.161014 3.753900 2.487154 3.717392 1.398328 26 C 3.869694 6.254458 5.761966 10.288615 6.767449 27 C 4.877323 7.243321 6.561829 10.530614 7.377980 28 C 6.126864 8.530676 7.910493 11.866266 8.755302 29 C 6.576015 8.989328 8.553995 12.910300 9.549339 30 C 5.870134 8.219040 7.962922 12.723019 9.093148 31 C 4.531434 6.861593 6.611903 11.479366 7.764593 32 H 6.785359 7.984034 7.082151 8.879608 7.163081 33 H 5.739891 7.647436 7.230511 11.273924 8.085400 34 H 2.440856 4.190196 3.175593 7.094737 3.780943 35 H 2.120347 4.267093 4.331986 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597054 2.932770 37 H 4.820249 2.742034 2.723899 4.581619 2.158303 38 H 6.858819 5.066166 4.644152 2.672938 3.401457 39 H 6.184472 5.870678 4.631904 2.673275 3.401496 40 H 3.784515 4.022156 2.686835 4.590174 2.148067 41 H 4.899782 7.145639 6.290694 9.775348 6.920507 42 H 7.639176 10.054600 9.629525 13.928272 10.619142 43 H 6.510896 8.775356 8.659505 13.611563 9.864696 44 H 3.387670 5.160755 5.010520 9.858956 6.123005 45 H 2.569507 3.956060 3.547179 8.105972 4.479188 46 H 2.769338 4.791525 4.198237 8.597397 5.102212 47 H 2.685139 4.464754 4.392176 9.447895 5.588101 48 H 3.436931 5.698760 5.407219 10.257788 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410198 2.784513 2.405881 1.384470 0.000000 26 C 8.031939 9.070965 9.025996 7.925368 6.718696 27 C 8.702534 9.609482 9.366225 8.152160 7.069784 28 C 10.082637 10.990902 10.725151 9.490140 8.430814 29 C 10.839181 11.846399 11.706890 10.527262 9.387409 30 C 10.316665 11.422784 11.445321 10.360633 9.133105 31 C 8.963135 10.092023 10.174029 9.140592 7.882424 32 H 7.931265 8.369752 8.092829 7.334830 6.839120 33 H 9.088254 10.046340 10.106795 9.216399 8.167929 34 H 5.105336 5.995994 5.839453 4.726915 3.539269 35 H 6.797058 8.065467 8.393867 7.543033 6.170820 36 H 2.929225 4.246289 5.260326 5.271265 4.275220 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868129 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263976 9.056679 8.681811 7.414838 6.433359 42 H 11.915898 12.912379 12.744490 11.544436 10.426034 43 H 11.040907 12.199108 12.305220 11.267213 10.007196 44 H 7.076948 8.229158 8.540080 7.772021 6.543514 45 H 5.409976 6.503178 6.798046 6.086279 4.904917 46 H 6.455323 7.445015 7.325343 6.172304 4.940653 47 H 6.782540 7.941404 8.097193 7.135619 5.821583 48 H 7.837351 8.942425 8.944961 7.838029 6.554889 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626653 5.613900 6.431001 7.190931 7.201843 33 H 3.165164 3.687936 4.092590 4.082417 3.605927 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762626 4.037353 4.989105 5.046189 4.094160 36 H 7.308998 8.318972 9.601098 10.029733 9.215621 37 H 8.331631 9.142697 10.508561 11.151183 10.504513 38 H 10.046268 10.630533 12.013701 12.839164 12.369065 39 H 8.149340 8.192183 9.477640 10.607339 10.582087 40 H 5.905070 6.139520 7.478500 8.484791 8.322929 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739791 3.987824 4.920175 4.975277 4.040008 45 H 3.460993 4.488568 5.708036 6.129143 5.423376 46 H 3.319638 3.649076 4.727899 5.433651 5.217464 47 H 4.007902 4.724303 5.633940 5.957156 5.405166 48 H 2.671984 3.194758 3.927422 4.236650 3.850505 31 32 33 34 35 31 C 0.000000 32 H 6.467285 0.000000 33 H 3.108949 4.161364 0.000000 34 H 4.434619 5.022903 4.980520 0.000000 35 H 2.827859 7.126653 4.780463 3.484033 0.000000 36 H 7.860846 8.794888 8.574654 5.230833 5.211450 37 H 9.129082 8.392413 9.261822 5.633136 6.806461 38 H 11.022883 9.122453 10.880959 7.018208 8.931575 39 H 9.437844 7.381349 9.492940 5.012898 8.081814 40 H 7.130809 6.478549 7.590168 2.756917 5.632908 41 H 3.363411 5.279547 4.250937 3.182695 4.521244 42 H 3.383811 7.969362 4.846767 6.933346 6.052373 43 H 2.132492 7.987659 4.103466 6.554138 4.562657 44 H 2.799885 5.158747 2.678231 3.644680 2.561451 45 H 4.098891 4.602179 3.784179 2.559233 3.028722 46 H 4.242267 7.414805 6.258617 2.653992 3.060110 47 H 4.428916 8.595972 6.840319 3.882240 2.514210 48 H 3.069597 7.888036 5.750190 3.754960 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316979 0.000000 38 H 4.708596 2.455995 0.000000 39 H 6.282683 4.951682 4.298159 0.000000 40 H 4.744362 4.292282 4.950941 2.470236 0.000000 41 H 8.221588 8.815412 10.100091 7.352230 5.457130 42 H 11.091002 12.233440 13.910332 11.583509 9.503162 43 H 9.723070 11.144936 13.113515 11.541503 9.239404 44 H 6.056419 7.087529 9.033030 8.286867 6.107772 45 H 4.864531 5.513196 7.319040 6.656139 4.598654 46 H 5.799084 6.885522 8.468993 6.399569 4.061886 47 H 5.351723 6.962974 8.869530 7.555313 5.164354 48 H 6.691922 8.110879 9.929656 8.105686 5.719897 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478586 5.974378 4.513716 0.000000 45 H 4.571403 7.186901 6.069413 1.770147 0.000000 46 H 3.490842 6.387384 6.050836 4.763311 4.411463 47 H 4.893555 6.870283 5.983378 4.909287 4.829051 48 H 3.557921 5.131726 4.545105 4.417892 4.744955 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299189 0.0724517 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4535523285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000015 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1333 708. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000021 0.000000646 0.000000198 2 9 0.000000398 0.000001075 0.000000636 3 9 -0.000000360 0.000000407 -0.000000078 4 8 -0.000000148 -0.000000052 -0.000000051 5 7 0.000000726 -0.000000164 0.000000375 6 7 0.000000571 -0.000000403 0.000000179 7 7 0.000001155 -0.000000503 0.000000457 8 7 -0.000000172 0.000000089 0.000000026 9 7 -0.000000582 -0.000001982 -0.000001217 10 6 0.000000939 -0.000000853 0.000000351 11 6 0.000000907 -0.000000200 0.000000595 12 6 0.000000425 0.000000071 0.000000426 13 6 0.000000106 0.000000505 0.000000095 14 6 -0.000000202 0.000000539 0.000000209 15 6 -0.000000539 0.000000889 -0.000000023 16 6 -0.000000206 0.000000499 0.000000074 17 6 -0.000000160 0.000000233 0.000000029 18 6 -0.000000083 -0.000000058 -0.000000337 19 6 -0.000000138 -0.000001970 -0.000000676 20 6 -0.000000206 -0.000000538 -0.000000254 21 6 -0.000000131 -0.000000679 -0.000000416 22 6 -0.000000208 -0.000001068 -0.000000515 23 6 -0.000000468 -0.000001246 -0.000000839 24 6 -0.000000471 -0.000001132 -0.000000849 25 6 -0.000000459 -0.000000748 -0.000000580 26 6 -0.000000063 0.000000541 0.000000259 27 6 -0.000000136 0.000000376 0.000000012 28 6 -0.000000158 0.000000560 0.000000178 29 6 -0.000000044 0.000000972 0.000000311 30 6 0.000000190 0.000001132 0.000000542 31 6 0.000000129 0.000000964 0.000000553 32 1 0.000000984 -0.000001085 0.000000173 33 1 0.000000886 0.000000188 0.000000584 34 1 -0.000000158 -0.000000150 -0.000000156 35 1 -0.000000053 0.000000950 0.000000331 36 1 -0.000000031 0.000000219 0.000000048 37 1 0.000000054 -0.000000527 -0.000000167 38 1 -0.000000045 -0.000001245 -0.000000486 39 1 -0.000000617 -0.000001339 -0.000000914 40 1 -0.000000543 -0.000000604 -0.000000566 41 1 -0.000000284 0.000000086 -0.000000167 42 1 -0.000000055 0.000001109 0.000000406 43 1 0.000000289 0.000001427 0.000000724 44 1 0.000000631 0.000000474 0.000000557 45 1 0.000000533 0.000000044 0.000000343 46 1 -0.000000777 0.000000530 -0.000000290 47 1 -0.000000773 0.000001010 -0.000000082 48 1 -0.000000629 0.000001009 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001982 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000063 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 98 115 DE= -1.82D-11 DEPred=-2.47D-11 R= 7.38D-01 Trust test= 7.38D-01 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00211 0.00253 0.00297 0.00461 0.00715 Eigenvalues --- 0.00853 0.01041 0.01326 0.01631 0.01671 Eigenvalues --- 0.01842 0.01963 0.02124 0.02129 0.02134 Eigenvalues --- 0.02178 0.02191 0.02223 0.02232 0.02237 Eigenvalues --- 0.02240 0.02244 0.02265 0.02270 0.02284 Eigenvalues --- 0.02292 0.02308 0.02328 0.02375 0.02519 Eigenvalues --- 0.02564 0.02888 0.03255 0.03566 0.04409 Eigenvalues --- 0.04792 0.05112 0.05240 0.05527 0.05577 Eigenvalues --- 0.05672 0.06015 0.06715 0.07044 0.07394 Eigenvalues --- 0.07899 0.08515 0.08547 0.09613 0.12757 Eigenvalues --- 0.15009 0.15551 0.15798 0.15960 0.15989 Eigenvalues --- 0.15998 0.16001 0.16004 0.16009 0.16017 Eigenvalues --- 0.16034 0.16118 0.16312 0.17260 0.17605 Eigenvalues --- 0.18948 0.19682 0.21467 0.22010 0.22072 Eigenvalues --- 0.22763 0.23074 0.23315 0.23573 0.23866 Eigenvalues --- 0.24120 0.24612 0.24922 0.24966 0.25005 Eigenvalues --- 0.25215 0.25681 0.25790 0.26011 0.27106 Eigenvalues --- 0.28515 0.29451 0.29952 0.30387 0.31810 Eigenvalues --- 0.32934 0.33339 0.34281 0.34633 0.34685 Eigenvalues --- 0.34718 0.35027 0.35038 0.35296 0.35520 Eigenvalues --- 0.35547 0.35579 0.35600 0.35616 0.35731 Eigenvalues --- 0.35945 0.36058 0.36091 0.36372 0.37061 Eigenvalues --- 0.38210 0.40805 0.41693 0.42735 0.43099 Eigenvalues --- 0.43598 0.44219 0.45929 0.46136 0.46746 Eigenvalues --- 0.47256 0.47349 0.47582 0.47753 0.48405 Eigenvalues --- 0.48699 0.48767 0.50560 0.51988 0.52057 Eigenvalues --- 0.52919 0.53755 0.55323 0.57869 0.60427 Eigenvalues --- 0.64119 0.67113 1.31077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-5.53667249D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10874160D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.187171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978072 7.926359 6.673568 2 9 0 -1.989425 10.819176 2.821712 3 9 0 2.367553 9.376291 -0.054902 4 8 0 1.084469 8.418443 4.469828 5 7 0 1.125882 11.197382 5.089327 6 7 0 2.143063 10.918390 5.935937 7 7 0 2.702504 12.622607 4.566957 8 7 0 -0.492326 7.381538 6.489971 9 7 0 3.769307 4.254814 11.990189 10 6 0 3.060292 11.796303 5.584019 11 6 0 1.480627 12.212718 4.284061 12 6 0 -0.101841 10.427947 5.115855 13 6 0 -0.055105 9.191360 4.179640 14 6 0 -1.351185 8.339223 4.373838 15 6 0 -1.368901 7.117881 3.443944 16 6 0 -1.478323 7.879543 5.803309 17 6 0 -2.193856 7.228645 8.034115 18 6 0 -0.874527 7.012753 7.765475 19 6 0 2.985411 4.722615 11.278681 20 6 0 0.121033 6.429875 8.682273 21 6 0 -0.114487 6.371367 10.060175 22 6 0 0.818197 5.810077 10.914163 23 6 0 2.013912 5.301950 10.397290 24 6 0 2.264471 5.362032 9.023825 25 6 0 1.322538 5.922498 8.178013 26 6 0 0.069740 9.649398 2.729932 27 6 0 1.178905 9.295022 1.966144 28 6 0 1.283320 9.734483 0.658313 29 6 0 0.320478 10.524951 0.057866 30 6 0 -0.791318 10.885736 0.808379 31 6 0 -0.893054 10.445751 2.114685 32 1 0 4.018723 11.847651 6.081472 33 1 0 0.825838 12.617929 3.526260 34 1 0 0.912944 7.973632 5.322931 35 1 0 -2.207716 8.974707 4.140639 36 1 0 -2.744123 7.002835 8.934720 37 1 0 -1.027607 6.782094 10.475269 38 1 0 0.628838 5.770824 11.980408 39 1 0 3.191783 4.967905 8.624695 40 1 0 1.511336 5.963725 7.112574 41 1 0 1.953961 8.677618 2.398849 42 1 0 0.440822 10.847501 -0.969071 43 1 0 -1.579823 11.502676 0.394574 44 1 0 -0.929707 11.081098 4.841271 45 1 0 -0.240117 10.104673 6.146829 46 1 0 -0.486727 6.499205 3.616842 47 1 0 -2.259842 6.513987 3.627428 48 1 0 -1.377224 7.427825 2.397692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917581 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647888 4.234221 4.799683 0.000000 5 N 5.481956 3.871725 5.596536 2.847454 0.000000 6 N 5.976819 5.175490 6.190203 3.085422 1.352494 7 N 7.665605 5.320944 5.657945 4.505826 2.188579 8 N 2.551367 5.245454 7.415747 2.764495 4.375050 9 N 9.342046 12.661548 13.163534 9.005553 10.139469 10 C 7.254338 5.838215 6.175255 4.068813 2.084555 11 C 6.630431 4.015182 5.259140 3.819421 1.343579 12 C 4.117902 2.996519 5.825857 2.421320 1.449151 13 C 4.045200 2.869729 4.882091 1.407210 2.499276 14 C 2.847100 2.994430 5.875224 2.438832 3.849267 15 C 3.697775 3.804182 5.594946 2.960223 5.057030 16 C 1.734587 4.218126 7.165867 2.938790 4.277815 17 C 1.718398 6.332682 9.531581 4.986700 5.953428 18 C 2.540047 6.338190 8.789522 4.083494 5.354860 19 C 8.187440 11.551509 12.267377 7.977042 9.148145 20 C 3.984823 7.620116 9.490334 4.756816 6.053767 21 C 4.699705 8.700216 10.839967 6.072891 7.038343 22 C 6.072311 9.922781 11.637816 6.957293 7.940178 23 C 6.758219 10.190969 11.223797 6.761005 7.982429 24 C 6.291561 9.292053 9.927143 5.610075 7.129373 25 C 4.977355 7.977250 8.988973 4.476277 6.115803 26 C 5.273546 2.370014 3.620750 2.360543 3.013044 27 C 6.427561 3.618474 2.346085 2.654381 3.657329 28 C 7.590262 4.070346 1.346305 4.037220 4.668913 29 C 7.835855 3.614009 2.350033 4.948380 5.139693 30 C 6.923890 2.343800 3.605849 4.797116 4.700989 31 C 5.610531 1.356969 4.059853 3.683378 3.672812 32 H 8.042527 6.912426 6.818289 4.792360 3.126617 33 H 6.810735 3.414324 5.070486 4.311949 2.133345 34 H 4.119037 4.772521 5.744947 0.977273 3.239209 35 H 2.847492 2.278000 6.220684 3.355038 4.117422 36 H 2.453658 7.245888 10.610175 6.049572 6.881729 37 H 4.423414 8.706323 11.364043 6.572962 7.289764 38 H 6.768950 10.780671 12.683501 7.976609 8.785304 39 H 7.115227 9.734315 9.769781 5.797405 7.454740 40 H 4.919293 7.364932 7.984448 3.632074 5.624345 41 H 6.569823 4.507258 2.584588 2.261005 3.778042 42 H 8.867460 4.502992 2.590841 5.991346 6.107039 43 H 7.360089 2.554593 4.506142 5.763561 5.427223 44 H 4.183957 2.295697 6.144168 3.359257 2.073764 45 H 3.538207 3.824525 6.766974 2.722174 2.044082 46 H 4.193703 4.642465 5.468660 2.622921 5.180886 47 H 3.433601 4.388275 6.570017 3.939671 5.961079 48 H 4.592860 3.472153 4.882119 3.366749 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445396 6.432241 0.000000 9 N 9.148873 11.236654 7.628257 0.000000 10 C 1.317531 1.358383 5.738640 9.920472 0.000000 11 C 2.200636 1.319478 5.665587 11.311529 2.087734 12 C 2.439808 3.603079 3.364711 10.017475 3.477163 13 C 3.301386 4.419036 2.967195 10.000014 4.296941 14 C 4.615411 5.900600 2.476453 10.045428 5.733853 15 C 5.743499 6.938264 3.180594 10.374807 6.788615 16 C 4.729335 6.442401 1.300655 8.885592 5.999010 17 C 6.068397 8.067860 2.302816 7.749419 7.380552 18 C 5.263750 7.382150 1.381663 6.857085 6.566880 19 C 8.224481 10.370012 6.488163 1.157399 9.081401 20 C 5.637174 7.870816 2.467399 5.383595 6.858350 21 C 6.540741 8.785721 3.729553 4.825826 7.716549 22 C 7.254851 9.499906 4.874468 3.505099 8.323000 23 C 7.173893 9.383973 5.086556 2.591377 8.151018 24 C 6.357901 8.530621 4.254262 3.505678 7.339307 25 C 5.537066 7.735341 2.876111 4.827062 6.652081 26 C 4.023366 4.375623 4.426850 11.337578 4.658155 27 C 4.395927 4.489812 5.188395 11.515005 4.783831 28 C 5.476687 5.062889 6.534333 12.830366 5.627727 29 C 6.166711 5.514174 7.205114 13.913639 6.297720 30 C 5.907919 5.417603 6.682012 13.776839 6.202481 31 C 4.903403 4.866249 5.356596 12.553521 5.430397 32 H 2.098287 2.150987 6.361021 9.624256 1.081058 33 H 3.229560 2.145915 6.159621 12.257398 3.146781 34 H 3.249702 5.038550 1.920245 8.151119 4.392275 35 H 5.092178 6.131818 3.316642 10.936984 6.147899 36 H 6.943259 8.962418 3.345265 7.701446 8.239888 37 H 6.911413 9.106782 4.065521 5.629609 8.110336 38 H 8.082446 10.305642 5.830635 3.487251 9.117683 39 H 6.613434 8.677505 4.894418 3.488349 7.475963 40 H 5.131496 7.227707 2.532289 5.640030 6.225328 41 H 4.191397 4.563327 4.939780 10.716831 4.592980 42 H 7.112087 6.238094 8.277740 14.915922 7.120733 43 H 6.701340 6.082873 7.437761 14.683424 6.967583 44 H 3.265988 3.955307 4.073851 10.944674 4.121078 45 H 2.527084 4.182703 2.756233 9.189188 3.751142 46 H 5.641204 6.969216 3.005564 9.657331 6.671609 47 H 6.641803 7.926086 3.474322 10.554158 7.748222 48 H 6.090619 6.952385 4.187115 11.338904 6.994843 11 12 13 14 15 11 C 0.000000 12 C 2.526162 0.000000 13 C 3.390867 1.551718 0.000000 14 C 4.799082 2.544448 1.563226 0.000000 15 C 5.897708 3.918834 2.562542 1.535152 0.000000 16 C 5.462591 2.976853 2.526403 1.506936 2.481674 17 C 7.239179 4.809190 4.825297 3.916773 4.665028 18 C 6.686302 4.391023 4.275044 3.672864 4.350987 19 C 10.358123 8.947757 8.922489 8.919797 9.277954 20 C 7.391484 5.362237 5.284934 4.937170 5.489385 21 C 8.368349 6.395491 6.522008 6.142989 6.775349 22 C 9.240718 7.469375 7.586141 7.340208 7.892903 23 C 9.242005 7.658055 7.620204 7.538625 7.942924 24 C 8.367297 6.821668 6.596235 6.599925 6.886179 25 C 7.399643 5.630696 5.345124 5.240334 5.575320 26 C 3.313085 2.515593 1.525463 2.537324 2.998012 27 C 3.738546 3.583923 2.536354 3.621035 3.662670 28 C 4.396206 4.719030 3.806062 4.763664 4.651948 29 C 4.696299 5.076516 4.348396 5.118543 5.091920 30 C 4.359241 4.386262 3.844258 4.417089 4.634278 31 C 3.669159 3.103765 2.557283 3.122678 3.614980 32 H 3.131436 4.463970 5.221965 6.637846 7.638963 33 H 1.080374 2.860669 3.597825 4.874951 5.922346 34 H 4.401291 2.663894 1.930568 2.482079 3.077290 35 H 4.910108 2.738186 2.163838 1.091727 2.153322 36 H 8.162108 5.770335 5.884831 4.952560 5.661544 37 H 8.608947 6.547718 6.810673 6.305301 7.047607 38 H 10.072601 8.327351 8.545164 8.269043 8.869991 39 H 8.617219 7.278185 6.938182 7.076307 7.229275 40 H 6.859397 5.149611 4.633947 4.619273 4.804860 41 H 4.034229 3.830417 2.733404 3.865111 3.816598 42 H 5.526338 6.123466 5.431204 6.168422 6.054739 43 H 4.999862 5.062604 4.689741 5.088639 5.345051 44 H 2.720433 1.089663 2.184901 2.813187 4.225222 45 H 3.297683 1.089281 2.176740 2.737660 4.183379 46 H 6.079465 4.222581 2.784015 2.169331 1.091277 47 H 6.848198 4.710782 3.511999 2.171237 1.091848 48 H 5.883953 4.244495 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737623 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717579 3.027147 2.500937 3.716518 1.399110 22 C 5.973066 4.402212 3.771734 2.451991 2.418992 23 C 6.320154 5.196350 4.265720 1.433977 2.792219 24 C 5.542390 4.933604 3.763194 2.452139 2.418940 25 C 4.161017 3.753898 2.487154 3.717392 1.398328 26 C 3.869694 6.254460 5.761965 10.288607 6.767445 27 C 4.877322 7.243322 6.561827 10.530608 7.377977 28 C 6.126864 8.530677 7.910492 11.866261 8.755300 29 C 6.576016 8.989331 8.553994 12.910293 9.549336 30 C 5.870136 8.219045 7.962921 12.723009 9.093145 31 C 4.531436 6.861598 6.611903 11.479355 7.764589 32 H 6.785334 7.983994 7.082090 8.879462 7.162991 33 H 5.739897 7.647464 7.230505 11.273854 8.085372 34 H 2.440855 4.190195 3.175589 7.094730 3.780937 35 H 2.120347 4.267093 4.331985 9.797984 5.703129 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820244 2.742039 2.723898 4.581619 2.158302 38 H 6.858817 5.066169 4.644152 2.672938 3.401457 39 H 6.184476 5.870676 4.631904 2.673275 3.401496 40 H 3.784520 4.022152 2.686835 4.590174 2.148067 41 H 4.899780 7.145638 6.290692 9.775344 6.920505 42 H 7.639177 10.054602 9.629525 13.928266 10.619140 43 H 6.510899 8.775362 8.659506 13.611552 9.864693 44 H 3.387691 5.160787 5.010534 9.858940 6.123008 45 H 2.569506 3.956070 3.547177 8.105954 4.479179 46 H 2.769338 4.791521 4.198247 8.597429 5.102232 47 H 2.685140 4.464749 4.392186 9.447929 5.588121 48 H 3.436931 5.698757 5.407225 10.257811 6.537326 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031930 9.070954 9.025989 7.925366 6.718696 27 C 8.702526 9.609474 9.366220 8.152160 7.069785 28 C 10.082630 10.990894 10.725147 9.490140 8.430816 29 C 10.839172 11.846390 11.706884 10.527262 9.387411 30 C 10.316655 11.422772 11.445313 10.360632 9.133106 31 C 8.963124 10.092010 10.174020 9.140589 7.882425 32 H 7.931153 8.369621 8.092697 7.334718 6.839030 33 H 9.088224 10.046294 10.106736 9.216340 8.167884 34 H 5.105326 5.995984 5.839446 4.726912 3.539268 35 H 6.797051 8.065461 8.393864 7.543035 6.170823 36 H 2.929230 4.246291 5.260324 5.271260 4.275214 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263970 9.056673 8.681808 7.414838 6.433360 42 H 11.915890 12.912370 12.744485 11.544437 10.426036 43 H 11.040896 12.199095 12.305212 11.267212 10.007198 44 H 7.076943 8.229146 8.540069 7.772016 6.543517 45 H 5.409958 6.503158 6.798030 6.086272 4.904915 46 H 6.455343 7.445040 7.325372 6.172334 4.940679 47 H 6.782560 7.941431 8.097224 7.135650 5.821609 48 H 7.837363 8.942441 8.944982 7.838052 6.554909 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374712 2.713582 2.389442 1.382162 32 H 5.626686 5.613947 6.431062 7.190993 7.201895 33 H 3.165123 3.687863 4.092515 4.082365 3.605907 34 H 3.200441 3.617295 4.999643 5.880574 5.636137 35 H 2.762627 4.037354 4.989107 5.046192 4.094163 36 H 7.309002 8.318973 9.601099 10.029736 9.215627 37 H 8.331618 9.142686 10.508550 11.151171 10.504498 38 H 10.046254 10.630523 12.013691 12.839152 12.369050 39 H 8.149341 8.192186 9.477644 10.607343 10.582089 40 H 5.905076 6.139526 7.478508 8.484800 8.322937 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739784 3.987815 4.920163 4.975261 4.039992 45 H 3.460992 4.488572 5.708039 6.129141 5.423369 46 H 3.319636 3.649072 4.727894 5.433648 5.217461 47 H 4.007899 4.724299 5.633937 5.957152 5.405164 48 H 2.671980 3.194754 3.927417 4.236646 3.850500 31 32 33 34 35 31 C 0.000000 32 H 6.467324 0.000000 33 H 3.108937 4.161365 0.000000 34 H 4.434619 5.022874 4.980473 0.000000 35 H 2.827861 7.126653 4.780479 3.484033 0.000000 36 H 7.860853 8.794847 8.574692 5.230832 5.211451 37 H 9.129067 8.392304 9.261802 5.633125 6.806449 38 H 11.022867 9.122312 10.880913 7.018196 8.931566 39 H 9.437845 7.381241 9.492872 5.012898 8.081819 40 H 7.130816 6.478483 7.590124 2.756922 5.632917 41 H 3.363411 5.279589 4.250855 3.182698 4.521244 42 H 3.383811 7.969432 4.846716 6.933348 6.052376 43 H 2.132492 7.987711 4.103468 6.554139 4.562661 44 H 2.799872 5.158745 2.678253 3.644682 2.561460 45 H 4.098883 4.602169 3.784190 2.559237 3.028707 46 H 4.242264 7.414806 6.258580 2.654007 3.060111 47 H 4.428913 8.595969 6.840305 3.882250 2.514209 48 H 3.069592 7.888050 5.750159 3.754969 2.473949 36 37 38 39 40 36 H 0.000000 37 H 2.316991 0.000000 38 H 4.708602 2.455996 0.000000 39 H 6.282677 4.951682 4.298159 0.000000 40 H 4.744354 4.292281 4.950941 2.470237 0.000000 41 H 8.221587 8.815403 10.100083 7.352233 5.457136 42 H 11.091006 12.233428 13.910320 11.583513 9.503170 43 H 9.723078 11.144921 13.113499 11.541505 9.239413 44 H 6.056456 7.087522 9.033014 8.286863 6.107783 45 H 4.864543 5.513173 7.319014 6.656136 4.598662 46 H 5.799078 6.885536 8.469017 6.399601 4.061912 47 H 5.351714 6.962989 8.869557 7.555346 5.164379 48 H 6.691917 8.110885 9.929671 8.105713 5.719919 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524240 0.000000 44 H 4.478581 5.974362 4.513701 0.000000 45 H 4.571413 7.186898 6.069403 1.770147 0.000000 46 H 3.490838 6.387380 6.050834 4.763319 4.411468 47 H 4.893552 6.870279 5.983376 4.909296 4.829047 48 H 3.557918 5.131722 4.545101 4.417891 4.744950 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299187 0.0724521 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4546364019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000041 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 583. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2059 78. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1399 612. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000038 0.000000731 0.000000307 2 9 0.000000226 0.000001131 0.000000590 3 9 -0.000000380 0.000000430 -0.000000068 4 8 -0.000000207 0.000000074 -0.000000227 5 7 0.000000567 -0.000000208 0.000000215 6 7 0.000000993 -0.000000686 0.000000305 7 7 0.000000707 -0.000000441 0.000000519 8 7 -0.000000278 -0.000000106 -0.000000277 9 7 -0.000000579 -0.000002097 -0.000001216 10 6 0.000000950 -0.000000858 0.000000247 11 6 0.000000911 0.000000053 0.000000584 12 6 0.000000587 0.000000186 0.000000330 13 6 0.000000063 0.000000298 0.000000344 14 6 -0.000000120 0.000000532 0.000000115 15 6 -0.000000672 0.000000823 -0.000000067 16 6 -0.000000125 0.000000624 0.000000182 17 6 -0.000000094 0.000000355 0.000000041 18 6 -0.000000106 -0.000000083 -0.000000051 19 6 -0.000000267 -0.000001772 -0.000000820 20 6 -0.000000264 -0.000000497 -0.000000359 21 6 -0.000000044 -0.000000665 -0.000000373 22 6 -0.000000264 -0.000001057 -0.000000599 23 6 -0.000000366 -0.000001358 -0.000000725 24 6 -0.000000599 -0.000001096 -0.000000874 25 6 -0.000000374 -0.000000796 -0.000000529 26 6 0.000000166 0.000000555 0.000000235 27 6 -0.000000125 0.000000354 0.000000026 28 6 -0.000000225 0.000000583 0.000000181 29 6 0.000000008 0.000000968 0.000000327 30 6 0.000000174 0.000001113 0.000000477 31 6 0.000000222 0.000000948 0.000000449 32 1 0.000001001 -0.000001148 0.000000175 33 1 0.000000967 0.000000209 0.000000732 34 1 -0.000000138 -0.000000186 -0.000000118 35 1 -0.000000040 0.000000905 0.000000372 36 1 -0.000000058 0.000000213 0.000000062 37 1 0.000000042 -0.000000510 -0.000000125 38 1 -0.000000075 -0.000001241 -0.000000498 39 1 -0.000000608 -0.000001363 -0.000000937 40 1 -0.000000495 -0.000000601 -0.000000592 41 1 -0.000000298 0.000000116 -0.000000108 42 1 -0.000000045 0.000001091 0.000000413 43 1 0.000000235 0.000001421 0.000000739 44 1 0.000000621 0.000000415 0.000000576 45 1 0.000000497 0.000000093 0.000000397 46 1 -0.000000725 0.000000568 -0.000000261 47 1 -0.000000721 0.000001019 -0.000000083 48 1 -0.000000609 0.000000961 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002097 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000077 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 98 116 DE= -3.82D-11 DEPred=-2.19D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00215 0.00290 0.00324 0.00462 0.00618 Eigenvalues --- 0.00851 0.01036 0.01322 0.01618 0.01668 Eigenvalues --- 0.01841 0.01964 0.02123 0.02132 0.02133 Eigenvalues --- 0.02177 0.02192 0.02223 0.02232 0.02237 Eigenvalues --- 0.02238 0.02246 0.02265 0.02270 0.02285 Eigenvalues --- 0.02293 0.02308 0.02328 0.02372 0.02520 Eigenvalues --- 0.02556 0.02900 0.03266 0.03563 0.04391 Eigenvalues --- 0.04786 0.05097 0.05224 0.05529 0.05578 Eigenvalues --- 0.05684 0.05990 0.06715 0.07043 0.07363 Eigenvalues --- 0.07836 0.08513 0.08542 0.09603 0.12803 Eigenvalues --- 0.15046 0.15570 0.15792 0.15960 0.15988 Eigenvalues --- 0.15998 0.16001 0.16004 0.16009 0.16017 Eigenvalues --- 0.16034 0.16113 0.16317 0.17288 0.17616 Eigenvalues --- 0.19031 0.19655 0.21415 0.22005 0.22046 Eigenvalues --- 0.22697 0.23068 0.23313 0.23551 0.23858 Eigenvalues --- 0.24122 0.24612 0.24920 0.24965 0.25006 Eigenvalues --- 0.25221 0.25647 0.25777 0.25976 0.27081 Eigenvalues --- 0.28500 0.29450 0.29957 0.30387 0.31948 Eigenvalues --- 0.32934 0.33335 0.34269 0.34633 0.34677 Eigenvalues --- 0.34719 0.35026 0.35045 0.35302 0.35520 Eigenvalues --- 0.35547 0.35579 0.35601 0.35628 0.35730 Eigenvalues --- 0.35946 0.36058 0.36096 0.36362 0.37085 Eigenvalues --- 0.38220 0.40805 0.41691 0.42741 0.43096 Eigenvalues --- 0.43618 0.44206 0.45937 0.46137 0.46746 Eigenvalues --- 0.47257 0.47352 0.47578 0.47759 0.48410 Eigenvalues --- 0.48685 0.48789 0.50715 0.51935 0.52053 Eigenvalues --- 0.52925 0.53739 0.55373 0.57959 0.60392 Eigenvalues --- 0.64119 0.67116 1.31053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.14057546D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36703 0.63297 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 -0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 -0.00000 -0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 -0.00000 0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 -0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R13 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0.00000 -0.00000 0.00000 -3.13392 D99 3.13791 -0.00000 0.00000 0.00000 0.00000 3.13791 D100 0.00427 -0.00000 0.00000 0.00000 0.00000 0.00427 D101 -3.12672 -0.00000 -0.00000 0.00000 -0.00000 -3.12672 D102 0.01492 -0.00000 -0.00000 0.00000 -0.00000 0.01492 D103 0.00018 0.00000 -0.00000 0.00000 0.00000 0.00018 D104 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D105 -0.01164 -0.00000 0.00000 -0.00000 0.00000 -0.01164 D106 3.12677 0.00000 0.00000 -0.00000 0.00000 3.12677 D107 -3.13827 -0.00000 0.00000 -0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D109 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 D110 -0.00036 -0.00000 -0.00000 0.00000 -0.00000 -0.00036 D111 -0.00074 0.00000 -0.00000 0.00000 0.00000 -0.00074 D112 3.14118 0.00000 -0.00000 0.00000 -0.00000 3.14118 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 0.00000 0.00000 -0.00000 0.00000 0.00049 D115 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D116 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D120 0.00061 0.00000 -0.00000 -0.00000 -0.00000 0.00061 D121 3.13818 0.00000 -0.00000 0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 -0.00000 0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.647441D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978066 7.926385 6.673580 2 9 0 -1.989420 10.819172 2.821709 3 9 0 2.367562 9.376283 -0.054896 4 8 0 1.084474 8.418443 4.469832 5 7 0 1.125879 11.197395 5.089316 6 7 0 2.143082 10.918401 5.935899 7 7 0 2.702473 12.622648 4.566935 8 7 0 -0.492325 7.381538 6.489976 9 7 0 3.769292 4.254775 11.990183 10 6 0 3.060293 11.796331 5.583975 11 6 0 1.480595 12.212749 4.284059 12 6 0 -0.101836 10.427949 5.115856 13 6 0 -0.055100 9.191361 4.179644 14 6 0 -1.351180 8.339224 4.373843 15 6 0 -1.368893 7.117878 3.443955 16 6 0 -1.478319 7.879551 5.803316 17 6 0 -2.193852 7.228665 8.034126 18 6 0 -0.874527 7.012759 7.765483 19 6 0 2.985399 4.722584 11.278678 20 6 0 0.121031 6.429872 8.682278 21 6 0 -0.114495 6.371349 10.060179 22 6 0 0.818186 5.810050 10.914164 23 6 0 2.013903 5.301929 10.397289 24 6 0 2.264467 5.362026 9.023826 25 6 0 1.322537 5.922500 8.178017 26 6 0 0.069747 9.649395 2.729935 27 6 0 1.178912 9.295019 1.966149 28 6 0 1.283328 9.734476 0.658317 29 6 0 0.320485 10.524941 0.057866 30 6 0 -0.791312 10.885726 0.808377 31 6 0 -0.893048 10.445745 2.114684 32 1 0 4.018734 11.847681 6.081409 33 1 0 0.825785 12.617967 3.526279 34 1 0 0.912948 7.973632 5.322935 35 1 0 -2.207711 8.974706 4.140640 36 1 0 -2.744119 7.002864 8.934732 37 1 0 -1.027616 6.782071 10.475274 38 1 0 0.628823 5.770786 11.980407 39 1 0 3.191781 4.967903 8.624695 40 1 0 1.511339 5.963739 7.112579 41 1 0 1.953969 8.677618 2.398857 42 1 0 0.440831 10.847487 -0.969072 43 1 0 -1.579817 11.502664 0.394569 44 1 0 -0.929709 11.081093 4.841278 45 1 0 -0.240101 10.104676 6.146832 46 1 0 -0.486718 6.499204 3.616857 47 1 0 -2.259834 6.513982 3.627442 48 1 0 -1.377215 7.427815 2.397702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917575 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647887 4.234222 4.799681 0.000000 5 N 5.481949 3.871716 5.596529 2.847463 0.000000 6 N 5.976829 5.175481 6.190165 3.085416 1.352495 7 N 7.665596 5.320922 5.657948 4.505851 2.188579 8 N 2.551367 5.245456 7.415748 2.764498 4.375066 9 N 9.342046 12.661556 13.163534 9.005557 10.139506 10 C 7.254343 5.838199 6.175223 4.068821 2.084555 11 C 6.630414 4.015163 5.259162 3.819448 1.343579 12 C 4.117890 2.996522 5.825857 2.421320 1.449150 13 C 4.045196 2.869730 4.882091 1.407210 2.499277 14 C 2.847100 2.994431 5.875225 2.438832 3.849268 15 C 3.697782 3.804185 5.594949 2.960220 5.057031 16 C 1.734587 4.218125 7.165867 2.938791 4.277819 17 C 1.718397 6.332679 9.531581 4.986701 5.953431 18 C 2.540047 6.338191 8.789522 4.083496 5.354874 19 C 8.187440 11.551517 12.267377 7.977046 9.148180 20 C 3.984823 7.620120 9.490334 4.756819 6.053790 21 C 4.699705 8.700225 10.839971 6.072898 7.038375 22 C 6.072310 9.922791 11.637820 6.957300 7.940215 23 C 6.758220 10.190976 11.223797 6.761009 7.982461 24 C 6.291561 9.292054 9.927138 5.610074 7.129396 25 C 4.977355 7.977248 8.988968 4.476275 6.115821 26 C 5.273543 2.370014 3.620750 2.360542 3.013038 27 C 6.427560 3.618475 2.346085 2.654380 3.657324 28 C 7.590261 4.070346 1.346305 4.037219 4.668905 29 C 7.835853 3.614009 2.350033 4.948379 5.139683 30 C 6.923886 2.343800 3.605849 4.797115 4.700978 31 C 5.610527 1.356969 4.059853 3.683378 3.672803 32 H 8.042539 6.912409 6.818241 4.792362 3.126616 33 H 6.810706 3.414302 5.070543 4.311985 2.133346 34 H 4.119037 4.772523 5.744945 0.977273 3.239223 35 H 2.847492 2.278000 6.220684 3.355037 4.117421 36 H 2.453657 7.245884 10.610175 6.049572 6.881730 37 H 4.423414 8.706338 11.364051 6.572972 7.289799 38 H 6.768949 10.780685 12.683507 7.976618 8.785345 39 H 7.115228 9.734313 9.769772 5.797401 7.454759 40 H 4.919294 7.364925 7.984439 3.632065 5.624352 41 H 6.569823 4.507258 2.584588 2.261003 3.778039 42 H 8.867458 4.502992 2.590840 5.991345 6.107028 43 H 7.360084 2.554592 4.506142 5.763561 5.427211 44 H 4.183931 2.295703 6.144176 3.359257 2.073763 45 H 3.538201 3.824535 6.766971 2.722170 2.044083 46 H 4.193711 4.642467 5.468662 2.622916 5.180888 47 H 3.433612 4.388278 6.570020 3.939668 5.961080 48 H 4.592867 3.472157 4.882122 3.366747 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445422 6.432267 0.000000 9 N 9.148925 11.236726 7.628257 0.000000 10 C 1.317531 1.358383 5.738670 9.920547 0.000000 11 C 2.200636 1.319478 5.665606 11.311580 2.087734 12 C 2.439809 3.603078 3.364715 10.017489 3.477163 13 C 3.301379 4.419043 2.967198 10.000019 4.296939 14 C 4.615413 5.900603 2.476452 10.045426 5.733856 15 C 5.743494 6.938271 3.180587 10.374792 6.788615 16 C 4.729348 6.442409 1.300655 8.885592 5.999023 17 C 6.068419 8.067866 2.302816 7.749419 7.380572 18 C 5.263780 7.382174 1.381663 6.857085 6.566912 19 C 8.224533 10.370080 6.488163 1.157399 9.081473 20 C 5.637214 7.870855 2.467399 5.383595 6.858397 21 C 6.540796 8.785771 3.729555 4.825827 7.716612 22 C 7.254910 9.499965 4.874469 3.505100 8.323070 23 C 7.173943 9.384033 5.086556 2.591377 8.151084 24 C 6.357935 8.530671 4.254260 3.505678 7.339359 25 C 5.537094 7.735381 2.876108 4.827062 6.652122 26 C 4.023344 4.375620 4.426852 11.337582 4.658138 27 C 4.395897 4.489816 5.188397 11.515007 4.783808 28 C 5.476653 5.062886 6.534334 12.830368 5.627696 29 C 6.166680 5.514159 7.205115 13.913642 6.297687 30 C 5.907894 5.417582 6.682014 13.776844 6.202451 31 C 4.903384 4.866232 5.356597 12.553526 5.430375 32 H 2.098286 2.150987 6.361055 9.624348 1.081058 33 H 3.229561 2.145914 6.159635 12.257442 3.146780 34 H 3.249711 5.038580 1.920249 8.151122 4.392295 35 H 5.092180 6.131812 3.316642 10.936985 6.147898 36 H 6.943282 8.962422 3.345266 7.701448 8.239909 37 H 6.911474 9.106831 4.065525 5.629609 8.110401 38 H 8.082512 10.305707 5.830637 3.487252 9.117761 39 H 6.613458 8.677555 4.894415 3.488349 7.476008 40 H 5.131506 7.227736 2.532283 5.640029 6.225353 41 H 4.191365 4.563342 4.939781 10.716831 4.592963 42 H 7.112054 6.238077 8.277741 14.915925 7.120697 43 H 6.701318 6.082846 7.437762 14.683430 6.967553 44 H 3.265992 3.955301 4.073846 10.944683 4.121078 45 H 2.527093 4.182703 2.756238 9.189197 3.751147 46 H 5.641197 6.969229 3.005554 9.657311 6.671611 47 H 6.641802 7.926092 3.474312 10.554137 7.748224 48 H 6.090609 6.952390 4.187109 11.338890 6.994837 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390877 1.551717 0.000000 14 C 4.799084 2.544448 1.563226 0.000000 15 C 5.897718 3.918833 2.562542 1.535152 0.000000 16 C 5.462593 2.976850 2.526403 1.506936 2.481674 17 C 7.239175 4.809183 4.825295 3.916773 4.665029 18 C 6.686315 4.391024 4.275045 3.672864 4.350982 19 C 10.358171 8.947769 8.922493 8.919795 9.277940 20 C 7.391509 5.362243 5.284936 4.937169 5.489376 21 C 8.368382 6.395505 6.522015 6.142991 6.775340 22 C 9.240759 7.469391 7.586148 7.340209 7.892892 23 C 9.242047 7.658065 7.620208 7.538624 7.942911 24 C 8.367333 6.821671 6.596234 6.599921 6.886166 25 C 7.399670 5.630695 5.345121 5.240330 5.575308 26 C 3.313092 2.515593 1.525464 2.537325 2.998015 27 C 3.738566 3.583923 2.536354 3.621036 3.662672 28 C 4.396222 4.719030 3.806062 4.763664 4.651951 29 C 4.696303 5.076517 4.348397 5.118543 5.091923 30 C 4.359234 4.386265 3.844259 4.417089 4.634281 31 C 3.669152 3.103767 2.557283 3.122678 3.614982 32 H 3.131436 4.463970 5.221960 6.637848 7.638961 33 H 1.080374 2.860667 3.597842 4.874954 5.922361 34 H 4.401318 2.663896 1.930569 2.482078 3.077285 35 H 4.910101 2.738187 2.163838 1.091726 2.153322 36 H 8.162100 5.770328 5.884829 4.952560 5.661546 37 H 8.608980 6.547736 6.810685 6.305306 7.047601 38 H 10.072645 8.327370 8.545174 8.269045 8.869980 39 H 8.617255 7.278184 6.938178 7.076301 7.229260 40 H 6.859417 5.149602 4.633938 4.619266 4.804849 41 H 4.034257 3.830415 2.733403 3.865112 3.816600 42 H 5.526341 6.123468 5.431204 6.168422 6.054742 43 H 4.999847 5.062607 4.689741 5.088639 5.345053 44 H 2.720424 1.089663 2.184900 2.813180 4.225218 45 H 3.297680 1.089281 2.176740 2.737665 4.183381 46 H 6.079480 4.222578 2.784014 2.169331 1.091277 47 H 6.848204 4.710782 3.511998 2.171237 1.091848 48 H 5.883963 4.244497 2.834325 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737623 6.605468 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717581 3.027145 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933605 3.763194 2.452139 2.418940 25 C 4.161015 3.753900 2.487154 3.717392 1.398328 26 C 3.869694 6.254459 5.761966 10.288611 6.767447 27 C 4.877323 7.243321 6.561828 10.530610 7.377978 28 C 6.126864 8.530676 7.910492 11.866262 8.755300 29 C 6.576016 8.989330 8.553995 12.910295 9.549337 30 C 5.870135 8.219043 7.962922 12.723014 9.093147 31 C 4.531435 6.861596 6.611904 11.479360 7.764592 32 H 6.785351 7.984024 7.082131 8.879550 7.163048 33 H 5.739893 7.647448 7.230509 11.273894 8.085389 34 H 2.440856 4.190196 3.175592 7.094733 3.780940 35 H 2.120347 4.267094 4.331986 9.797985 5.703130 36 H 3.489498 1.079292 2.205135 6.597055 2.932770 37 H 4.820248 2.742035 2.723899 4.581619 2.158303 38 H 6.858819 5.066167 4.644152 2.672938 3.401457 39 H 6.184473 5.870678 4.631904 2.673275 3.401496 40 H 3.784516 4.022155 2.686835 4.590174 2.148067 41 H 4.899781 7.145638 6.290693 9.775345 6.920506 42 H 7.639177 10.054601 9.629525 13.928268 10.619140 43 H 6.510898 8.775359 8.659506 13.611557 9.864695 44 H 3.387678 5.160769 5.010525 9.858947 6.123005 45 H 2.569507 3.956066 3.547179 8.105961 4.479183 46 H 2.769338 4.791522 4.198241 8.597410 5.102220 47 H 2.685139 4.464750 4.392179 9.447909 5.588108 48 H 3.436931 5.698758 5.407221 10.257798 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031937 9.070961 9.025992 7.925364 6.718693 27 C 8.702532 9.609479 9.366221 8.152157 7.069782 28 C 10.082635 10.990899 10.725148 9.490137 8.430812 29 C 10.839178 11.846396 11.706887 10.527259 9.387408 30 C 10.316662 11.422780 11.445316 10.360630 9.133103 31 C 8.963132 10.092019 10.174024 9.140588 7.882422 32 H 7.931229 8.369708 8.092777 7.334780 6.839080 33 H 9.088245 10.046324 10.106771 9.216372 8.167907 34 H 5.105333 5.995991 5.839450 4.726910 3.539265 35 H 6.797055 8.065465 8.393866 7.543033 6.170820 36 H 2.929226 4.246289 5.260326 5.271264 4.275219 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263974 9.056677 8.681808 7.414835 6.433356 42 H 11.915896 12.912376 12.744487 11.544433 10.426032 43 H 11.040904 12.199104 12.305216 11.267210 10.007194 44 H 7.076948 8.229154 8.540073 7.772014 6.543510 45 H 5.409971 6.503171 6.798037 6.086270 4.904910 46 H 6.455330 7.445024 7.325355 6.172317 4.940665 47 H 6.782546 7.941413 8.097205 7.135633 5.821595 48 H 7.837355 8.942431 8.944970 7.838039 6.554898 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626663 5.613914 6.431019 7.190949 7.201858 33 H 3.165150 3.687911 4.092563 4.082398 3.605919 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762627 4.037354 4.989106 5.046191 4.094162 36 H 7.309000 8.318973 9.601099 10.029735 9.215625 37 H 8.331629 9.142696 10.508559 11.151181 10.504510 38 H 10.046264 10.630531 12.013698 12.839161 12.369061 39 H 8.149336 8.192179 9.477636 10.607336 10.582084 40 H 5.905067 6.139517 7.478499 8.484790 8.322928 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739788 3.987821 4.920171 4.975271 4.040002 45 H 3.460993 4.488569 5.708037 6.129142 5.423373 46 H 3.319637 3.649074 4.727897 5.433650 5.217463 47 H 4.007902 4.724302 5.633940 5.957156 5.405167 48 H 2.671983 3.194757 3.927421 4.236650 3.850504 31 32 33 34 35 31 C 0.000000 32 H 6.467297 0.000000 33 H 3.108944 4.161364 0.000000 34 H 4.434619 5.022892 4.980503 0.000000 35 H 2.827860 7.126653 4.780469 3.484033 0.000000 36 H 7.860850 8.794879 8.574670 5.230833 5.211451 37 H 9.129080 8.392384 9.261820 5.633135 6.806458 38 H 11.022878 9.122408 10.880945 7.018205 8.931572 39 H 9.437840 7.381294 9.492906 5.012894 8.081815 40 H 7.130807 6.478512 7.590143 2.756913 5.632910 41 H 3.363411 5.279559 4.250909 3.182696 4.521244 42 H 3.383811 7.969383 4.846748 6.933346 6.052375 43 H 2.132492 7.987675 4.103465 6.554138 4.562660 44 H 2.799880 5.158747 2.678238 3.644680 2.561454 45 H 4.098889 4.602176 3.784183 2.559234 3.028717 46 H 4.242266 7.414804 6.258604 2.653998 3.060111 47 H 4.428916 8.595970 6.840314 3.882244 2.514210 48 H 3.069596 7.888040 5.750179 3.754964 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316981 0.000000 38 H 4.708598 2.455995 0.000000 39 H 6.282682 4.951682 4.298160 0.000000 40 H 4.744360 4.292282 4.950941 2.470237 0.000000 41 H 8.221588 8.815410 10.100089 7.352226 5.457127 42 H 11.091004 12.233438 13.910329 11.583506 9.503161 43 H 9.723075 11.144933 13.113510 11.541500 9.239404 44 H 6.056435 7.087531 9.033026 8.286858 6.107769 45 H 4.864539 5.513193 7.319032 6.656129 4.598649 46 H 5.799080 6.885526 8.469002 6.399584 4.061899 47 H 5.351717 6.962977 8.869539 7.555329 5.164367 48 H 6.691919 8.110881 9.929662 8.105698 5.719907 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478584 5.974372 4.513710 0.000000 45 H 4.571406 7.186900 6.069410 1.770147 0.000000 46 H 3.490840 6.387383 6.050836 4.763313 4.411465 47 H 4.893554 6.870283 5.983379 4.909290 4.829050 48 H 3.557920 5.131726 4.545104 4.417891 4.744954 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299188 0.0724519 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4540276532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000026 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1835. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2838 2415. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1835. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3106 1486. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000009 0.000000661 0.000000209 2 9 0.000000374 0.000001078 0.000000629 3 9 -0.000000357 0.000000412 -0.000000077 4 8 -0.000000148 -0.000000025 -0.000000080 5 7 0.000000727 -0.000000180 0.000000374 6 7 0.000000578 -0.000000377 0.000000260 7 7 0.000001123 -0.000000495 0.000000433 8 7 -0.000000181 0.000000065 -0.000000061 9 7 -0.000000404 -0.000002106 -0.000001053 10 6 0.000000917 -0.000000862 0.000000348 11 6 0.000000890 -0.000000213 0.000000538 12 6 0.000000490 0.000000122 0.000000403 13 6 0.000000080 0.000000444 0.000000124 14 6 -0.000000183 0.000000553 0.000000197 15 6 -0.000000561 0.000000867 -0.000000039 16 6 -0.000000236 0.000000506 0.000000074 17 6 -0.000000157 0.000000251 0.000000033 18 6 -0.000000124 -0.000000049 -0.000000262 19 6 -0.000000691 -0.000001616 -0.000001187 20 6 -0.000000226 -0.000000519 -0.000000286 21 6 -0.000000083 -0.000000663 -0.000000312 22 6 0.000000085 -0.000001155 -0.000000594 23 6 -0.000000319 -0.000001348 -0.000000681 24 6 -0.000000535 -0.000001192 -0.000000568 25 6 -0.000000364 -0.000000836 -0.000000563 26 6 -0.000000026 0.000000544 0.000000241 27 6 -0.000000151 0.000000379 0.000000024 28 6 -0.000000158 0.000000558 0.000000172 29 6 -0.000000042 0.000000976 0.000000318 30 6 0.000000176 0.000001134 0.000000527 31 6 0.000000151 0.000000939 0.000000549 32 1 0.000000982 -0.000001084 0.000000194 33 1 0.000000912 0.000000186 0.000000597 34 1 -0.000000159 -0.000000153 -0.000000146 35 1 -0.000000039 0.000000936 0.000000338 36 1 -0.000000039 0.000000215 0.000000063 37 1 0.000000043 -0.000000472 -0.000000160 38 1 -0.000000054 -0.000001186 -0.000000536 39 1 -0.000000684 -0.000001358 -0.000000938 40 1 -0.000000562 -0.000000637 -0.000000601 41 1 -0.000000285 0.000000091 -0.000000157 42 1 -0.000000049 0.000001107 0.000000402 43 1 0.000000280 0.000001425 0.000000726 44 1 0.000000632 0.000000463 0.000000569 45 1 0.000000523 0.000000049 0.000000337 46 1 -0.000000771 0.000000539 -0.000000284 47 1 -0.000000760 0.000001019 -0.000000083 48 1 -0.000000624 0.000001006 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002106 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000073 Search for a local minimum. Step number 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 98 117 DE= 2.77D-11 DEPred=-3.65D-11 R=-7.61D-01 Trust test=-7.61D-01 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00190 0.00251 0.00311 0.00455 0.00653 Eigenvalues --- 0.00860 0.01036 0.01327 0.01614 0.01669 Eigenvalues --- 0.01843 0.01964 0.02123 0.02128 0.02133 Eigenvalues --- 0.02178 0.02190 0.02223 0.02232 0.02237 Eigenvalues --- 0.02242 0.02249 0.02265 0.02269 0.02284 Eigenvalues --- 0.02291 0.02307 0.02319 0.02366 0.02520 Eigenvalues --- 0.02560 0.02887 0.03262 0.03571 0.04419 Eigenvalues --- 0.04814 0.05081 0.05269 0.05531 0.05578 Eigenvalues --- 0.05681 0.06014 0.06717 0.07046 0.07370 Eigenvalues --- 0.07992 0.08532 0.08592 0.09632 0.12745 Eigenvalues --- 0.15058 0.15664 0.15832 0.15960 0.15991 Eigenvalues --- 0.15998 0.16001 0.16004 0.16009 0.16017 Eigenvalues --- 0.16035 0.16125 0.16416 0.17294 0.17657 Eigenvalues --- 0.18984 0.19711 0.21498 0.22013 0.22106 Eigenvalues --- 0.22702 0.23062 0.23303 0.23629 0.23933 Eigenvalues --- 0.24121 0.24611 0.24959 0.24982 0.25005 Eigenvalues --- 0.25215 0.25658 0.25812 0.26163 0.27137 Eigenvalues --- 0.28569 0.29447 0.29955 0.30387 0.31944 Eigenvalues --- 0.32964 0.33340 0.34304 0.34633 0.34698 Eigenvalues --- 0.34719 0.35028 0.35061 0.35300 0.35520 Eigenvalues --- 0.35548 0.35580 0.35602 0.35629 0.35731 Eigenvalues --- 0.35946 0.36059 0.36092 0.36394 0.37072 Eigenvalues --- 0.38308 0.40822 0.41779 0.42723 0.43089 Eigenvalues --- 0.43601 0.44214 0.45930 0.46137 0.46747 Eigenvalues --- 0.47256 0.47351 0.47592 0.47762 0.48406 Eigenvalues --- 0.48695 0.48776 0.50822 0.51993 0.52078 Eigenvalues --- 0.52923 0.53784 0.55339 0.57975 0.60436 Eigenvalues --- 0.64389 0.67116 1.31117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.20607520D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38341 0.61659 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 0.00000 -0.00000 2.56430 R4 2.54415 0.00000 -0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 -0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 -0.00000 0.00000 -0.00000 0.00000 2.73850 R10 2.48977 -0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 -0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 -0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 -0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78464 0.00000 0.00000 -0.00000 0.00000 2.78464 R32 2.70982 -0.00000 -0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 -0.00000 -0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 0.00000 -0.00000 0.00000 0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 -0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 -0.00000 0.00000 2.63154 R44 2.63187 -0.00000 -0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 -0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56249 -0.00000 0.00000 -0.00000 0.00000 1.56249 A2 1.86281 0.00000 -0.00000 0.00000 0.00000 1.86281 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 -0.00000 0.00000 -0.00000 2.11318 A5 2.25997 0.00000 0.00000 -0.00000 0.00000 2.25997 A6 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 -0.00000 -0.00000 0.00000 0.00000 1.78797 A8 1.96045 0.00000 -0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 -0.00000 -0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 -0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 -0.00000 -0.00000 0.00000 0.00000 1.92917 A13 2.14576 0.00000 -0.00000 0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96770 0.00000 -0.00000 0.00000 -0.00000 1.96770 A16 1.89735 0.00000 0.00000 -0.00000 0.00000 1.89735 A17 1.85714 -0.00000 -0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 -0.00000 0.00000 1.92679 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 0.00000 -0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 0.00000 0.00000 -0.00000 0.00000 1.86985 A24 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A25 1.91406 -0.00000 -0.00000 0.00000 0.00000 1.91406 A26 1.92793 0.00000 -0.00000 0.00000 0.00000 1.92793 A27 1.94766 0.00000 0.00000 -0.00000 -0.00000 1.94766 A28 1.93272 -0.00000 0.00000 -0.00000 -0.00000 1.93272 A29 1.88246 0.00000 -0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90145 -0.00000 -0.00000 0.00000 0.00000 1.90145 A32 1.89019 0.00000 -0.00000 0.00000 0.00000 1.89020 A33 1.92382 0.00000 0.00000 0.00000 0.00000 1.92382 A34 1.92587 0.00000 -0.00000 0.00000 0.00000 1.92587 A35 1.93359 -0.00000 -0.00000 0.00000 0.00000 1.93359 A36 1.89594 -0.00000 -0.00000 -0.00000 -0.00000 1.89594 A37 1.89557 -0.00000 0.00000 -0.00000 -0.00000 1.89557 A38 1.88809 -0.00000 -0.00000 0.00000 -0.00000 1.88809 A39 1.98330 0.00000 -0.00000 0.00000 0.00000 1.98330 A40 2.14199 0.00000 -0.00000 0.00000 0.00000 2.14199 A41 2.15752 -0.00000 0.00000 -0.00000 -0.00000 2.15752 A42 1.92821 -0.00000 -0.00000 -0.00000 -0.00000 1.92821 A43 2.10941 0.00000 0.00000 0.00000 0.00000 2.10941 A44 2.24536 -0.00000 -0.00000 -0.00000 -0.00000 2.24536 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A47 2.20649 0.00000 -0.00000 0.00000 0.00000 2.20649 A48 2.11244 0.00000 -0.00000 0.00000 0.00000 2.11244 A49 2.09402 -0.00000 -0.00000 -0.00000 -0.00000 2.09402 A50 2.07672 -0.00000 0.00000 0.00000 0.00000 2.07672 A51 2.10757 -0.00000 -0.00000 -0.00000 -0.00000 2.10757 A52 2.09802 0.00000 -0.00000 0.00000 -0.00000 2.09802 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08948 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 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.927603D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978060 7.926406 6.673588 2 9 0 -1.989427 10.819161 2.821698 3 9 0 2.367575 9.376289 -0.054885 4 8 0 1.084475 8.418455 4.469841 5 7 0 1.125866 11.197405 5.089317 6 7 0 2.143060 10.918423 5.935915 7 7 0 2.702463 12.622655 4.566937 8 7 0 -0.492326 7.381535 6.489975 9 7 0 3.769290 4.254747 11.990166 10 6 0 3.060273 11.796350 5.583991 11 6 0 1.480589 12.212750 4.284053 12 6 0 -0.101847 10.427955 5.115854 13 6 0 -0.055102 9.191365 4.179646 14 6 0 -1.351178 8.339221 4.373843 15 6 0 -1.368880 7.117871 3.443961 16 6 0 -1.478319 7.879555 5.803318 17 6 0 -2.193847 7.228685 8.034134 18 6 0 -0.874524 7.012766 7.765484 19 6 0 2.985398 4.722562 11.278664 20 6 0 0.121033 6.429872 8.682276 21 6 0 -0.114478 6.371373 10.060181 22 6 0 0.818203 5.810067 10.914162 23 6 0 2.013903 5.301915 10.397280 24 6 0 2.264451 5.361987 9.023812 25 6 0 1.322522 5.922469 8.178008 26 6 0 0.069747 9.649396 2.729936 27 6 0 1.178918 9.295023 1.966155 28 6 0 1.283337 9.734477 0.658322 29 6 0 0.320492 10.524936 0.057866 30 6 0 -0.791310 10.885717 0.808371 31 6 0 -0.893049 10.445739 2.114679 32 1 0 4.018709 11.847709 6.081434 33 1 0 0.825786 12.617957 3.526260 34 1 0 0.912947 7.973638 5.322940 35 1 0 -2.207712 8.974697 4.140634 36 1 0 -2.744111 7.002891 8.934743 37 1 0 -1.027585 6.782119 10.475281 38 1 0 0.628852 5.770822 11.980408 39 1 0 3.191752 4.967840 8.624676 40 1 0 1.511312 5.963690 7.112566 41 1 0 1.953976 8.677627 2.398868 42 1 0 0.440839 10.847480 -0.969073 43 1 0 -1.579817 11.502649 0.394559 44 1 0 -0.929721 11.081096 4.841270 45 1 0 -0.240115 10.104686 6.146830 46 1 0 -0.486702 6.499203 3.616870 47 1 0 -2.259818 6.513971 3.627445 48 1 0 -1.377199 7.427804 2.397706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917569 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647882 4.234222 4.799681 0.000000 5 N 5.481930 3.871720 5.596527 2.847460 0.000000 6 N 5.976805 5.175485 6.190175 3.085420 1.352495 7 N 7.665578 5.320929 5.657940 4.505842 2.188579 8 N 2.551367 5.245459 7.415745 2.764497 4.375071 9 N 9.342046 12.661563 13.163520 9.005553 10.139522 10 C 7.254320 5.838205 6.175229 4.068819 2.084555 11 C 6.630398 4.015169 5.259148 3.819437 1.343579 12 C 4.117874 2.996523 5.825856 2.421319 1.449150 13 C 4.045189 2.869731 4.882091 1.407210 2.499276 14 C 2.847102 2.994431 5.875225 2.438832 3.849268 15 C 3.697794 3.804187 5.594951 2.960219 5.057030 16 C 1.734586 4.218124 7.165867 2.938790 4.277815 17 C 1.718398 6.332677 9.531579 4.986695 5.953417 18 C 2.540047 6.338192 8.789518 4.083492 5.354871 19 C 8.187440 11.551523 12.267364 7.977043 9.148195 20 C 3.984823 7.620123 9.490327 4.756815 6.053793 21 C 4.699706 8.700223 10.839956 6.072885 7.038361 22 C 6.072312 9.922791 11.637804 6.957288 7.940207 23 C 6.758219 10.190981 11.223785 6.761005 7.982474 24 C 6.291560 9.292064 9.927134 5.610080 7.129427 25 C 4.977353 7.977258 8.988967 4.476283 6.115851 26 C 5.273539 2.370014 3.620750 2.360542 3.013038 27 C 6.427558 3.618475 2.346085 2.654380 3.657323 28 C 7.590260 4.070346 1.346305 4.037219 4.668904 29 C 7.835853 3.614009 2.350033 4.948379 5.139683 30 C 6.923884 2.343800 3.605848 4.797115 4.700980 31 C 5.610523 1.356969 4.059853 3.683378 3.672805 32 H 8.042515 6.912416 6.818253 4.792363 3.126617 33 H 6.810696 3.414308 5.070515 4.311970 2.133346 34 H 4.119031 4.772524 5.744943 0.977273 3.239226 35 H 2.847492 2.278000 6.220684 3.355038 4.117423 36 H 2.453658 7.245881 10.610173 6.049566 6.881713 37 H 4.423417 8.706330 11.364032 6.572953 7.289767 38 H 6.768951 10.780682 12.683487 7.976602 8.785327 39 H 7.115226 9.734327 9.769773 5.797415 7.454806 40 H 4.919290 7.364939 7.984446 3.632087 5.624400 41 H 6.569821 4.507258 2.584588 2.261002 3.778037 42 H 8.867458 4.502992 2.590840 5.991345 6.107028 43 H 7.360082 2.554592 4.506142 5.763561 5.427214 44 H 4.183916 2.295704 6.144174 3.359257 2.073763 45 H 3.538181 3.824536 6.766970 2.722170 2.044083 46 H 4.193721 4.642469 5.468666 2.622915 5.180886 47 H 3.433632 4.388280 6.570022 3.939668 5.961080 48 H 4.592878 3.472160 4.882123 3.366745 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445427 6.432269 0.000000 9 N 9.148944 11.236740 7.628255 0.000000 10 C 1.317531 1.358384 5.738672 9.920563 0.000000 11 C 2.200636 1.319478 5.665609 11.311594 2.087734 12 C 2.439809 3.603078 3.364722 10.017503 3.477163 13 C 3.301383 4.419040 2.967199 10.000020 4.296940 14 C 4.615415 5.900602 2.476450 10.045422 5.733856 15 C 5.743497 6.938268 3.180577 10.374772 6.788615 16 C 4.729343 6.442404 1.300655 8.885591 5.999017 17 C 6.068397 8.067850 2.302816 7.749419 7.380551 18 C 5.263772 7.382168 1.381662 6.857085 6.566904 19 C 8.224549 10.370092 6.488162 1.157399 9.081486 20 C 5.637214 7.870855 2.467398 5.383595 6.858396 21 C 6.540773 8.785750 3.729553 4.825827 7.716586 22 C 7.254894 9.499950 4.874467 3.505100 8.323052 23 C 7.173955 9.384042 5.086554 2.591376 8.151094 24 C 6.357974 8.530703 4.254260 3.505678 7.339396 25 C 5.537131 7.735409 2.876109 4.827062 6.652156 26 C 4.023352 4.375619 4.426852 11.337580 4.658143 27 C 4.395906 4.489810 5.188394 11.514999 4.783814 28 C 5.476663 5.062881 6.534332 12.830358 5.627703 29 C 6.166688 5.514158 7.205114 13.913636 6.297695 30 C 5.907902 5.417585 6.682014 13.776842 6.202459 31 C 4.903390 4.866235 5.356598 12.553527 5.430381 32 H 2.098287 2.150987 6.361057 9.624365 1.081058 33 H 3.229561 2.145914 6.159638 12.257455 3.146781 34 H 3.249719 5.038578 1.920247 8.151120 4.392298 35 H 5.092183 6.131815 3.316643 10.936985 6.147900 36 H 6.943256 8.962402 3.345265 7.701448 8.239883 37 H 6.911429 9.106791 4.065522 5.629610 8.110353 38 H 8.082483 10.305680 5.830634 3.487252 9.117728 39 H 6.613519 8.677606 4.894415 3.488348 7.476069 40 H 5.131569 7.227786 2.532285 5.640030 6.225412 41 H 4.191375 4.563333 4.939778 10.716820 4.592966 42 H 7.112063 6.238076 8.277739 14.915917 7.120705 43 H 6.701325 6.082851 7.437763 14.683431 6.967561 44 H 3.265990 3.955304 4.073855 10.944700 4.121078 45 H 2.527088 4.182702 2.756249 9.189216 3.751144 46 H 5.641199 6.969223 3.005541 9.657284 6.671610 47 H 6.641804 7.926090 3.474302 10.554114 7.748224 48 H 6.090613 6.952387 4.187100 11.338868 6.994839 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390872 1.551717 0.000000 14 C 4.799083 2.544449 1.563226 0.000000 15 C 5.897713 3.918834 2.562542 1.535151 0.000000 16 C 5.462589 2.976848 2.526401 1.506936 2.481674 17 C 7.239164 4.809173 4.825290 3.916773 4.665033 18 C 6.686312 4.391024 4.275043 3.672862 4.350977 19 C 10.358184 8.947783 8.922494 8.919791 9.277921 20 C 7.391512 5.362249 5.284936 4.937166 5.489365 21 C 8.368368 6.395497 6.522007 6.142987 6.775334 22 C 9.240750 7.469388 7.586142 7.340205 7.892882 23 C 9.242057 7.658077 7.620209 7.538620 7.942894 24 C 8.367360 6.821696 6.596243 6.599918 6.886143 25 C 7.399697 5.630721 5.345131 5.240328 5.575287 26 C 3.313086 2.515593 1.525463 2.537325 2.998016 27 C 3.738554 3.583922 2.536354 3.621036 3.662673 28 C 4.396210 4.719029 3.806062 4.763665 4.651953 29 C 4.696296 5.076517 4.348396 5.118544 5.091926 30 C 4.359232 4.386264 3.844259 4.417090 4.634284 31 C 3.669151 3.103767 2.557283 3.122679 3.614984 32 H 3.131436 4.463970 5.221963 6.637849 7.638962 33 H 1.080374 2.860668 3.597834 4.874951 5.922354 34 H 4.401315 2.663900 1.930570 2.482076 3.077277 35 H 4.910104 2.738189 2.163839 1.091726 2.153322 36 H 8.162086 5.770316 5.884823 4.952560 5.661552 37 H 8.608949 6.547715 6.810669 6.305301 7.047601 38 H 10.072626 8.327360 8.545163 8.269041 8.869972 39 H 8.617298 7.278220 6.938193 7.076299 7.229233 40 H 6.859460 5.149642 4.633958 4.619265 4.804821 41 H 4.034243 3.830414 2.733403 3.865112 3.816599 42 H 5.526334 6.123467 5.431204 6.168423 6.054745 43 H 4.999849 5.062607 4.689741 5.088640 5.345056 44 H 2.720428 1.089663 2.184900 2.813182 4.225220 45 H 3.297681 1.089281 2.176741 2.737665 4.183381 46 H 6.079473 4.222578 2.784014 2.169331 1.091277 47 H 6.848201 4.710782 3.511999 2.171237 1.091848 48 H 5.883959 4.244498 2.834325 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737621 6.605467 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717579 3.027148 2.500937 3.716518 1.399110 22 C 5.973066 4.402213 3.771734 2.451992 2.418991 23 C 6.320152 5.196350 4.265720 1.433977 2.792219 24 C 5.542387 4.933604 3.763193 2.452139 2.418940 25 C 4.161015 3.753898 2.487154 3.717392 1.398328 26 C 3.869693 6.254456 5.761963 10.288609 6.767446 27 C 4.877322 7.243318 6.561825 10.530603 7.377973 28 C 6.126864 8.530674 7.910489 11.866253 8.755296 29 C 6.576016 8.989328 8.553993 12.910290 9.549334 30 C 5.870135 8.219041 7.962921 12.723013 9.093146 31 C 4.531435 6.861593 6.611903 11.479361 7.764592 32 H 6.785345 7.984000 7.082121 8.879564 7.163045 33 H 5.739891 7.647441 7.230508 11.273906 8.085393 34 H 2.440853 4.190190 3.175587 7.094731 3.780937 35 H 2.120347 4.267095 4.331987 9.797986 5.703131 36 H 3.489498 1.079292 2.205135 6.597055 2.932769 37 H 4.820246 2.742040 2.723899 4.581619 2.158302 38 H 6.858817 5.066170 4.644152 2.672938 3.401456 39 H 6.184473 5.870676 4.631904 2.673275 3.401496 40 H 3.784516 4.022151 2.686834 4.590174 2.148067 41 H 4.899780 7.145634 6.290688 9.775334 6.920499 42 H 7.639177 10.054600 9.629523 13.928261 10.619137 43 H 6.510898 8.775358 8.659506 13.611558 9.864695 44 H 3.387678 5.160762 5.010528 9.858963 6.123013 45 H 2.569505 3.956054 3.547180 8.105980 4.479193 46 H 2.769338 4.791525 4.198233 8.597385 5.102204 47 H 2.685141 4.464759 4.392175 9.447888 5.588097 48 H 3.436931 5.698762 5.407216 10.257778 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031928 9.070953 9.025990 7.925370 6.718699 27 C 8.702519 9.609467 9.366215 8.152158 7.069784 28 C 10.082623 10.990887 10.725140 9.490136 8.430813 29 C 10.839169 11.846386 11.706882 10.527261 9.387410 30 C 10.316656 11.422774 11.445315 10.360635 9.133108 31 C 8.963126 10.092014 10.174025 9.140595 7.882429 32 H 7.931198 8.369684 8.092787 7.334821 6.839116 33 H 9.088236 10.046319 10.106781 9.216395 8.167929 34 H 5.105321 5.995980 5.839447 4.726917 3.539274 35 H 6.797056 8.065465 8.393866 7.543034 6.170822 36 H 2.929231 4.246293 5.260326 5.271261 4.275215 37 H 1.083876 2.131768 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263959 9.056661 8.681798 7.414834 6.433357 42 H 11.915886 12.912366 12.744481 11.544434 10.426034 43 H 11.040899 12.199100 12.305217 11.267216 10.007200 44 H 7.076944 8.229155 8.540088 7.772040 6.543535 45 H 5.409965 6.503171 6.798053 6.086302 4.904941 46 H 6.455319 7.445009 7.325332 6.172287 4.940637 47 H 6.782544 7.941406 8.097186 7.135605 5.821568 48 H 7.837348 8.942420 8.944952 7.838016 6.554877 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374712 2.713581 2.389442 1.382162 32 H 5.626671 5.613924 6.431030 7.190960 7.201868 33 H 3.165135 3.687888 4.092538 4.082378 3.605908 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762627 4.037354 4.989106 5.046192 4.094162 36 H 7.308996 8.318969 9.601096 10.029733 9.215623 37 H 8.331614 9.142678 10.508542 11.151167 10.504499 38 H 10.046252 10.630514 12.013682 12.839148 12.369052 39 H 8.149346 8.192186 9.477641 10.607341 10.582093 40 H 5.905082 6.139529 7.478508 8.484799 8.322938 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407286 3.867059 3.375449 2.163437 1.083323 44 H 2.739788 3.987819 4.920169 4.975269 4.040001 45 H 3.460993 4.488569 5.708036 6.129142 5.423373 46 H 3.319639 3.649076 4.727900 5.433655 5.217467 47 H 4.007903 4.724303 5.633942 5.957159 5.405170 48 H 2.671984 3.194758 3.927423 4.236654 3.850509 31 32 33 34 35 31 C 0.000000 32 H 6.467305 0.000000 33 H 3.108936 4.161364 0.000000 34 H 4.434619 5.022897 4.980497 0.000000 35 H 2.827861 7.126656 4.780472 3.484032 0.000000 36 H 7.860847 8.794849 8.574662 5.230827 5.211452 37 H 9.129068 8.392328 9.261797 5.633117 6.806457 38 H 11.022870 9.122367 10.880932 7.018190 8.931572 39 H 9.437852 7.381364 9.492941 5.012907 8.081816 40 H 7.130820 6.478577 7.590178 2.756936 5.632911 41 H 3.363411 5.279568 4.250885 3.182694 4.521244 42 H 3.383811 7.969395 4.846729 6.933345 6.052375 43 H 2.132492 7.987685 4.103460 6.554138 4.562660 44 H 2.799879 5.158746 2.678246 3.644685 2.561458 45 H 4.098889 4.602172 3.784187 2.559240 3.028719 46 H 4.242269 7.414804 6.258593 2.653988 3.060111 47 H 4.428918 8.595971 6.840309 3.882237 2.514210 48 H 3.069599 7.888044 5.750171 3.754956 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316993 0.000000 38 H 4.708604 2.455996 0.000000 39 H 6.282678 4.951682 4.298159 0.000000 40 H 4.744354 4.292281 4.950941 2.470237 0.000000 41 H 8.221583 8.815391 10.100069 7.352231 5.457138 42 H 11.091003 12.233424 13.910315 11.583510 9.503168 43 H 9.723074 11.144924 13.113504 11.541509 9.239414 44 H 6.056426 7.087514 9.033020 8.286894 6.107805 45 H 4.864524 5.513170 7.319024 6.656171 4.598694 46 H 5.799084 6.885521 8.468989 6.399548 4.061862 47 H 5.351728 6.962985 8.869536 7.555293 5.164329 48 H 6.691925 8.110879 9.929653 8.105670 5.719880 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478583 5.974370 4.513710 0.000000 45 H 4.571406 7.186899 6.069409 1.770147 0.000000 46 H 3.490841 6.387388 6.050840 4.763315 4.411464 47 H 4.893554 6.870286 5.983383 4.909293 4.829051 48 H 3.557919 5.131730 4.545109 4.417894 4.744954 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299187 0.0724519 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4543071799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000004 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1364 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2414 2236. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000066 0.000000722 0.000000288 2 9 0.000000381 0.000001093 0.000000702 3 9 -0.000000307 0.000000395 -0.000000079 4 8 -0.000000053 -0.000000075 -0.000000096 5 7 0.000000628 -0.000000129 0.000000462 6 7 0.000000838 -0.000000786 0.000000159 7 7 0.000001063 -0.000000505 0.000000550 8 7 -0.000000224 0.000000084 -0.000000123 9 7 -0.000000417 -0.000002142 -0.000001058 10 6 0.000000869 -0.000000606 0.000000210 11 6 0.000000915 -0.000000052 0.000000486 12 6 0.000000470 0.000000240 0.000000362 13 6 0.000000026 0.000000164 0.000000178 14 6 -0.000000146 0.000000815 0.000000110 15 6 -0.000000645 0.000000793 -0.000000078 16 6 -0.000000092 0.000000287 0.000000024 17 6 -0.000000023 0.000000235 0.000000025 18 6 -0.000000261 -0.000000128 -0.000000012 19 6 -0.000000523 -0.000001688 -0.000001042 20 6 -0.000000240 -0.000000474 -0.000000369 21 6 -0.000000130 -0.000000690 -0.000000303 22 6 -0.000000199 -0.000001090 -0.000000482 23 6 -0.000000301 -0.000001372 -0.000000715 24 6 -0.000000435 -0.000001185 -0.000000763 25 6 -0.000000419 -0.000000714 -0.000000588 26 6 -0.000000049 0.000000605 0.000000174 27 6 -0.000000127 0.000000395 0.000000015 28 6 -0.000000222 0.000000624 0.000000090 29 6 -0.000000046 0.000000934 0.000000385 30 6 0.000000157 0.000001124 0.000000545 31 6 0.000000161 0.000000909 0.000000412 32 1 0.000000948 -0.000001148 0.000000194 33 1 0.000000895 0.000000232 0.000000707 34 1 -0.000000205 -0.000000093 -0.000000169 35 1 0.000000020 0.000000947 0.000000348 36 1 -0.000000044 0.000000266 0.000000061 37 1 0.000000076 -0.000000521 -0.000000173 38 1 -0.000000067 -0.000001233 -0.000000520 39 1 -0.000000648 -0.000001334 -0.000000932 40 1 -0.000000521 -0.000000625 -0.000000556 41 1 -0.000000286 0.000000094 -0.000000144 42 1 -0.000000039 0.000001102 0.000000393 43 1 0.000000289 0.000001407 0.000000742 44 1 0.000000625 0.000000466 0.000000587 45 1 0.000000469 0.000000021 0.000000337 46 1 -0.000000731 0.000000549 -0.000000255 47 1 -0.000000734 0.000001060 -0.000000076 48 1 -0.000000632 0.000001027 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002142 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000054 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 98 118 DE= 1.82D-11 DEPred=-2.93D-11 R=-6.21D-01 Trust test=-6.21D-01 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00229 0.00293 0.00329 0.00462 0.00616 Eigenvalues --- 0.00854 0.01037 0.01322 0.01610 0.01668 Eigenvalues --- 0.01841 0.01964 0.02124 0.02132 0.02135 Eigenvalues --- 0.02178 0.02192 0.02223 0.02232 0.02238 Eigenvalues --- 0.02239 0.02246 0.02265 0.02271 0.02284 Eigenvalues --- 0.02292 0.02309 0.02327 0.02372 0.02520 Eigenvalues --- 0.02556 0.02885 0.03262 0.03565 0.04403 Eigenvalues --- 0.04794 0.05095 0.05238 0.05529 0.05578 Eigenvalues --- 0.05688 0.05997 0.06715 0.07044 0.07348 Eigenvalues --- 0.07942 0.08526 0.08553 0.09625 0.12809 Eigenvalues --- 0.15053 0.15625 0.15807 0.15960 0.15990 Eigenvalues --- 0.15998 0.16001 0.16004 0.16009 0.16018 Eigenvalues --- 0.16034 0.16119 0.16361 0.17286 0.17651 Eigenvalues --- 0.19003 0.19668 0.21501 0.22010 0.22066 Eigenvalues --- 0.22714 0.23070 0.23318 0.23586 0.23876 Eigenvalues --- 0.24122 0.24615 0.24948 0.24965 0.25007 Eigenvalues --- 0.25221 0.25661 0.25790 0.26010 0.27104 Eigenvalues --- 0.28507 0.29452 0.29960 0.30387 0.31950 Eigenvalues --- 0.32937 0.33347 0.34283 0.34633 0.34692 Eigenvalues --- 0.34719 0.35025 0.35057 0.35300 0.35521 Eigenvalues --- 0.35547 0.35580 0.35601 0.35624 0.35732 Eigenvalues --- 0.35946 0.36058 0.36095 0.36371 0.37076 Eigenvalues --- 0.38248 0.40820 0.41774 0.42737 0.43120 Eigenvalues --- 0.43606 0.44228 0.45932 0.46137 0.46746 Eigenvalues --- 0.47260 0.47351 0.47581 0.47759 0.48408 Eigenvalues --- 0.48705 0.48787 0.50748 0.51985 0.52053 Eigenvalues --- 0.52923 0.53811 0.55423 0.58291 0.60537 Eigenvalues --- 0.64257 0.67114 1.31107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-3.84783383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28997160D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 -0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 -0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.326098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978058 7.926408 6.673588 2 9 0 -1.989418 10.819165 2.821706 3 9 0 2.367573 9.376285 -0.054890 4 8 0 1.084479 8.418445 4.469836 5 7 0 1.125872 11.197406 5.089308 6 7 0 2.143089 10.918414 5.935874 7 7 0 2.702442 12.622685 4.566926 8 7 0 -0.492324 7.381533 6.489978 9 7 0 3.769278 4.254739 11.990178 10 6 0 3.060285 11.796358 5.583950 11 6 0 1.480565 12.212776 4.284061 12 6 0 -0.101836 10.427948 5.115857 13 6 0 -0.055095 9.191360 4.179646 14 6 0 -1.351174 8.339220 4.373844 15 6 0 -1.368881 7.117871 3.443962 16 6 0 -1.478315 7.879554 5.803319 17 6 0 -2.193847 7.228686 8.034134 18 6 0 -0.874524 7.012764 7.765487 19 6 0 2.985388 4.722556 11.278675 20 6 0 0.121030 6.429870 8.682280 21 6 0 -0.114489 6.371358 10.060183 22 6 0 0.818189 5.810051 10.914166 23 6 0 2.013896 5.301910 10.397288 24 6 0 2.264454 5.361996 9.023823 25 6 0 1.322527 5.922479 8.178016 26 6 0 0.069752 9.649394 2.729936 27 6 0 1.178920 9.295020 1.966153 28 6 0 1.283337 9.734475 0.658320 29 6 0 0.320492 10.524937 0.057867 30 6 0 -0.791307 10.885720 0.808376 31 6 0 -0.893044 10.445740 2.114683 32 1 0 4.018733 11.847714 6.081371 33 1 0 0.825740 12.617995 3.526294 34 1 0 0.912953 7.973631 5.322937 35 1 0 -2.207706 8.974700 4.140636 36 1 0 -2.744112 7.002894 8.934743 37 1 0 -1.027602 6.782094 10.475281 38 1 0 0.628831 5.770795 11.980411 39 1 0 3.191759 4.967857 8.624690 40 1 0 1.511324 5.963709 7.112576 41 1 0 1.953978 8.677621 2.398862 42 1 0 0.440837 10.847482 -0.969072 43 1 0 -1.579814 11.502654 0.394566 44 1 0 -0.929716 11.081086 4.841281 45 1 0 -0.240093 10.104676 6.146834 46 1 0 -0.486706 6.499199 3.616870 47 1 0 -2.259821 6.513975 3.627446 48 1 0 -1.377199 7.427804 2.397707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917565 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647884 4.234222 4.799681 0.000000 5 N 5.481935 3.871708 5.596524 2.847470 0.000000 6 N 5.976827 5.175472 6.190139 3.085412 1.352495 7 N 7.665581 5.320906 5.657954 4.505871 2.188579 8 N 2.551367 5.245457 7.415749 2.764501 4.375079 9 N 9.342046 12.661562 13.163536 9.005561 10.139538 10 C 7.254338 5.838185 6.175202 4.068828 2.084555 11 C 6.630393 4.015149 5.259178 3.819469 1.343579 12 C 4.117874 2.996522 5.825856 2.421320 1.449150 13 C 4.045190 2.869730 4.882091 1.407210 2.499278 14 C 2.847101 2.994430 5.875225 2.438831 3.849269 15 C 3.697792 3.804188 5.594952 2.960218 5.057032 16 C 1.734587 4.218122 7.165869 2.938791 4.277820 17 C 1.718397 6.332672 9.531582 4.986699 5.953425 18 C 2.540048 6.338189 8.789523 4.083496 5.354881 19 C 8.187440 11.551522 12.267379 7.977050 9.148210 20 C 3.984823 7.620120 9.490335 4.756821 6.053805 21 C 4.699706 8.700224 10.839969 6.072896 7.038383 22 C 6.072311 9.922792 11.637818 6.957299 7.940229 23 C 6.758220 10.190980 11.223799 6.761013 7.982488 24 C 6.291561 9.292060 9.927144 5.610082 7.129432 25 C 4.977355 7.977254 8.988974 4.476283 6.115853 26 C 5.273539 2.370014 3.620750 2.360542 3.013033 27 C 6.427558 3.618475 2.346085 2.654380 3.657320 28 C 7.590259 4.070346 1.346305 4.037219 4.668899 29 C 7.835850 3.614009 2.350033 4.948380 5.139674 30 C 6.923880 2.343800 3.605848 4.797115 4.700969 31 C 5.610520 1.356969 4.059853 3.683378 3.672794 32 H 8.042539 6.912395 6.818210 4.792366 3.126617 33 H 6.810677 3.414287 5.070583 4.312012 2.133346 34 H 4.119035 4.772523 5.744944 0.977273 3.239235 35 H 2.847490 2.277999 6.220682 3.355038 4.117420 36 H 2.453657 7.245876 10.610176 6.049570 6.881721 37 H 4.423415 8.706333 11.364046 6.572967 7.289797 38 H 6.768950 10.780684 12.683503 7.976615 8.785355 39 H 7.115227 9.734322 9.769782 5.797412 7.454804 40 H 4.919293 7.364932 7.984449 3.632079 5.624391 41 H 6.569823 4.507258 2.584588 2.261003 3.778039 42 H 8.867455 4.502992 2.590841 5.991345 6.107019 43 H 7.360077 2.554592 4.506142 5.763561 5.427201 44 H 4.183903 2.295704 6.144180 3.359257 2.073762 45 H 3.538188 3.824540 6.766968 2.722166 2.044084 46 H 4.193720 4.642471 5.468670 2.622914 5.180891 47 H 3.433629 4.388280 6.570023 3.939667 5.961081 48 H 4.592876 3.472163 4.882123 3.366742 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445442 6.432288 0.000000 9 N 9.148969 11.236785 7.628257 0.000000 10 C 1.317531 1.358383 5.738693 9.920607 0.000000 11 C 2.200636 1.319478 5.665621 11.311622 2.087734 12 C 2.439810 3.603078 3.364719 10.017501 3.477164 13 C 3.301374 4.419049 2.967200 10.000024 4.296939 14 C 4.615415 5.900607 2.476451 10.045425 5.733859 15 C 5.743491 6.938278 3.180579 10.374778 6.788616 16 C 4.729356 6.442414 1.300655 8.885592 5.999031 17 C 6.068426 8.067862 2.302816 7.749419 7.380578 18 C 5.263798 7.382188 1.381662 6.857085 6.566932 19 C 8.224575 10.370134 6.488163 1.157399 9.081530 20 C 5.637241 7.870882 2.467399 5.383595 6.858430 21 C 6.540818 8.785788 3.729555 4.825827 7.716637 22 C 7.254938 9.499992 4.874469 3.505100 8.323105 23 C 7.173982 9.384081 5.086556 2.591376 8.151136 24 C 6.357982 8.530731 4.254260 3.505678 7.339421 25 C 5.537137 7.735432 2.876108 4.827062 6.652176 26 C 4.023329 4.375620 4.426853 11.337587 4.658126 27 C 4.395875 4.489822 5.188398 11.515010 4.783794 28 C 5.476629 5.062886 6.534335 12.830371 5.627676 29 C 6.166657 5.514150 7.205116 13.913646 6.297664 30 C 5.907876 5.417568 6.682014 13.776848 6.202430 31 C 4.903369 4.866221 5.356598 12.553531 5.430359 32 H 2.098287 2.150987 6.361081 9.624421 1.081058 33 H 3.229561 2.145914 6.159646 12.257479 3.146780 34 H 3.249719 5.038604 1.920251 8.151126 4.392313 35 H 5.092183 6.131809 3.316643 10.936987 6.147898 36 H 6.943288 8.962413 3.345265 7.701447 8.239912 37 H 6.911485 9.106832 4.065525 5.629609 8.110412 38 H 8.082535 10.305728 5.830636 3.487252 9.117790 39 H 6.613513 8.677630 4.894415 3.488349 7.476082 40 H 5.131555 7.227798 2.532284 5.640029 6.225414 41 H 4.191344 4.563357 4.939784 10.716835 4.592953 42 H 7.112030 6.238067 8.277742 14.915929 7.120672 43 H 6.701301 6.082826 7.437762 14.683435 6.967531 44 H 3.265995 3.955297 4.073843 10.944692 4.121077 45 H 2.527099 4.182702 2.756243 9.189205 3.751150 46 H 5.641193 6.969244 3.005544 9.657292 6.671615 47 H 6.641803 7.926098 3.474305 10.554121 7.748227 48 H 6.090600 6.952394 4.187103 11.338875 6.994832 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390886 1.551717 0.000000 14 C 4.799088 2.544448 1.563226 0.000000 15 C 5.897726 3.918833 2.562542 1.535151 0.000000 16 C 5.462594 2.976846 2.526402 1.506936 2.481674 17 C 7.239165 4.809171 4.825291 3.916772 4.665033 18 C 6.686321 4.391021 4.275044 3.672863 4.350979 19 C 10.358210 8.947781 8.922498 8.919794 9.277927 20 C 7.391527 5.362245 5.284938 4.937168 5.489368 21 C 8.368390 6.395502 6.522013 6.142989 6.775335 22 C 9.240775 7.469392 7.586148 7.340207 7.892884 23 C 9.242081 7.658075 7.620212 7.538623 7.942899 24 C 8.367378 6.821686 6.596241 6.599919 6.886151 25 C 7.399710 5.630709 5.345129 5.240329 5.575295 26 C 3.313099 2.515593 1.525463 2.537325 2.998017 27 C 3.738581 3.583922 2.536354 3.621037 3.662675 28 C 4.396233 4.719030 3.806062 4.763665 4.651954 29 C 4.696305 5.076517 4.348396 5.118543 5.091927 30 C 4.359228 4.386265 3.844259 4.417089 4.634284 31 C 3.669146 3.103767 2.557283 3.122678 3.614985 32 H 3.131435 4.463971 5.221958 6.637851 7.638961 33 H 1.080374 2.860666 3.597856 4.874958 5.922374 34 H 4.401340 2.663898 1.930569 2.482077 3.077278 35 H 4.910097 2.738189 2.163838 1.091726 2.153322 36 H 8.162085 5.770314 5.884824 4.952560 5.661552 37 H 8.608973 6.547726 6.810679 6.305305 7.047600 38 H 10.072655 8.327368 8.545172 8.269044 8.869974 39 H 8.617313 7.278205 6.938189 7.076300 7.229243 40 H 6.859467 5.149622 4.633949 4.619265 4.804832 41 H 4.034279 3.830414 2.733403 3.865113 3.816602 42 H 5.526342 6.123468 5.431204 6.168422 6.054745 43 H 4.999836 5.062607 4.689741 5.088639 5.345056 44 H 2.720418 1.089663 2.184899 2.813174 4.225215 45 H 3.297677 1.089281 2.176740 2.737668 4.183382 46 H 6.079495 4.222577 2.784015 2.169331 1.091277 47 H 6.848209 4.710781 3.511999 2.171237 1.091848 48 H 5.883970 4.244497 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605468 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717581 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402212 3.771734 2.451992 2.418992 23 C 6.320153 5.196351 4.265721 1.433977 2.792219 24 C 5.542388 4.933605 3.763194 2.452139 2.418940 25 C 4.161015 3.753900 2.487154 3.717392 1.398328 26 C 3.869693 6.254456 5.761965 10.288615 6.767449 27 C 4.877324 7.243320 6.561829 10.530613 7.377979 28 C 6.126864 8.530675 7.910493 11.866265 8.755302 29 C 6.576015 8.989328 8.553995 12.910299 9.549338 30 C 5.870134 8.219039 7.962921 12.723018 9.093147 31 C 4.531434 6.861591 6.611902 11.479365 7.764592 32 H 6.785362 7.984036 7.082157 8.879620 7.163089 33 H 5.739890 7.647429 7.230509 11.273928 8.085401 34 H 2.440856 4.190195 3.175592 7.094737 3.780942 35 H 2.120347 4.267093 4.331987 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597055 2.932770 37 H 4.820247 2.742037 2.723899 4.581619 2.158302 38 H 6.858818 5.066167 4.644152 2.672938 3.401457 39 H 6.184473 5.870678 4.631904 2.673275 3.401496 40 H 3.784516 4.022154 2.686835 4.590174 2.148067 41 H 4.899783 7.145639 6.290694 9.775348 6.920508 42 H 7.639176 10.054599 9.629525 13.928272 10.619141 43 H 6.510896 8.775354 8.659504 13.611562 9.864695 44 H 3.387666 5.160748 5.010515 9.858954 6.123001 45 H 2.569507 3.956055 3.547176 8.105970 4.479185 46 H 2.769338 4.791525 4.198235 8.597392 5.102209 47 H 2.685141 4.464758 4.392177 9.447894 5.588101 48 H 3.436931 5.698761 5.407218 10.257784 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410198 2.784513 2.405881 1.384470 0.000000 26 C 8.031935 9.070961 9.025996 7.925371 6.718699 27 C 8.702530 9.609478 9.366224 8.152164 7.069788 28 C 10.082633 10.990898 10.725151 9.490143 8.430818 29 C 10.839177 11.846395 11.706890 10.527266 9.387413 30 C 10.316660 11.422780 11.445320 10.360636 9.133108 31 C 8.963130 10.092019 10.174028 9.140594 7.882427 32 H 7.931263 8.369753 8.092840 7.334852 6.839142 33 H 9.088246 10.046333 10.106799 9.216412 8.167941 34 H 5.105332 5.995990 5.839453 4.726918 3.539273 35 H 6.797057 8.065467 8.393867 7.543034 6.170821 36 H 2.929227 4.246290 5.260326 5.271263 4.275218 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403496 3.868129 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263972 9.056676 8.681811 7.414842 6.433363 42 H 11.915894 12.912376 12.744490 11.544439 10.426037 43 H 11.040902 12.199104 12.305219 11.267216 10.007199 44 H 7.076939 8.229150 8.540078 7.772024 6.543518 45 H 5.409967 6.503171 6.798043 6.086283 4.904922 46 H 6.455321 7.445013 7.325339 6.172297 4.940647 47 H 6.782543 7.941407 8.097192 7.135615 5.821578 48 H 7.837350 8.942423 8.944957 7.838024 6.554884 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626648 5.613894 6.430991 7.190919 7.201833 33 H 3.165170 3.687946 4.092598 4.082421 3.605926 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762626 4.037353 4.989105 5.046189 4.094160 36 H 7.308996 8.318971 9.601097 10.029732 9.215619 37 H 8.331624 9.142691 10.508554 11.151177 10.504505 38 H 10.046262 10.630528 12.013695 12.839159 12.369059 39 H 8.149346 8.192190 9.477646 10.607345 10.582093 40 H 5.905077 6.139528 7.478508 8.484799 8.322935 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739791 3.987824 4.920175 4.975276 4.040007 45 H 3.460993 4.488567 5.708035 6.129143 5.423376 46 H 3.319642 3.649081 4.727904 5.433658 5.217469 47 H 4.007903 4.724304 5.633942 5.957158 5.405169 48 H 2.671985 3.194758 3.927423 4.236654 3.850509 31 32 33 34 35 31 C 0.000000 32 H 6.467278 0.000000 33 H 3.108948 4.161364 0.000000 34 H 4.434619 5.022908 4.980527 0.000000 35 H 2.827858 7.126654 4.780462 3.484033 0.000000 36 H 7.860844 8.794890 8.574645 5.230832 5.211450 37 H 9.129075 8.392404 9.261805 5.633130 6.806459 38 H 11.022876 9.122447 10.880947 7.018203 8.931574 39 H 9.437850 7.381380 9.492960 5.012904 8.081816 40 H 7.130816 6.478580 7.590189 2.756926 5.632910 41 H 3.363411 5.279542 4.250949 3.182695 4.521244 42 H 3.383811 7.969350 4.846770 6.933346 6.052372 43 H 2.132492 7.987649 4.103461 6.554138 4.562657 44 H 2.799883 5.158748 2.678228 3.644680 2.561450 45 H 4.098891 4.602180 3.784178 2.559233 3.028725 46 H 4.242271 7.414806 6.258625 2.653990 3.060111 47 H 4.428918 8.595973 6.840321 3.882239 2.514209 48 H 3.069600 7.888033 5.750194 3.754956 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316984 0.000000 38 H 4.708599 2.455996 0.000000 39 H 6.282681 4.951682 4.298159 0.000000 40 H 4.744358 4.292281 4.950941 2.470237 0.000000 41 H 8.221588 8.815406 10.100086 7.352237 5.457139 42 H 11.091002 12.233433 13.910327 11.583515 9.503169 43 H 9.723068 11.144928 13.113509 11.541508 9.239411 44 H 6.056411 7.087514 9.033019 8.286875 6.107782 45 H 4.864525 5.513182 7.319029 6.656147 4.598666 46 H 5.799084 6.885521 8.468991 6.399561 4.061876 47 H 5.351727 6.962980 8.869535 7.555306 5.164345 48 H 6.691924 8.110879 9.929655 8.105680 5.719890 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478587 5.974378 4.513715 0.000000 45 H 4.571403 7.186900 6.069413 1.770147 0.000000 46 H 3.490846 6.387391 6.050842 4.763311 4.411463 47 H 4.893556 6.870285 5.983381 4.909285 4.829053 48 H 3.557919 5.131730 4.545110 4.417891 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299189 0.0724517 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4536258802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000006 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1441 986. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3097 756. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000009 0.000000700 0.000000213 2 9 0.000000306 0.000001125 0.000000664 3 9 -0.000000366 0.000000427 -0.000000051 4 8 -0.000000174 0.000000020 -0.000000081 5 7 0.000000867 -0.000000361 0.000000642 6 7 0.000000316 -0.000000364 0.000000035 7 7 0.000001410 -0.000000479 0.000000332 8 7 -0.000000219 0.000000030 -0.000000149 9 7 -0.000000464 -0.000002107 -0.000001114 10 6 0.000000887 -0.000000737 0.000000434 11 6 0.000000585 -0.000000336 0.000000549 12 6 0.000000642 0.000000425 0.000000398 13 6 0.000000015 0.000000325 0.000000105 14 6 -0.000000136 0.000000719 0.000000142 15 6 -0.000000619 0.000000777 -0.000000103 16 6 -0.000000173 0.000000385 0.000000110 17 6 -0.000000043 0.000000205 0.000000130 18 6 -0.000000168 -0.000000030 -0.000000182 19 6 -0.000000400 -0.000001761 -0.000000932 20 6 -0.000000235 -0.000000523 -0.000000401 21 6 -0.000000086 -0.000000681 -0.000000265 22 6 -0.000000204 -0.000001051 -0.000000475 23 6 -0.000000396 -0.000001312 -0.000000765 24 6 -0.000000493 -0.000001181 -0.000000838 25 6 -0.000000443 -0.000000759 -0.000000566 26 6 0.000000075 0.000000532 0.000000182 27 6 -0.000000319 0.000000420 0.000000179 28 6 -0.000000110 0.000000558 0.000000020 29 6 -0.000000020 0.000000966 0.000000371 30 6 0.000000065 0.000001142 0.000000588 31 6 0.000000316 0.000000796 0.000000440 32 1 0.000001002 -0.000001099 0.000000228 33 1 0.000000929 0.000000231 0.000000583 34 1 -0.000000161 -0.000000141 -0.000000165 35 1 0.000000013 0.000000901 0.000000357 36 1 -0.000000069 0.000000234 0.000000087 37 1 0.000000063 -0.000000467 -0.000000159 38 1 -0.000000048 -0.000001197 -0.000000525 39 1 -0.000000644 -0.000001375 -0.000000940 40 1 -0.000000534 -0.000000646 -0.000000571 41 1 -0.000000277 0.000000102 -0.000000147 42 1 -0.000000039 0.000001108 0.000000376 43 1 0.000000272 0.000001418 0.000000711 44 1 0.000000678 0.000000423 0.000000653 45 1 0.000000514 0.000000012 0.000000242 46 1 -0.000000759 0.000000566 -0.000000263 47 1 -0.000000734 0.000001049 -0.000000075 48 1 -0.000000628 0.000001014 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002107 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000076 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 98 119 DE= -7.55D-11 DEPred=-1.33D-11 R= 5.69D+00 Trust test= 5.69D+00 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00199 0.00266 0.00325 0.00451 0.00592 Eigenvalues --- 0.00866 0.01031 0.01328 0.01597 0.01668 Eigenvalues --- 0.01841 0.01965 0.02122 0.02130 0.02132 Eigenvalues --- 0.02177 0.02191 0.02223 0.02232 0.02238 Eigenvalues --- 0.02240 0.02249 0.02265 0.02270 0.02285 Eigenvalues --- 0.02292 0.02309 0.02311 0.02364 0.02521 Eigenvalues --- 0.02550 0.02917 0.03265 0.03566 0.04413 Eigenvalues --- 0.04806 0.05071 0.05272 0.05531 0.05577 Eigenvalues --- 0.05688 0.06002 0.06716 0.07048 0.07325 Eigenvalues --- 0.08059 0.08535 0.08598 0.09650 0.12786 Eigenvalues --- 0.15065 0.15680 0.15862 0.15960 0.15990 Eigenvalues --- 0.15998 0.16001 0.16004 0.16009 0.16018 Eigenvalues --- 0.16035 0.16130 0.16447 0.17330 0.17721 Eigenvalues --- 0.18998 0.19688 0.21533 0.22013 0.22128 Eigenvalues --- 0.22683 0.23056 0.23307 0.23620 0.23901 Eigenvalues --- 0.24121 0.24614 0.24961 0.24976 0.25005 Eigenvalues --- 0.25219 0.25662 0.25808 0.26170 0.27151 Eigenvalues --- 0.28511 0.29448 0.29960 0.30387 0.32025 Eigenvalues --- 0.32960 0.33346 0.34306 0.34633 0.34695 Eigenvalues --- 0.34719 0.35029 0.35082 0.35306 0.35521 Eigenvalues --- 0.35548 0.35581 0.35603 0.35642 0.35735 Eigenvalues --- 0.35946 0.36058 0.36095 0.36402 0.37086 Eigenvalues --- 0.38371 0.40821 0.41759 0.42736 0.43165 Eigenvalues --- 0.43613 0.44254 0.45934 0.46137 0.46747 Eigenvalues --- 0.47265 0.47352 0.47592 0.47762 0.48406 Eigenvalues --- 0.48718 0.48780 0.50811 0.52019 0.52218 Eigenvalues --- 0.52922 0.53886 0.55419 0.58465 0.60606 Eigenvalues --- 0.64664 0.67125 1.31126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.34067792D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.28232 0.71768 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 -0.00000 0.00000 3.24730 R3 2.56430 0.00000 -0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 -0.00000 -0.00000 0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 -0.00000 0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 0.00000 1.84678 R7 2.55584 -0.00000 -0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 0.00000 -0.00000 2.53900 R9 2.73850 -0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 0.00000 -0.00000 0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 -0.00000 0.00000 2.04290 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 -0.00000 0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 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-0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13392 0.00000 -0.00000 0.00000 -0.00000 -3.13392 D99 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D100 0.00427 0.00000 -0.00000 -0.00000 -0.00000 0.00427 D101 -3.12672 0.00000 0.00000 -0.00000 0.00000 -3.12672 D102 0.01492 -0.00000 0.00000 -0.00000 0.00000 0.01492 D103 0.00018 0.00000 0.00000 -0.00000 0.00000 0.00018 D104 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D105 -0.01164 -0.00000 -0.00000 0.00000 -0.00000 -0.01164 D106 3.12677 -0.00000 -0.00000 0.00000 -0.00000 3.12677 D107 -3.13827 -0.00000 -0.00000 0.00000 -0.00000 -3.13827 D108 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 D110 -0.00036 -0.00000 0.00000 -0.00000 0.00000 -0.00036 D111 -0.00074 0.00000 0.00000 -0.00000 0.00000 -0.00074 D112 3.14118 0.00000 0.00000 -0.00000 0.00000 3.14118 D113 -3.14104 0.00000 -0.00000 0.00000 -0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D116 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D121 3.13817 -0.00000 0.00000 -0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 -0.00000 0.00000 -0.00386 D124 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 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=-3.083557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978056 7.926414 6.673591 2 9 0 -1.989425 10.819158 2.821699 3 9 0 2.367577 9.376290 -0.054886 4 8 0 1.084479 8.418454 4.469840 5 7 0 1.125866 11.197409 5.089313 6 7 0 2.143068 10.918425 5.935899 7 7 0 2.702450 12.622673 4.566933 8 7 0 -0.492324 7.381533 6.489976 9 7 0 3.769281 4.254732 11.990169 10 6 0 3.060274 11.796361 5.583975 11 6 0 1.480576 12.212764 4.284055 12 6 0 -0.101844 10.427954 5.115854 13 6 0 -0.055099 9.191364 4.179646 14 6 0 -1.351175 8.339220 4.373844 15 6 0 -1.368876 7.117869 3.443963 16 6 0 -1.478315 7.879556 5.803319 17 6 0 -2.193844 7.228693 8.034137 18 6 0 -0.874522 7.012767 7.765486 19 6 0 2.985391 4.722550 11.278667 20 6 0 0.121032 6.429871 8.682278 21 6 0 -0.114479 6.371372 10.060182 22 6 0 0.818200 5.810062 10.914164 23 6 0 2.013898 5.301907 10.397282 24 6 0 2.264448 5.361980 9.023815 25 6 0 1.322521 5.922465 8.178010 26 6 0 0.069750 9.649395 2.729936 27 6 0 1.178921 9.295023 1.966155 28 6 0 1.283338 9.734477 0.658321 29 6 0 0.320492 10.524934 0.057865 30 6 0 -0.791310 10.885715 0.808371 31 6 0 -0.893048 10.445737 2.114679 32 1 0 4.018714 11.847720 6.081410 33 1 0 0.825764 12.617975 3.526272 34 1 0 0.912951 7.973637 5.322940 35 1 0 -2.207709 8.974696 4.140633 36 1 0 -2.744108 7.002903 8.934747 37 1 0 -1.027586 6.782120 10.475283 38 1 0 0.628848 5.770816 11.980410 39 1 0 3.191748 4.967830 8.624679 40 1 0 1.511312 5.963686 7.112569 41 1 0 1.953980 8.677629 2.398867 42 1 0 0.440838 10.847478 -0.969074 43 1 0 -1.579818 11.502645 0.394559 44 1 0 -0.929722 11.081092 4.841273 45 1 0 -0.240108 10.104684 6.146831 46 1 0 -0.486699 6.499201 3.616872 47 1 0 -2.259814 6.513970 3.627447 48 1 0 -1.377194 7.427801 2.397707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917563 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647882 4.234222 4.799681 0.000000 5 N 5.481926 3.871716 5.596526 2.847464 0.000000 6 N 5.976808 5.175480 6.190161 3.085416 1.352495 7 N 7.665572 5.320921 5.657947 4.505854 2.188579 8 N 2.551367 5.245458 7.415747 2.764500 4.375077 9 N 9.342046 12.661565 13.163529 9.005559 10.139538 10 C 7.254321 5.838198 6.175219 4.068823 2.084555 11 C 6.630390 4.015163 5.259161 3.819451 1.343579 12 C 4.117868 2.996523 5.825856 2.421319 1.449150 13 C 4.045187 2.869730 4.882091 1.407210 2.499277 14 C 2.847101 2.994430 5.875226 2.438832 3.849269 15 C 3.697797 3.804186 5.594952 2.960219 5.057031 16 C 1.734586 4.218122 7.165868 2.938790 4.277817 17 C 1.718398 6.332672 9.531580 4.986696 5.953416 18 C 2.540047 6.338190 8.789521 4.083494 5.354875 19 C 8.187440 11.551525 12.267372 7.977048 9.148210 20 C 3.984823 7.620122 9.490331 4.756818 6.053801 21 C 4.699706 8.700223 10.839961 6.072888 7.038369 22 C 6.072311 9.922792 11.637810 6.957293 7.940218 23 C 6.758219 10.190983 11.223792 6.761010 7.982487 24 C 6.291560 9.292065 9.927142 5.610084 7.129440 25 C 4.977354 7.977259 8.988973 4.476287 6.115861 26 C 5.273537 2.370014 3.620750 2.360542 3.013036 27 C 6.427558 3.618475 2.346085 2.654380 3.657322 28 C 7.590259 4.070346 1.346305 4.037219 4.668902 29 C 7.835850 3.614009 2.350033 4.948380 5.139680 30 C 6.923880 2.343800 3.605848 4.797116 4.700976 31 C 5.610519 1.356969 4.059853 3.683378 3.672801 32 H 8.042518 6.912408 6.818237 4.792365 3.126617 33 H 6.810683 3.414301 5.070543 4.311987 2.133346 34 H 4.119031 4.772523 5.744944 0.977273 3.239231 35 H 2.847491 2.277998 6.220683 3.355038 4.117422 36 H 2.453658 7.245876 10.610174 6.049566 6.881711 37 H 4.423416 8.706329 11.364036 6.572955 7.289774 38 H 6.768951 10.780682 12.683493 7.976606 8.785338 39 H 7.115226 9.734330 9.769782 5.797419 7.454820 40 H 4.919291 7.364939 7.984452 3.632091 5.624410 41 H 6.569822 4.507258 2.584588 2.261003 3.778037 42 H 8.867456 4.502992 2.590841 5.991345 6.107026 43 H 7.360077 2.554592 4.506142 5.763561 5.427210 44 H 4.183904 2.295705 6.144176 3.359257 2.073763 45 H 3.538177 3.824537 6.766969 2.722168 2.044083 46 H 4.193725 4.642469 5.468669 2.622915 5.180889 47 H 3.433637 4.388278 6.570023 3.939668 5.961081 48 H 4.592881 3.472160 4.882124 3.366743 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445435 6.432280 0.000000 9 N 9.148965 11.236770 7.628256 0.000000 10 C 1.317531 1.358383 5.738683 9.920593 0.000000 11 C 2.200636 1.319478 5.665617 11.311616 2.087734 12 C 2.439809 3.603078 3.364724 10.017509 3.477163 13 C 3.301379 4.419044 2.967201 10.000025 4.296940 14 C 4.615414 5.900604 2.476450 10.045423 5.733857 15 C 5.743494 6.938273 3.180576 10.374770 6.788616 16 C 4.729347 6.442408 1.300655 8.885591 5.999022 17 C 6.068404 8.067851 2.302816 7.749419 7.380557 18 C 5.263782 7.382176 1.381662 6.857085 6.566915 19 C 8.224570 10.370119 6.488163 1.157399 9.081515 20 C 5.637228 7.870869 2.467399 5.383595 6.858413 21 C 6.540790 8.785764 3.729553 4.825827 7.716605 22 C 7.254914 9.499969 4.874467 3.505100 8.323075 23 C 7.173974 9.384066 5.086555 2.591376 8.151120 24 C 6.357990 8.530728 4.254260 3.505678 7.339420 25 C 5.537145 7.735429 2.876109 4.827062 6.652176 26 C 4.023343 4.375621 4.426853 11.337586 4.658137 27 C 4.395894 4.489816 5.188397 11.515006 4.783806 28 C 5.476649 5.062885 6.534334 12.830366 5.627693 29 C 6.166676 5.514157 7.205116 13.913643 6.297684 30 C 5.907892 5.417580 6.682014 13.776848 6.202449 31 C 4.903382 4.866231 5.356599 12.553532 5.430373 32 H 2.098287 2.150987 6.361070 9.624402 1.081058 33 H 3.229561 2.145914 6.159644 12.257474 3.146781 34 H 3.249720 5.038590 1.920249 8.151124 4.392306 35 H 5.092182 6.131813 3.316643 10.936987 6.147899 36 H 6.943263 8.962400 3.345265 7.701447 8.239888 37 H 6.911445 9.106801 4.065522 5.629610 8.110370 38 H 8.082503 10.305698 5.830635 3.487252 9.117752 39 H 6.613535 8.677634 4.894416 3.488348 7.476095 40 H 5.131579 7.227806 2.532285 5.640030 6.225429 41 H 4.191362 4.563343 4.939781 10.716828 4.592961 42 H 7.112051 6.238075 8.277741 14.915925 7.120693 43 H 6.701317 6.082844 7.437763 14.683436 6.967551 44 H 3.265992 3.955301 4.073853 10.944704 4.121078 45 H 2.527092 4.182702 2.756249 9.189219 3.751146 46 H 5.641197 6.969233 3.005539 9.657282 6.671612 47 H 6.641803 7.926094 3.474300 10.554112 7.748225 48 H 6.090608 6.952390 4.187099 11.338867 6.994836 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390878 1.551717 0.000000 14 C 4.799085 2.544448 1.563226 0.000000 15 C 5.897719 3.918833 2.562542 1.535151 0.000000 16 C 5.462591 2.976847 2.526401 1.506936 2.481674 17 C 7.239160 4.809169 4.825289 3.916773 4.665035 18 C 6.686316 4.391023 4.275043 3.672862 4.350977 19 C 10.358203 8.947789 8.922499 8.919792 9.277919 20 C 7.391521 5.362250 5.284938 4.937167 5.489364 21 C 8.368376 6.395499 6.522009 6.142988 6.775333 22 C 9.240762 7.469391 7.586145 7.340206 7.892881 23 C 9.242074 7.658082 7.620212 7.538621 7.942893 24 C 8.367379 6.821700 6.596246 6.599919 6.886142 25 C 7.399712 5.630723 5.345134 5.240328 5.575286 26 C 3.313092 2.515593 1.525463 2.537325 2.998016 27 C 3.738565 3.583922 2.536354 3.621037 3.662675 28 C 4.396220 4.719029 3.806062 4.763665 4.651954 29 C 4.696301 5.076517 4.348396 5.118543 5.091926 30 C 4.359232 4.386265 3.844258 4.417089 4.634283 31 C 3.669151 3.103767 2.557283 3.122678 3.614984 32 H 3.131436 4.463970 5.221961 6.637850 7.638962 33 H 1.080374 2.860667 3.597843 4.874955 5.922363 34 H 4.401327 2.663900 1.930570 2.482075 3.077276 35 H 4.910102 2.738189 2.163839 1.091726 2.153322 36 H 8.162080 5.770310 5.884822 4.952560 5.661554 37 H 8.608953 6.547716 6.810671 6.305302 7.047601 38 H 10.072637 8.327363 8.545166 8.269042 8.869972 39 H 8.617320 7.278225 6.938197 7.076300 7.229231 40 H 6.859476 5.149644 4.633960 4.619265 4.804820 41 H 4.034257 3.830414 2.733403 3.865113 3.816601 42 H 5.526339 6.123467 5.431204 6.168422 6.054745 43 H 4.999846 5.062608 4.689741 5.088639 5.345056 44 H 2.720424 1.089663 2.184900 2.813179 4.225218 45 H 3.297679 1.089281 2.176740 2.737666 4.183381 46 H 6.079483 4.222578 2.784015 2.169331 1.091277 47 H 6.848205 4.710782 3.511999 2.171237 1.091848 48 H 5.883964 4.244497 2.834325 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717580 3.027147 2.500937 3.716518 1.399110 22 C 5.973066 4.402212 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933604 3.763194 2.452139 2.418940 25 C 4.161015 3.753898 2.487154 3.717392 1.398328 26 C 3.869693 6.254455 5.761964 10.288614 6.767448 27 C 4.877323 7.243319 6.561827 10.530609 7.377977 28 C 6.126864 8.530674 7.910490 11.866260 8.755299 29 C 6.576015 8.989327 8.553993 12.910296 9.549336 30 C 5.870134 8.219039 7.962920 12.723017 9.093147 31 C 4.531433 6.861590 6.611902 11.479365 7.764592 32 H 6.785351 7.984010 7.082135 8.879599 7.163066 33 H 5.739890 7.647433 7.230509 11.273923 8.085399 34 H 2.440854 4.190191 3.175589 7.094735 3.780940 35 H 2.120347 4.267094 4.331987 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820246 2.742039 2.723899 4.581619 2.158302 38 H 6.858818 5.066169 4.644152 2.672938 3.401457 39 H 6.184473 5.870676 4.631904 2.673275 3.401496 40 H 3.784516 4.022152 2.686834 4.590174 2.148067 41 H 4.899782 7.145637 6.290691 9.775342 6.920503 42 H 7.639176 10.054599 9.629523 13.928268 10.619139 43 H 6.510896 8.775354 8.659504 13.611562 9.864696 44 H 3.387672 5.160752 5.010523 9.858966 6.123011 45 H 2.569505 3.956050 3.547179 8.105982 4.479192 46 H 2.769338 4.791527 4.198232 8.597383 5.102203 47 H 2.685141 4.464762 4.392175 9.447885 5.588097 48 H 3.436932 5.698763 5.407216 10.257776 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031930 9.070956 9.025995 7.925374 6.718702 27 C 8.702523 9.609472 9.366220 8.152164 7.069789 28 C 10.082627 10.990891 10.725146 9.490142 8.430818 29 C 10.839171 11.846390 11.706887 10.527266 9.387414 30 C 10.316657 11.422777 11.445319 10.360638 9.133111 31 C 8.963127 10.092016 10.174028 9.140598 7.882431 32 H 7.931223 8.369714 8.092818 7.334849 6.839139 33 H 9.088239 10.046327 10.106795 9.216412 8.167942 34 H 5.105324 5.995984 5.839451 4.726921 3.539277 35 H 6.797056 8.065466 8.393867 7.543035 6.170822 36 H 2.929230 4.246292 5.260325 5.271261 4.275216 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263964 9.056667 8.681805 7.414840 6.433363 42 H 11.915889 12.912370 12.744486 11.544439 10.426038 43 H 11.040900 12.199102 12.305220 11.267219 10.007202 44 H 7.076942 8.229155 8.540089 7.772041 6.543535 45 H 5.409965 6.503173 6.798055 6.086303 4.904942 46 H 6.455318 7.445007 7.325330 6.172286 4.940635 47 H 6.782543 7.941404 8.097184 7.135603 5.821566 48 H 7.837348 8.942420 8.944951 7.838015 6.554876 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626663 5.613912 6.431016 7.190946 7.201856 33 H 3.165150 3.687912 4.092563 4.082397 3.605918 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762626 4.037354 4.989105 5.046190 4.094160 36 H 7.308995 8.318970 9.601096 10.029732 9.215619 37 H 8.331616 9.142681 10.508545 11.151169 10.504499 38 H 10.046256 10.630519 12.013687 12.839151 12.369054 39 H 8.149351 8.192193 9.477648 10.607348 10.582097 40 H 5.905085 6.139533 7.478512 8.484803 8.322941 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739789 3.987821 4.920172 4.975272 4.040004 45 H 3.460993 4.488568 5.708036 6.129142 5.423374 46 H 3.319641 3.649080 4.727903 5.433656 5.217468 47 H 4.007903 4.724304 5.633942 5.957158 5.405168 48 H 2.671984 3.194758 3.927423 4.236653 3.850508 31 32 33 34 35 31 C 0.000000 32 H 6.467296 0.000000 33 H 3.108943 4.161364 0.000000 34 H 4.434619 5.022903 4.980511 0.000000 35 H 2.827859 7.126655 4.780468 3.484032 0.000000 36 H 7.860844 8.794859 8.574650 5.230828 5.211451 37 H 9.129068 8.392351 9.261796 5.633120 6.806458 38 H 11.022872 9.122398 10.880938 7.018194 8.931574 39 H 9.437856 7.381393 9.492963 5.012911 8.081817 40 H 7.130822 6.478596 7.590195 2.756939 5.632912 41 H 3.363411 5.279558 4.250911 3.182695 4.521244 42 H 3.383811 7.969379 4.846748 6.933346 6.052373 43 H 2.132492 7.987673 4.103463 6.554138 4.562658 44 H 2.799881 5.158747 2.678239 3.644684 2.561455 45 H 4.098890 4.602175 3.784183 2.559238 3.028722 46 H 4.242270 7.414806 6.258607 2.653987 3.060111 47 H 4.428917 8.595972 6.840315 3.882237 2.514209 48 H 3.069599 7.888039 5.750181 3.754955 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316990 0.000000 38 H 4.708602 2.455996 0.000000 39 H 6.282678 4.951682 4.298159 0.000000 40 H 4.744355 4.292281 4.950942 2.470237 0.000000 41 H 8.221586 8.815395 10.100075 7.352239 5.457144 42 H 11.091002 12.233426 13.910319 11.583517 9.503172 43 H 9.723069 11.144923 13.113505 11.541513 9.239416 44 H 6.056415 7.087511 9.033020 8.286896 6.107804 45 H 4.864519 5.513171 7.319026 6.656173 4.598694 46 H 5.799087 6.885521 8.468988 6.399546 4.061861 47 H 5.351732 6.962984 8.869535 7.555290 5.164328 48 H 6.691927 8.110879 9.929653 8.105669 5.719879 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478584 5.974373 4.513712 0.000000 45 H 4.571405 7.186900 6.069411 1.770147 0.000000 46 H 3.490845 6.387389 6.050841 4.763314 4.411463 47 H 4.893556 6.870285 5.983380 4.909290 4.829051 48 H 3.557919 5.131729 4.545109 4.417893 4.744954 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299189 0.0724517 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4539089629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000000 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2788 367. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000062 0.000000686 0.000000278 2 9 0.000000339 0.000001134 0.000000685 3 9 -0.000000364 0.000000404 -0.000000057 4 8 -0.000000112 -0.000000062 -0.000000141 5 7 0.000000612 -0.000000192 0.000000449 6 7 0.000000934 -0.000000881 0.000000180 7 7 0.000000954 -0.000000570 0.000000641 8 7 -0.000000196 0.000000073 -0.000000150 9 7 -0.000000415 -0.000002134 -0.000001046 10 6 0.000000881 -0.000000575 0.000000100 11 6 0.000000946 0.000000157 0.000000489 12 6 0.000000433 0.000000231 0.000000363 13 6 0.000000018 0.000000210 0.000000213 14 6 -0.000000139 0.000000762 0.000000110 15 6 -0.000000637 0.000000780 -0.000000089 16 6 -0.000000071 0.000000374 0.000000069 17 6 -0.000000024 0.000000208 0.000000040 18 6 -0.000000258 -0.000000078 -0.000000011 19 6 -0.000000572 -0.000001661 -0.000001105 20 6 -0.000000247 -0.000000496 -0.000000421 21 6 -0.000000103 -0.000000740 -0.000000271 22 6 -0.000000175 -0.000001128 -0.000000525 23 6 -0.000000298 -0.000001364 -0.000000715 24 6 -0.000000468 -0.000001140 -0.000000711 25 6 -0.000000408 -0.000000705 -0.000000550 26 6 0.000000053 0.000000561 0.000000223 27 6 -0.000000149 0.000000362 0.000000034 28 6 -0.000000199 0.000000612 0.000000041 29 6 -0.000000011 0.000000936 0.000000402 30 6 0.000000161 0.000001139 0.000000525 31 6 0.000000146 0.000000935 0.000000391 32 1 0.000000954 -0.000001183 0.000000179 33 1 0.000000884 0.000000245 0.000000737 34 1 -0.000000179 -0.000000111 -0.000000168 35 1 0.000000004 0.000000937 0.000000357 36 1 -0.000000056 0.000000243 0.000000054 37 1 0.000000049 -0.000000534 -0.000000165 38 1 -0.000000081 -0.000001249 -0.000000538 39 1 -0.000000633 -0.000001307 -0.000000935 40 1 -0.000000504 -0.000000596 -0.000000575 41 1 -0.000000288 0.000000078 -0.000000135 42 1 -0.000000043 0.000001102 0.000000400 43 1 0.000000285 0.000001424 0.000000740 44 1 0.000000653 0.000000453 0.000000602 45 1 0.000000491 0.000000023 0.000000349 46 1 -0.000000738 0.000000560 -0.000000255 47 1 -0.000000736 0.000001057 -0.000000072 48 1 -0.000000630 0.000001020 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002134 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000095 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 98 120 DE= 4.00D-11 DEPred=-3.08D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00230 0.00290 0.00389 0.00485 0.00683 Eigenvalues --- 0.00867 0.01054 0.01321 0.01616 0.01671 Eigenvalues --- 0.01841 0.01965 0.02125 0.02132 0.02144 Eigenvalues --- 0.02178 0.02193 0.02223 0.02233 0.02237 Eigenvalues --- 0.02238 0.02245 0.02265 0.02271 0.02284 Eigenvalues --- 0.02292 0.02309 0.02335 0.02392 0.02523 Eigenvalues --- 0.02564 0.02877 0.03261 0.03568 0.04404 Eigenvalues --- 0.04787 0.05112 0.05239 0.05528 0.05578 Eigenvalues --- 0.05692 0.05995 0.06715 0.07046 0.07398 Eigenvalues --- 0.07935 0.08523 0.08549 0.09625 0.12857 Eigenvalues --- 0.15039 0.15600 0.15799 0.15960 0.15990 Eigenvalues --- 0.15998 0.16001 0.16004 0.16009 0.16018 Eigenvalues --- 0.16034 0.16120 0.16337 0.17281 0.17636 Eigenvalues --- 0.19012 0.19653 0.21499 0.22010 0.22061 Eigenvalues --- 0.22731 0.23074 0.23335 0.23571 0.23869 Eigenvalues --- 0.24125 0.24624 0.24965 0.24966 0.25013 Eigenvalues --- 0.25229 0.25684 0.25787 0.26001 0.27105 Eigenvalues --- 0.28486 0.29457 0.29961 0.30387 0.31952 Eigenvalues --- 0.32942 0.33346 0.34279 0.34633 0.34688 Eigenvalues --- 0.34719 0.35028 0.35060 0.35303 0.35521 Eigenvalues --- 0.35548 0.35580 0.35601 0.35623 0.35732 Eigenvalues --- 0.35946 0.36058 0.36093 0.36369 0.37075 Eigenvalues --- 0.38257 0.40820 0.41790 0.42737 0.43118 Eigenvalues --- 0.43605 0.44241 0.45935 0.46137 0.46748 Eigenvalues --- 0.47273 0.47352 0.47571 0.47762 0.48412 Eigenvalues --- 0.48706 0.48794 0.50684 0.52011 0.52089 Eigenvalues --- 0.52922 0.53829 0.55442 0.58340 0.60597 Eigenvalues --- 0.64243 0.67117 1.31123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.02956448D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30238015D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 -0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 -0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 -0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 -0.00000 0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 -0.00000 0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 -0.00000 0.00000 -0.00000 -0.00000 2.25997 A6 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 -0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89735 -0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 0.00000 0.00000 0.00000 1.91525 A22 1.92452 0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 -0.00000 0.00000 -0.00000 -0.00000 1.86985 A24 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91185 A25 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A26 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92793 A27 1.94766 -0.00000 0.00000 0.00000 0.00000 1.94766 A28 1.93272 0.00000 0.00000 0.00000 0.00000 1.93272 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90145 0.00000 0.00000 -0.00000 -0.00000 1.90145 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89019 A33 1.92382 -0.00000 0.00000 0.00000 0.00000 1.92382 A34 1.92587 -0.00000 0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A37 1.89557 0.00000 0.00000 0.00000 0.00000 1.89557 A38 1.88809 0.00000 0.00000 -0.00000 -0.00000 1.88809 A39 1.98330 -0.00000 0.00000 -0.00000 -0.00000 1.98330 A40 2.14199 -0.00000 0.00000 -0.00000 -0.00000 2.14198 A41 2.15752 0.00000 0.00000 0.00000 0.00000 2.15752 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10941 -0.00000 0.00000 -0.00000 -0.00000 2.10941 A44 2.24536 0.00000 0.00000 0.00000 0.00000 2.24536 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A47 2.20649 -0.00000 0.00000 0.00000 0.00000 2.20649 A48 2.11244 -0.00000 0.00000 -0.00000 -0.00000 2.11244 A49 2.09402 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09802 -0.00000 0.00000 0.00000 0.00000 2.09802 A53 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08948 -0.00000 0.00000 0.00000 0.00000 2.08948 A55 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A56 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A59 2.09558 0.00000 0.00000 -0.00000 -0.00000 2.09558 A60 2.08963 0.00000 0.00000 0.00000 0.00000 2.08963 A61 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10734 -0.00000 0.00000 0.00000 0.00000 2.10734 A64 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 A65 2.09198 0.00000 0.00000 -0.00000 -0.00000 2.09198 A66 2.10600 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 A69 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A70 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A71 2.10078 0.00000 0.00000 -0.00000 -0.00000 2.10078 A72 2.06804 -0.00000 0.00000 -0.00000 -0.00000 2.06804 A73 2.07462 0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.14053 -0.00000 0.00000 0.00000 0.00000 2.14053 A75 2.06137 0.00000 0.00000 -0.00000 -0.00000 2.06137 A76 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A77 2.12217 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.725658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978060 7.926394 6.673580 2 9 0 -1.989407 10.819177 2.821719 3 9 0 2.367563 9.376279 -0.054899 4 8 0 1.084480 8.418428 4.469827 5 7 0 1.125882 11.197399 5.089303 6 7 0 2.143121 10.918390 5.935838 7 7 0 2.702431 12.622702 4.566922 8 7 0 -0.492323 7.381532 6.489978 9 7 0 3.769274 4.254759 11.990196 10 6 0 3.060304 11.796349 5.583915 11 6 0 1.480550 12.212793 4.284075 12 6 0 -0.101822 10.427936 5.115862 13 6 0 -0.055091 9.191353 4.179644 14 6 0 -1.351173 8.339219 4.373843 15 6 0 -1.368889 7.117873 3.443957 16 6 0 -1.478314 7.879549 5.803317 17 6 0 -2.193851 7.228673 8.034128 18 6 0 -0.874526 7.012758 7.765485 19 6 0 2.985384 4.722570 11.278689 20 6 0 0.121027 6.429869 8.682282 21 6 0 -0.114503 6.371343 10.060183 22 6 0 0.818175 5.810041 10.914170 23 6 0 2.013892 5.301919 10.397298 24 6 0 2.264461 5.362019 9.023836 25 6 0 1.322535 5.922496 8.178025 26 6 0 0.069755 9.649392 2.729937 27 6 0 1.178918 9.295014 1.966148 28 6 0 1.283332 9.734474 0.658317 29 6 0 0.320490 10.524943 0.057870 30 6 0 -0.791304 10.885731 0.808384 31 6 0 -0.893038 10.445747 2.114690 32 1 0 4.018763 11.847697 6.081314 33 1 0 0.825704 12.618029 3.526336 34 1 0 0.912957 7.973619 5.322931 35 1 0 -2.207703 8.974704 4.140639 36 1 0 -2.744119 7.002878 8.934735 37 1 0 -1.027625 6.782064 10.475276 38 1 0 0.628808 5.770774 11.980412 39 1 0 3.191775 4.967895 8.624708 40 1 0 1.511341 5.963737 7.112587 41 1 0 1.953974 8.677609 2.398852 42 1 0 0.440834 10.847491 -0.969068 43 1 0 -1.579808 11.502672 0.394580 44 1 0 -0.929706 11.081074 4.841297 45 1 0 -0.240070 10.104660 6.146838 46 1 0 -0.486717 6.499195 3.616861 47 1 0 -2.259833 6.513982 3.627440 48 1 0 -1.377207 7.427810 2.397703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917567 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647888 4.234222 4.799681 0.000000 5 N 5.481948 3.871695 5.596523 2.847480 0.000000 6 N 5.976856 5.175458 6.190106 3.085404 1.352495 7 N 7.665592 5.320882 5.657971 4.505898 2.188579 8 N 2.551367 5.245454 7.415753 2.764502 4.375080 9 N 9.342046 12.661554 13.163551 9.005565 10.139531 10 C 7.254362 5.838165 6.175181 4.068835 2.084555 11 C 6.630396 4.015128 5.259211 3.819500 1.343580 12 C 4.117881 2.996521 5.825858 2.421322 1.449150 13 C 4.045193 2.869730 4.882091 1.407210 2.499279 14 C 2.847100 2.994432 5.875224 2.438831 3.849270 15 C 3.697784 3.804191 5.594950 2.960216 5.057033 16 C 1.734587 4.218122 7.165869 2.938792 4.277825 17 C 1.718397 6.332671 9.531583 4.986704 5.953437 18 C 2.540048 6.338186 8.789528 4.083501 5.354886 19 C 8.187440 11.551515 12.267393 7.977054 9.148205 20 C 3.984823 7.620116 9.490343 4.756825 6.053807 21 C 4.699705 8.700221 10.839981 6.072906 7.038396 22 C 6.072310 9.922788 11.637832 6.957309 7.940238 23 C 6.758220 10.190974 11.223811 6.761017 7.982484 24 C 6.291562 9.292052 9.927152 5.610079 7.129416 25 C 4.977357 7.977246 8.988979 4.476279 6.115838 26 C 5.273540 2.370014 3.620750 2.360542 3.013028 27 C 6.427559 3.618475 2.346085 2.654380 3.657319 28 C 7.590258 4.070346 1.346305 4.037219 4.668895 29 C 7.835848 3.614009 2.350033 4.948379 5.139667 30 C 6.923879 2.343800 3.605848 4.797115 4.700958 31 C 5.610520 1.356969 4.059853 3.683378 3.672784 32 H 8.042570 6.912374 6.818173 4.792368 3.126616 33 H 6.810669 3.414265 5.070653 4.312052 2.133346 34 H 4.119041 4.772523 5.744945 0.977272 3.239240 35 H 2.847489 2.278000 6.220680 3.355037 4.117417 36 H 2.453657 7.245874 10.610177 6.049575 6.881734 37 H 4.423413 8.706333 11.364060 6.572982 7.289820 38 H 6.768949 10.780681 12.683519 7.976628 8.785370 39 H 7.115229 9.734312 9.769788 5.797405 7.454778 40 H 4.919296 7.364922 7.984449 3.632066 5.624365 41 H 6.569824 4.507258 2.584587 2.261003 3.778043 42 H 8.867453 4.502992 2.590841 5.991345 6.107012 43 H 7.360076 2.554592 4.506142 5.763560 5.427189 44 H 4.183901 2.295703 6.144188 3.359258 2.073760 45 H 3.538204 3.824544 6.766967 2.722164 2.044086 46 H 4.193712 4.642475 5.468671 2.622913 5.180897 47 H 3.433617 4.388282 6.570021 3.939665 5.961083 48 H 4.592869 3.472167 4.882120 3.366738 5.264976 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445448 6.432299 0.000000 9 N 9.148967 11.236797 7.628258 0.000000 10 C 1.317531 1.358383 5.738704 9.920618 0.000000 11 C 2.200636 1.319478 5.665626 11.311625 2.087733 12 C 2.439811 3.603078 3.364709 10.017484 3.477164 13 C 3.301365 4.419058 2.967199 10.000022 4.296937 14 C 4.615414 5.900612 2.476452 10.045428 5.733860 15 C 5.743485 6.938289 3.180587 10.374794 6.788617 16 C 4.729367 6.442422 1.300655 8.885593 5.999043 17 C 6.068456 8.067877 2.302816 7.749419 7.380606 18 C 5.263816 7.382202 1.381663 6.857086 6.566954 19 C 8.224575 10.370147 6.488164 1.157399 9.081542 20 C 5.637255 7.870897 2.467399 5.383595 6.858450 21 C 6.540850 8.785814 3.729556 4.825826 7.716674 22 C 7.254964 9.500017 4.874470 3.505099 8.323139 23 C 7.173986 9.384095 5.086556 2.591376 8.151151 24 C 6.357965 8.530734 4.254260 3.505678 7.339416 25 C 5.537122 7.735434 2.876108 4.827062 6.652173 26 C 4.023308 4.375623 4.426854 11.337588 4.658111 27 C 4.395848 4.489836 5.188401 11.515019 4.783778 28 C 5.476598 5.062895 6.534338 12.830381 5.627653 29 C 6.166628 5.514145 7.205118 13.913653 6.297637 30 C 5.907851 5.417552 6.682014 13.776849 6.202403 31 C 4.903348 4.866207 5.356597 12.553529 5.430337 32 H 2.098287 2.150987 6.361095 9.624439 1.081058 33 H 3.229561 2.145915 6.159649 12.257480 3.146781 34 H 3.249713 5.038625 1.920255 8.151128 4.392321 35 H 5.092182 6.131804 3.316642 10.936986 6.147896 36 H 6.943323 8.962429 3.345265 7.701447 8.239945 37 H 6.911535 9.106866 4.065527 5.629609 8.110464 38 H 8.082572 10.305759 5.830638 3.487252 9.117834 39 H 6.613477 8.677623 4.894414 3.488349 7.476061 40 H 5.131518 7.227789 2.532282 5.640029 6.225391 41 H 4.191318 4.563385 4.939787 10.716847 4.592944 42 H 7.112000 6.238060 8.277743 14.915936 7.120642 43 H 6.701278 6.082802 7.437761 14.683434 6.967502 44 H 3.265999 3.955290 4.073827 10.944667 4.121077 45 H 2.527109 4.182701 2.756230 9.189179 3.751155 46 H 5.641187 6.969263 3.005554 9.657313 6.671620 47 H 6.641801 7.926106 3.474314 10.554142 7.748229 48 H 6.090588 6.952400 4.187109 11.338891 6.994826 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390899 1.551717 0.000000 14 C 4.799092 2.544447 1.563226 0.000000 15 C 5.897738 3.918832 2.562542 1.535151 0.000000 16 C 5.462598 2.976844 2.526402 1.506936 2.481674 17 C 7.239169 4.809173 4.825293 3.916772 4.665031 18 C 6.686326 4.391016 4.275044 3.672864 4.350983 19 C 10.358213 8.947764 8.922496 8.919797 9.277942 20 C 7.391532 5.362235 5.284937 4.937169 5.489377 21 C 8.368402 6.395500 6.522018 6.142992 6.775341 22 C 9.240786 7.469386 7.586151 7.340210 7.892893 23 C 9.242085 7.658060 7.620211 7.538625 7.942913 24 C 8.367374 6.821663 6.596235 6.599922 6.886168 25 C 7.399706 5.630686 5.345122 5.240331 5.575311 26 C 3.313112 2.515593 1.525463 2.537325 2.998018 27 C 3.738609 3.583923 2.536354 3.621036 3.662675 28 C 4.396258 4.719031 3.806062 4.763664 4.651953 29 C 4.696316 5.076519 4.348396 5.118542 5.091927 30 C 4.359225 4.386265 3.844258 4.417089 4.634285 31 C 3.669142 3.103767 2.557283 3.122678 3.614987 32 H 3.131435 4.463971 5.221953 6.637853 7.638958 33 H 1.080375 2.860665 3.597877 4.874964 5.922393 34 H 4.401361 2.663894 1.930569 2.482079 3.077282 35 H 4.910092 2.738189 2.163838 1.091726 2.153322 36 H 8.162088 5.770317 5.884827 4.952559 5.661548 37 H 8.608991 6.547734 6.810688 6.305307 7.047601 38 H 10.072670 8.327367 8.545177 8.269046 8.869980 39 H 8.617304 7.278175 6.938178 7.076302 7.229263 40 H 6.859456 5.149591 4.633937 4.619267 4.804852 41 H 4.034318 3.830416 2.733403 3.865113 3.816600 42 H 5.526353 6.123469 5.431204 6.168421 6.054745 43 H 4.999823 5.062608 4.689741 5.088638 5.345058 44 H 2.720407 1.089663 2.184898 2.813168 4.225211 45 H 3.297673 1.089281 2.176740 2.737671 4.183384 46 H 6.079516 4.222577 2.784016 2.169331 1.091277 47 H 6.848217 4.710780 3.511999 2.171237 1.091848 48 H 5.883981 4.244497 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737623 6.605468 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717581 3.027144 2.500937 3.716518 1.399110 22 C 5.973068 4.402210 3.771734 2.451991 2.418992 23 C 6.320154 5.196351 4.265721 1.433977 2.792219 24 C 5.542388 4.933606 3.763194 2.452139 2.418940 25 C 4.161015 3.753901 2.487155 3.717392 1.398328 26 C 3.869693 6.254457 5.761966 10.288616 6.767450 27 C 4.877324 7.243322 6.561832 10.530621 7.377984 28 C 6.126864 8.530676 7.910496 11.866274 8.755307 29 C 6.576015 8.989327 8.553996 12.910305 9.549341 30 C 5.870133 8.219038 7.962920 12.723018 9.093147 31 C 4.531433 6.861590 6.611901 11.479363 7.764591 32 H 6.785376 7.984074 7.082185 8.879640 7.163116 33 H 5.739890 7.647422 7.230507 11.273929 8.085399 34 H 2.440859 4.190202 3.175598 7.094739 3.780947 35 H 2.120346 4.267092 4.331986 9.797987 5.703130 36 H 3.489498 1.079292 2.205135 6.597055 2.932770 37 H 4.820249 2.742033 2.723899 4.581618 2.158303 38 H 6.858819 5.066165 4.644152 2.672938 3.401457 39 H 6.184473 5.870679 4.631904 2.673275 3.401496 40 H 3.784516 4.022157 2.686835 4.590174 2.148067 41 H 4.899784 7.145642 6.290699 9.775359 6.920515 42 H 7.639176 10.054599 9.629526 13.928279 10.619145 43 H 6.510895 8.775352 8.659503 13.611560 9.864694 44 H 3.387656 5.160739 5.010500 9.858930 6.122983 45 H 2.569508 3.956061 3.547169 8.105944 4.479169 46 H 2.769338 4.791523 4.198241 8.597412 5.102220 47 H 2.685142 4.464755 4.392183 9.447913 5.588113 48 H 3.436932 5.698759 5.407222 10.257799 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421947 1.397425 0.000000 25 C 2.410198 2.784513 2.405881 1.384470 0.000000 26 C 8.031940 9.070966 9.025997 7.925369 6.718696 27 C 8.702539 9.609488 9.366231 8.152166 7.069789 28 C 10.082643 10.990908 10.725159 9.490147 8.430820 29 C 10.839183 11.846402 11.706895 10.527268 9.387414 30 C 10.316663 11.422782 11.445320 10.360634 9.133106 31 C 8.963132 10.092020 10.174026 9.140590 7.882423 32 H 7.931313 8.369800 8.092863 7.334850 6.839141 33 H 9.088247 10.046335 10.106799 9.216410 8.167938 34 H 5.105342 5.995999 5.839456 4.726914 3.539269 35 H 6.797056 8.065466 8.393867 7.543033 6.170821 36 H 2.929224 4.246288 5.260326 5.271265 4.275220 37 H 1.083876 2.131768 3.383450 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403496 3.868129 39 H 3.868039 3.403649 2.154312 1.083766 2.145891 40 H 3.390844 3.867315 3.388198 2.140590 1.082823 41 H 8.263985 9.056689 8.681821 7.414847 6.433367 42 H 11.915900 12.912383 12.744496 11.544443 10.426039 43 H 11.040902 12.199104 12.305218 11.267213 10.007196 44 H 7.076927 8.229135 8.540056 7.771996 6.543490 45 H 5.409962 6.503159 6.798020 6.086250 4.904890 46 H 6.455330 7.445024 7.325357 6.172320 4.940667 47 H 6.782548 7.941416 8.097210 7.135639 5.821601 48 H 7.837356 8.942432 8.944971 7.838041 6.554899 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626628 5.613867 6.430956 7.190882 7.201799 33 H 3.165204 3.688005 4.092658 4.082464 3.605944 34 H 3.200441 3.617294 4.999642 5.880573 5.636136 35 H 2.762625 4.037352 4.989103 5.046187 4.094158 36 H 7.308998 8.318973 9.601098 10.029732 9.215618 37 H 8.331632 9.142703 10.508565 11.151184 10.504510 38 H 10.046269 10.630540 12.013708 12.839167 12.369063 39 H 8.149340 8.192190 9.477648 10.607345 10.582089 40 H 5.905070 6.139524 7.478507 8.484797 8.322931 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375448 2.163437 1.083323 44 H 2.739794 3.987830 4.920182 4.975283 4.040012 45 H 3.460993 4.488566 5.708035 6.129144 5.423378 46 H 3.319645 3.649082 4.727906 5.433660 5.217472 47 H 4.007903 4.724303 5.633941 5.957156 5.405168 48 H 2.671985 3.194756 3.927420 4.236653 3.850510 31 32 33 34 35 31 C 0.000000 32 H 6.467253 0.000000 33 H 3.108959 4.161364 0.000000 34 H 4.434619 5.022913 4.980554 0.000000 35 H 2.827858 7.126653 4.780454 3.484035 0.000000 36 H 7.860844 8.794934 8.574634 5.230839 5.211449 37 H 9.129079 8.392471 9.261808 5.633145 6.806459 38 H 11.022879 9.122507 10.880950 7.018214 8.931573 39 H 9.437843 7.381357 9.492957 5.012895 8.081816 40 H 7.130809 6.478555 7.590185 2.756911 5.632910 41 H 3.363411 5.279521 4.251015 3.182696 4.521243 42 H 3.383811 7.969309 4.846813 6.933347 6.052370 43 H 2.132492 7.987614 4.103462 6.554138 4.562656 44 H 2.799887 5.158749 2.678211 3.644675 2.561444 45 H 4.098893 4.602187 3.784169 2.559224 3.028731 46 H 4.242274 7.414807 6.258657 2.653995 3.060111 47 H 4.428919 8.595975 6.840333 3.882245 2.514208 48 H 3.069603 7.888021 5.750218 3.754959 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316976 0.000000 38 H 4.708595 2.455995 0.000000 39 H 6.282684 4.951682 4.298159 0.000000 40 H 4.744362 4.292281 4.950941 2.470237 0.000000 41 H 8.221592 8.815421 10.100102 7.352239 5.457136 42 H 11.091001 12.233441 13.910336 11.583517 9.503168 43 H 9.723066 11.144930 13.113510 11.541504 9.239406 44 H 6.056403 7.087510 9.033007 8.286842 6.107750 45 H 4.864533 5.513189 7.319023 6.656106 4.598625 46 H 5.799081 6.885525 8.469001 6.399587 4.061903 47 H 5.351722 6.962978 8.869541 7.555336 5.164375 48 H 6.691921 8.110881 9.929662 8.105700 5.719909 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478592 5.974385 4.513720 0.000000 45 H 4.571401 7.186902 6.069416 1.770147 0.000000 46 H 3.490846 6.387392 6.050845 4.763308 4.411462 47 H 4.893555 6.870283 5.983381 4.909279 4.829055 48 H 3.557915 5.131728 4.545112 4.417889 4.744958 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724517 0.0654870 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4532853710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000005 -0.000012 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3284 3004. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 4 cycles NFock= 4 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 0.000000104 0.000000657 0.000000225 2 9 0.000000294 0.000001108 0.000000646 3 9 -0.000000445 0.000000453 -0.000000007 4 8 -0.000000121 0.000000101 -0.000000085 5 7 0.000000683 -0.000000250 0.000000495 6 7 0.000000609 -0.000000579 0.000000167 7 7 0.000001102 -0.000000658 0.000000400 8 7 -0.000000031 -0.000000062 -0.000000151 9 7 -0.000000481 -0.000002114 -0.000001124 10 6 0.000000934 -0.000000549 0.000000337 11 6 0.000000879 -0.000000087 0.000000494 12 6 0.000000517 0.000000375 0.000000389 13 6 0.000000078 0.000000244 0.000000223 14 6 -0.000000099 0.000000653 0.000000142 15 6 -0.000000646 0.000000782 -0.000000105 16 6 -0.000000489 0.000000525 0.000000149 17 6 -0.000000096 0.000000267 0.000000169 18 6 -0.000000211 -0.000000038 -0.000000239 19 6 -0.000000435 -0.000001721 -0.000000981 20 6 -0.000000246 -0.000000529 -0.000000328 21 6 -0.000000103 -0.000000653 -0.000000246 22 6 -0.000000246 -0.000001045 -0.000000524 23 6 -0.000000313 -0.000001361 -0.000000735 24 6 -0.000000515 -0.000001154 -0.000000849 25 6 -0.000000368 -0.000000813 -0.000000579 26 6 0.000000134 0.000000521 0.000000172 27 6 -0.000000238 0.000000366 0.000000123 28 6 -0.000000078 0.000000554 -0.000000052 29 6 -0.000000012 0.000000966 0.000000410 30 6 0.000000097 0.000001125 0.000000575 31 6 0.000000172 0.000000905 0.000000366 32 1 0.000000977 -0.000001132 0.000000216 33 1 0.000000958 0.000000201 0.000000660 34 1 -0.000000194 -0.000000150 -0.000000146 35 1 -0.000000004 0.000000906 0.000000345 36 1 -0.000000054 0.000000217 0.000000075 37 1 0.000000059 -0.000000478 -0.000000162 38 1 -0.000000072 -0.000001210 -0.000000505 39 1 -0.000000631 -0.000001369 -0.000000953 40 1 -0.000000517 -0.000000630 -0.000000594 41 1 -0.000000290 0.000000114 -0.000000115 42 1 -0.000000040 0.000001104 0.000000389 43 1 0.000000269 0.000001418 0.000000719 44 1 0.000000654 0.000000433 0.000000672 45 1 0.000000545 -0.000000037 0.000000285 46 1 -0.000000746 0.000000572 -0.000000260 47 1 -0.000000723 0.000001050 -0.000000072 48 1 -0.000000619 0.000001005 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002114 RMS 0.000000616 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 0.000000054 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 98 121 DE= 1.32D-11 DEPred=-5.73D-11 R=-2.30D-01 Trust test=-2.30D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00218 0.00292 0.00410 0.00484 0.00585 Eigenvalues --- 0.00870 0.01045 0.01323 0.01603 0.01669 Eigenvalues --- 0.01841 0.01966 0.02124 0.02132 0.02141 Eigenvalues --- 0.02178 0.02192 0.02223 0.02233 0.02238 Eigenvalues --- 0.02239 0.02248 0.02265 0.02272 0.02285 Eigenvalues --- 0.02293 0.02309 0.02328 0.02377 0.02523 Eigenvalues --- 0.02555 0.02906 0.03265 0.03567 0.04406 Eigenvalues --- 0.04789 0.05086 0.05256 0.05531 0.05577 Eigenvalues --- 0.05694 0.05994 0.06715 0.07049 0.07361 Eigenvalues --- 0.08028 0.08533 0.08581 0.09648 0.12858 Eigenvalues --- 0.15056 0.15674 0.15837 0.15960 0.15990 Eigenvalues --- 0.15998 0.16001 0.16004 0.16010 0.16018 Eigenvalues --- 0.16034 0.16127 0.16404 0.17322 0.17712 Eigenvalues --- 0.19018 0.19644 0.21597 0.22012 0.22136 Eigenvalues --- 0.22716 0.23069 0.23318 0.23591 0.23877 Eigenvalues --- 0.24126 0.24624 0.24965 0.24972 0.25012 Eigenvalues --- 0.25226 0.25708 0.25802 0.26109 0.27191 Eigenvalues --- 0.28508 0.29456 0.29961 0.30387 0.31993 Eigenvalues --- 0.32943 0.33344 0.34293 0.34633 0.34689 Eigenvalues --- 0.34720 0.35029 0.35076 0.35303 0.35520 Eigenvalues --- 0.35548 0.35581 0.35602 0.35635 0.35732 Eigenvalues --- 0.35946 0.36058 0.36094 0.36382 0.37086 Eigenvalues --- 0.38303 0.40819 0.41773 0.42737 0.43151 Eigenvalues --- 0.43604 0.44247 0.45938 0.46137 0.46749 Eigenvalues --- 0.47274 0.47354 0.47603 0.47766 0.48413 Eigenvalues --- 0.48702 0.48800 0.50864 0.52027 0.52118 Eigenvalues --- 0.52923 0.53881 0.55515 0.58430 0.60714 Eigenvalues --- 0.64348 0.67120 1.31129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-6.41842846D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18454910D-03 Quartic linear search produced a step of -0.65954. Iteration 1 RMS(Cart)= 0.00002092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 -0.00000 0.00000 3.24730 R3 2.56430 0.00000 -0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 -0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 -0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 -0.00000 0.00000 1.84678 R7 2.55584 -0.00000 -0.00000 0.00000 -0.00000 2.55584 R8 2.53900 0.00000 -0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 -0.00000 0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 0.00000 -0.00000 2.61096 R15 2.18717 0.00000 -0.00000 0.00000 0.00000 2.18717 R16 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 -0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 -0.00000 0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 -0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 -0.00000 0.00000 -0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 0.00000 0.00000 -0.00000 0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 -0.00000 -0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 0.00000 0.00000 -0.00000 0.00000 1.56249 A2 1.86281 -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 0.000021 0.000004 NO Predicted change in Energy=-1.072039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978056 7.926407 6.673584 2 9 0 -1.989421 10.819168 2.821710 3 9 0 2.367561 9.376289 -0.054900 4 8 0 1.084481 8.418446 4.469831 5 7 0 1.125875 11.197401 5.089313 6 7 0 2.143088 10.918405 5.935884 7 7 0 2.702453 12.622671 4.566933 8 7 0 -0.492323 7.381530 6.489974 9 7 0 3.769277 4.254751 11.990186 10 6 0 3.060289 11.796345 5.583961 11 6 0 1.480576 12.212766 4.284064 12 6 0 -0.101835 10.427946 5.115858 13 6 0 -0.055096 9.191360 4.179643 14 6 0 -1.351173 8.339218 4.373841 15 6 0 -1.368876 7.117869 3.443958 16 6 0 -1.478314 7.879551 5.803316 17 6 0 -2.193846 7.228686 8.034132 18 6 0 -0.874523 7.012763 7.765484 19 6 0 2.985387 4.722565 11.278680 20 6 0 0.121031 6.429871 8.682279 21 6 0 -0.114491 6.371358 10.060181 22 6 0 0.818186 5.810054 10.914167 23 6 0 2.013895 5.301917 10.397292 24 6 0 2.264456 5.362003 9.023827 25 6 0 1.322530 5.922483 8.178018 26 6 0 0.069749 9.649396 2.729934 27 6 0 1.178914 9.295022 1.966147 28 6 0 1.283328 9.734479 0.658314 29 6 0 0.320482 10.524943 0.057865 30 6 0 -0.791315 10.885726 0.808377 31 6 0 -0.893048 10.445745 2.114684 32 1 0 4.018735 11.847697 6.081385 33 1 0 0.825755 12.617987 3.526295 34 1 0 0.912955 7.973629 5.322930 35 1 0 -2.207706 8.974695 4.140632 36 1 0 -2.744112 7.002896 8.934741 37 1 0 -1.027607 6.782092 10.475277 38 1 0 0.628825 5.770797 11.980411 39 1 0 3.191764 4.967868 8.624696 40 1 0 1.511329 5.963714 7.112579 41 1 0 1.953973 8.677622 2.398853 42 1 0 0.440825 10.847489 -0.969074 43 1 0 -1.579822 11.502661 0.394571 44 1 0 -0.929713 11.081086 4.841286 45 1 0 -0.240093 10.104669 6.146833 46 1 0 -0.486699 6.499199 3.616866 47 1 0 -2.259815 6.513970 3.627443 48 1 0 -1.377195 7.427802 2.397703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917560 0.000000 3 F 8.714946 5.416648 0.000000 4 O 4.647885 4.234222 4.799682 0.000000 5 N 5.481930 3.871711 5.596531 2.847466 0.000000 6 N 5.976819 5.175475 6.190153 3.085410 1.352495 7 N 7.665576 5.320912 5.657958 4.505860 2.188579 8 N 2.551367 5.245457 7.415752 2.764504 4.375075 9 N 9.342045 12.661560 13.163550 9.005567 10.139526 10 C 7.254330 5.838190 6.175216 4.068821 2.084555 11 C 6.630390 4.015155 5.259178 3.819459 1.343580 12 C 4.117870 2.996522 5.825859 2.421319 1.449150 13 C 4.045188 2.869730 4.882091 1.407210 2.499278 14 C 2.847101 2.994432 5.875223 2.438831 3.849269 15 C 3.697794 3.804194 5.594947 2.960216 5.057031 16 C 1.734587 4.218121 7.165868 2.938793 4.277817 17 C 1.718397 6.332668 9.531582 4.986702 5.953418 18 C 2.540047 6.338187 8.789526 4.083500 5.354874 19 C 8.187440 11.551520 12.267391 7.977055 9.148199 20 C 3.984823 7.620118 9.490341 4.756826 6.053797 21 C 4.699704 8.700220 10.839975 6.072901 7.038375 22 C 6.072310 9.922789 11.637827 6.957305 7.940220 23 C 6.758219 10.190978 11.223809 6.761018 7.982477 24 C 6.291561 9.292060 9.927155 5.610086 7.129420 25 C 4.977356 7.977253 8.988982 4.476288 6.115842 26 C 5.273536 2.370014 3.620750 2.360543 3.013037 27 C 6.427556 3.618475 2.346085 2.654381 3.657325 28 C 7.590256 4.070346 1.346305 4.037219 4.668906 29 C 7.835846 3.614009 2.350033 4.948380 5.139682 30 C 6.923876 2.343800 3.605848 4.797116 4.700976 31 C 5.610516 1.356969 4.059853 3.683378 3.672799 32 H 8.042530 6.912400 6.818227 4.792360 3.126616 33 H 6.810677 3.414293 5.070575 4.312000 2.133346 34 H 4.119037 4.772523 5.744944 0.977273 3.239231 35 H 2.847489 2.278000 6.220678 3.355037 4.117423 36 H 2.453657 7.245870 10.610176 6.049573 6.881713 37 H 4.423412 8.706328 11.364051 6.572972 7.289790 38 H 6.768948 10.780680 12.683512 7.976621 8.785346 39 H 7.115228 9.734323 9.769794 5.797417 7.454791 40 H 4.919295 7.364933 7.984457 3.632083 5.624380 41 H 6.569822 4.507258 2.584588 2.261003 3.778042 42 H 8.867451 4.502993 2.590840 5.991345 6.107028 43 H 7.360072 2.554592 4.506142 5.763561 5.427208 44 H 4.183901 2.295706 6.144183 3.359257 2.073762 45 H 3.538182 3.824539 6.766970 2.722165 2.044084 46 H 4.193723 4.642476 5.468666 2.622911 5.180887 47 H 3.433632 4.388286 6.570017 3.939665 5.961081 48 H 4.592878 3.472170 4.882116 3.366740 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445435 6.432281 0.000000 9 N 9.148953 11.236764 7.628257 0.000000 10 C 1.317531 1.358383 5.738685 9.920586 0.000000 11 C 2.200636 1.319478 5.665616 11.311607 2.087733 12 C 2.439810 3.603078 3.364718 10.017496 3.477163 13 C 3.301375 4.419045 2.967202 10.000026 4.296938 14 C 4.615413 5.900605 2.476451 10.045426 5.733857 15 C 5.743489 6.938274 3.180578 10.374781 6.788613 16 C 4.729350 6.442409 1.300655 8.885592 5.999025 17 C 6.068415 8.067855 2.302816 7.749418 7.380567 18 C 5.263787 7.382178 1.381663 6.857085 6.566921 19 C 8.224559 10.370114 6.488163 1.157399 9.081509 20 C 5.637228 7.870870 2.467399 5.383595 6.858415 21 C 6.540805 8.785776 3.729555 4.825826 7.716623 22 C 7.254924 9.499979 4.874469 3.505099 8.323089 23 C 7.173967 9.384063 5.086556 2.591376 8.151116 24 C 6.357966 8.530712 4.254260 3.505678 7.339400 25 C 5.537122 7.735415 2.876108 4.827062 6.652157 26 C 4.023336 4.375621 4.426855 11.337591 4.658131 27 C 4.395886 4.489823 5.188401 11.515019 4.783802 28 C 5.476642 5.062892 6.534337 12.830381 5.627688 29 C 6.166669 5.514159 7.205118 13.913654 6.297677 30 C 5.907885 5.417577 6.682015 13.776853 6.202441 31 C 4.903376 4.866227 5.356599 12.553534 5.430366 32 H 2.098286 2.150987 6.361071 9.624395 1.081058 33 H 3.229561 2.145914 6.159643 12.257467 3.146780 34 H 3.249715 5.038594 1.920255 8.151131 4.392305 35 H 5.092184 6.131812 3.316643 10.936987 6.147900 36 H 6.943276 8.962404 3.345266 7.701446 8.239900 37 H 6.911475 9.106824 4.065525 5.629609 8.110401 38 H 8.082522 10.305715 5.830637 3.487252 9.117775 39 H 6.613496 8.677608 4.894415 3.488349 7.476059 40 H 5.131539 7.227779 2.532284 5.640029 6.225394 41 H 4.191355 4.563354 4.939786 10.716846 4.592960 42 H 7.112044 6.238077 8.277743 14.915937 7.120687 43 H 6.701310 6.082838 7.437763 14.683438 6.967542 44 H 3.265994 3.955299 4.073843 10.944685 4.121078 45 H 2.527097 4.182702 2.756238 9.189198 3.751149 46 H 5.641188 6.969235 3.005544 9.657296 6.671607 47 H 6.641799 7.926095 3.474302 10.554122 7.748223 48 H 6.090601 6.952392 4.187102 11.338878 6.994832 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390882 1.551717 0.000000 14 C 4.799087 2.544448 1.563226 0.000000 15 C 5.897723 3.918833 2.562542 1.535152 0.000000 16 C 5.462591 2.976845 2.526402 1.506936 2.481674 17 C 7.239159 4.809167 4.825290 3.916772 4.665035 18 C 6.686315 4.391018 4.275045 3.672863 4.350979 19 C 10.358196 8.947776 8.922500 8.919795 9.277929 20 C 7.391518 5.362241 5.284939 4.937168 5.489369 21 C 8.368382 6.395498 6.522015 6.142989 6.775336 22 C 9.240765 7.469388 7.586150 7.340208 7.892885 23 C 9.242068 7.658070 7.620214 7.538623 7.942901 24 C 8.367364 6.821681 6.596243 6.599921 6.886154 25 C 7.399697 5.630705 5.345130 5.240330 5.575297 26 C 3.313098 2.515594 1.525463 2.537324 2.998017 27 C 3.738579 3.583925 2.536354 3.621035 3.662671 28 C 4.396234 4.719032 3.806062 4.763663 4.651951 29 C 4.696310 5.076520 4.348396 5.118542 5.091926 30 C 4.359234 4.386267 3.844259 4.417089 4.634286 31 C 3.669150 3.103768 2.557283 3.122679 3.614988 32 H 3.131435 4.463970 5.221957 6.637849 7.638956 33 H 1.080374 2.860667 3.597851 4.874957 5.922372 34 H 4.401332 2.663897 1.930569 2.482075 3.077274 35 H 4.910101 2.738192 2.163838 1.091726 2.153322 36 H 8.162079 5.770309 5.884823 4.952560 5.661554 37 H 8.608967 6.547723 6.810680 6.305304 7.047600 38 H 10.072646 8.327364 8.545173 8.269044 8.869974 39 H 8.617296 7.278200 6.938190 7.076302 7.229246 40 H 6.859453 5.149617 4.633951 4.619266 4.804835 41 H 4.034274 3.830416 2.733403 3.865110 3.816595 42 H 5.526348 6.123470 5.431204 6.168421 6.054745 43 H 4.999844 5.062609 4.689741 5.088639 5.345060 44 H 2.720421 1.089663 2.184901 2.813179 4.225220 45 H 3.297678 1.089281 2.176739 2.737666 4.183379 46 H 6.079488 4.222576 2.784014 2.169331 1.091277 47 H 6.848208 4.710782 3.511998 2.171237 1.091848 48 H 5.883969 4.244499 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737623 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717580 3.027144 2.500937 3.716518 1.399110 22 C 5.973067 4.402210 3.771734 2.451991 2.418992 23 C 6.320154 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933605 3.763194 2.452139 2.418940 25 C 4.161016 3.753900 2.487154 3.717392 1.398328 26 C 3.869693 6.254455 5.761966 10.288619 6.767451 27 C 4.877323 7.243321 6.561831 10.530621 7.377984 28 C 6.126864 8.530675 7.910495 11.866274 8.755306 29 C 6.576014 8.989326 8.553995 12.910306 9.549341 30 C 5.870133 8.219036 7.962920 12.723021 9.093149 31 C 4.531433 6.861588 6.611902 11.479367 7.764593 32 H 6.785355 7.984024 7.082143 8.879594 7.163071 33 H 5.739889 7.647427 7.230505 11.273916 8.085394 34 H 2.440858 4.190199 3.175596 7.094741 3.780947 35 H 2.120347 4.267093 4.331986 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820247 2.742034 2.723898 4.581619 2.158303 38 H 6.858818 5.066166 4.644152 2.672938 3.401457 39 H 6.184474 5.870678 4.631904 2.673275 3.401496 40 H 3.784517 4.022156 2.686835 4.590174 2.148067 41 H 4.899783 7.145640 6.290697 9.775358 6.920513 42 H 7.639175 10.054597 9.629525 13.928279 10.619144 43 H 6.510895 8.775351 8.659503 13.611564 9.864695 44 H 3.387667 5.160744 5.010512 9.858948 6.122997 45 H 2.569502 3.956049 3.547170 8.105962 4.479178 46 H 2.769338 4.791528 4.198237 8.597396 5.102211 47 H 2.685141 4.464760 4.392176 9.447894 5.588101 48 H 3.436932 5.698762 5.407218 10.257787 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410198 2.784513 2.405881 1.384470 0.000000 26 C 8.031937 9.070964 9.025999 7.925375 6.718703 27 C 8.702534 9.609485 9.366231 8.152171 7.069794 28 C 10.082638 10.990905 10.725159 9.490151 8.430824 29 C 10.839179 11.846399 11.706895 10.527272 9.387418 30 C 10.316661 11.422781 11.445323 10.360640 9.133111 31 C 8.963130 10.092019 10.174029 9.140597 7.882430 32 H 7.931246 8.369733 8.092816 7.334827 6.839119 33 H 9.088240 10.046326 10.106788 9.216400 8.167930 34 H 5.105337 5.995996 5.839458 4.726921 3.539277 35 H 6.797056 8.065466 8.393867 7.543035 6.170822 36 H 2.929225 4.246288 5.260325 5.271263 4.275218 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868039 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263979 9.056684 8.681820 7.414851 6.433371 42 H 11.915896 12.912380 12.744496 11.544447 10.426043 43 H 11.040901 12.199103 12.305221 11.267219 10.007202 44 H 7.076934 8.229145 8.540072 7.772019 6.543513 45 H 5.409961 6.503164 6.798036 6.086275 4.904914 46 H 6.455323 7.445015 7.325342 6.172301 4.940650 47 H 6.782542 7.941406 8.097193 7.135616 5.821579 48 H 7.837351 8.942425 8.944960 7.838027 6.554887 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626654 5.613904 6.431006 7.190935 7.201845 33 H 3.165164 3.687937 4.092591 4.082418 3.605928 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762624 4.037350 4.989100 5.046185 4.094157 36 H 7.308995 8.318971 9.601097 10.029730 9.215616 37 H 8.331624 9.142694 10.508557 11.151177 10.504504 38 H 10.046264 10.630534 12.013702 12.839162 12.369060 39 H 8.149350 8.192198 9.477656 10.607353 10.582098 40 H 5.905081 6.139534 7.478515 8.484805 8.322940 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739793 3.987826 4.920178 4.975279 4.040009 45 H 3.460993 4.488569 5.708037 6.129144 5.423376 46 H 3.319642 3.649078 4.727902 5.433658 5.217472 47 H 4.007903 4.724300 5.633938 5.957157 5.405171 48 H 2.671985 3.194753 3.927418 4.236653 3.850513 31 32 33 34 35 31 C 0.000000 32 H 6.467287 0.000000 33 H 3.108949 4.161364 0.000000 34 H 4.434619 5.022900 4.980518 0.000000 35 H 2.827857 7.126656 4.780467 3.484033 0.000000 36 H 7.860841 8.794875 8.574642 5.230836 5.211450 37 H 9.129073 8.392390 9.261802 5.633136 6.806458 38 H 11.022876 9.122429 10.880941 7.018209 8.931574 39 H 9.437854 7.381352 9.492946 5.012906 8.081817 40 H 7.130819 6.478557 7.590177 2.756928 5.632912 41 H 3.363411 5.279551 4.250938 3.182695 4.521240 42 H 3.383811 7.969368 4.846769 6.933346 6.052368 43 H 2.132492 7.987662 4.103467 6.554138 4.562655 44 H 2.799886 5.158748 2.678233 3.644681 2.561457 45 H 4.098891 4.602178 3.784180 2.559232 3.028726 46 H 4.242274 7.414797 6.258618 2.653983 3.060111 47 H 4.428921 8.595968 6.840321 3.882235 2.514209 48 H 3.069605 7.888031 5.750193 3.754952 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316980 0.000000 38 H 4.708596 2.455995 0.000000 39 H 6.282682 4.951682 4.298159 0.000000 40 H 4.744360 4.292282 4.950941 2.470237 0.000000 41 H 8.221590 8.815411 10.100094 7.352246 5.457146 42 H 11.090999 12.233434 13.910330 11.583524 9.503175 43 H 9.723064 11.144925 13.113508 11.541513 9.239415 44 H 6.056406 7.087510 9.033013 8.286870 6.107779 45 H 4.864518 5.513177 7.319023 6.656138 4.598658 46 H 5.799088 6.885522 8.468994 6.399565 4.061880 47 H 5.351729 6.962978 8.869534 7.555309 5.164347 48 H 6.691926 8.110879 9.929656 8.105684 5.719894 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478589 5.974380 4.513717 0.000000 45 H 4.571404 7.186902 6.069413 1.770147 0.000000 46 H 3.490839 6.387391 6.050846 4.763314 4.411458 47 H 4.893549 6.870284 5.983385 4.909291 4.829050 48 H 3.557911 5.131729 4.545115 4.417898 4.744954 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299192 0.0724517 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4537607436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40162.chk" B after Tr= -0.000011 0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000010 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3321. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2852 2398. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000041 0.000000640 0.000000189 2 9 0.000000393 0.000001098 0.000000638 3 9 -0.000000366 0.000000423 -0.000000057 4 8 -0.000000173 -0.000000178 -0.000000067 5 7 0.000000844 -0.000000135 0.000000249 6 7 0.000000750 -0.000000732 0.000000035 7 7 0.000000964 -0.000000449 0.000000469 8 7 -0.000000180 0.000000111 -0.000000051 9 7 -0.000000575 -0.000002035 -0.000001223 10 6 0.000000934 -0.000000798 0.000000327 11 6 0.000000765 0.000000044 0.000000723 12 6 0.000000439 0.000000119 0.000000440 13 6 0.000000031 0.000000403 0.000000159 14 6 -0.000000204 0.000000612 0.000000112 15 6 -0.000000619 0.000000839 -0.000000061 16 6 -0.000000153 0.000000437 0.000000069 17 6 -0.000000091 0.000000292 0.000000084 18 6 -0.000000120 -0.000000107 -0.000000217 19 6 -0.000000147 -0.000001931 -0.000000679 20 6 -0.000000206 -0.000000518 -0.000000331 21 6 -0.000000138 -0.000000709 -0.000000373 22 6 -0.000000286 -0.000001009 -0.000000500 23 6 -0.000000425 -0.000001287 -0.000000861 24 6 -0.000000488 -0.000001171 -0.000000892 25 6 -0.000000466 -0.000000691 -0.000000553 26 6 0.000000078 0.000000539 0.000000284 27 6 -0.000000146 0.000000369 0.000000054 28 6 -0.000000161 0.000000567 0.000000117 29 6 -0.000000023 0.000000968 0.000000337 30 6 0.000000155 0.000001118 0.000000555 31 6 0.000000096 0.000000943 0.000000503 32 1 0.000001009 -0.000001112 0.000000194 33 1 0.000000920 0.000000216 0.000000713 34 1 -0.000000124 -0.000000077 -0.000000140 35 1 -0.000000021 0.000000977 0.000000353 36 1 -0.000000040 0.000000224 0.000000055 37 1 0.000000077 -0.000000508 -0.000000156 38 1 -0.000000045 -0.000001233 -0.000000480 39 1 -0.000000619 -0.000001367 -0.000000930 40 1 -0.000000531 -0.000000631 -0.000000576 41 1 -0.000000281 0.000000099 -0.000000152 42 1 -0.000000057 0.000001109 0.000000402 43 1 0.000000283 0.000001425 0.000000724 44 1 0.000000610 0.000000408 0.000000516 45 1 0.000000530 0.000000119 0.000000368 46 1 -0.000000767 0.000000543 -0.000000270 47 1 -0.000000761 0.000001030 -0.000000085 48 1 -0.000000623 0.000001008 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002035 RMS 0.000000617 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 0.000000056 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 98 122 DE= -4.55D-13 DEPred=-1.07D-11 R= 4.24D-02 Trust test= 4.24D-02 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00230 0.00287 0.00403 0.00505 0.00622 Eigenvalues --- 0.00876 0.01057 0.01320 0.01601 0.01670 Eigenvalues --- 0.01841 0.01966 0.02125 0.02132 0.02150 Eigenvalues --- 0.02178 0.02194 0.02223 0.02233 0.02238 Eigenvalues --- 0.02238 0.02246 0.02265 0.02272 0.02284 Eigenvalues --- 0.02292 0.02309 0.02334 0.02388 0.02524 Eigenvalues --- 0.02556 0.02884 0.03262 0.03569 0.04408 Eigenvalues --- 0.04783 0.05088 0.05244 0.05529 0.05577 Eigenvalues --- 0.05701 0.05993 0.06715 0.07045 0.07404 Eigenvalues --- 0.08019 0.08529 0.08555 0.09643 0.12892 Eigenvalues --- 0.15053 0.15654 0.15817 0.15960 0.15989 Eigenvalues --- 0.15998 0.16001 0.16004 0.16009 0.16018 Eigenvalues --- 0.16034 0.16123 0.16378 0.17300 0.17671 Eigenvalues --- 0.19031 0.19621 0.21595 0.22010 0.22084 Eigenvalues --- 0.22694 0.23064 0.23324 0.23571 0.23864 Eigenvalues --- 0.24128 0.24629 0.24965 0.24967 0.25016 Eigenvalues --- 0.25231 0.25695 0.25793 0.26030 0.27138 Eigenvalues --- 0.28476 0.29455 0.29963 0.30387 0.32022 Eigenvalues --- 0.32940 0.33344 0.34286 0.34633 0.34689 Eigenvalues --- 0.34719 0.35029 0.35072 0.35303 0.35521 Eigenvalues --- 0.35547 0.35582 0.35602 0.35637 0.35732 Eigenvalues --- 0.35946 0.36058 0.36098 0.36379 0.37091 Eigenvalues --- 0.38266 0.40832 0.41752 0.42745 0.43163 Eigenvalues --- 0.43612 0.44243 0.45939 0.46137 0.46749 Eigenvalues --- 0.47274 0.47352 0.47603 0.47762 0.48412 Eigenvalues --- 0.48707 0.48800 0.50853 0.52031 0.52106 Eigenvalues --- 0.52922 0.53889 0.55512 0.58498 0.60721 Eigenvalues --- 0.64362 0.67118 1.31104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-8.48139064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29639306D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 -0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 -0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 -0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 -0.00000 0.00000 -0.00000 -0.00000 2.25997 A6 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 -0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 -0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 0.00000 0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89735 -0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 -0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00017 D104 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D105 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D106 3.12677 0.00000 0.00000 0.00000 0.00000 3.12677 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D110 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 D111 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D112 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.714367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978054 7.926407 6.673583 2 9 0 -1.989407 10.819170 2.821717 3 9 0 2.367572 9.376285 -0.054894 4 8 0 1.084485 8.418432 4.469831 5 7 0 1.125874 11.197408 5.089301 6 7 0 2.143119 10.918404 5.935829 7 7 0 2.702407 12.622730 4.566921 8 7 0 -0.492321 7.381528 6.489977 9 7 0 3.769264 4.254733 11.990191 10 6 0 3.060292 11.796374 5.583907 11 6 0 1.480528 12.212810 4.284078 12 6 0 -0.101825 10.427935 5.115863 13 6 0 -0.055088 9.191353 4.179646 14 6 0 -1.351168 8.339214 4.373842 15 6 0 -1.368876 7.117866 3.443959 16 6 0 -1.478311 7.879549 5.803316 17 6 0 -2.193846 7.228686 8.034132 18 6 0 -0.874524 7.012761 7.765486 19 6 0 2.985376 4.722549 11.278685 20 6 0 0.121028 6.429867 8.682282 21 6 0 -0.114488 6.371370 10.060186 22 6 0 0.818187 5.810062 10.914172 23 6 0 2.013887 5.301905 10.397296 24 6 0 2.264442 5.361975 9.023829 25 6 0 1.322518 5.922460 8.178020 26 6 0 0.069758 9.649392 2.729939 27 6 0 1.178924 9.295017 1.966152 28 6 0 1.283339 9.734477 0.658320 29 6 0 0.320495 10.524942 0.057871 30 6 0 -0.791301 10.885726 0.808384 31 6 0 -0.893036 10.445744 2.114690 32 1 0 4.018753 11.847728 6.081301 33 1 0 0.825673 12.618045 3.526344 34 1 0 0.912960 7.973618 5.322932 35 1 0 -2.207699 8.974695 4.140633 36 1 0 -2.744113 7.002896 8.934741 37 1 0 -1.027596 6.782119 10.475282 38 1 0 0.628832 5.770818 11.980418 39 1 0 3.191743 4.967824 8.624697 40 1 0 1.511313 5.963679 7.112579 41 1 0 1.953981 8.677615 2.398857 42 1 0 0.440838 10.847489 -0.969067 43 1 0 -1.579806 11.502665 0.394578 44 1 0 -0.929714 11.081067 4.841302 45 1 0 -0.240065 10.104657 6.146841 46 1 0 -0.486704 6.499189 3.616869 47 1 0 -2.259820 6.513973 3.627438 48 1 0 -1.377188 7.427800 2.397704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917558 0.000000 3 F 8.714945 5.416648 0.000000 4 O 4.647885 4.234222 4.799680 0.000000 5 N 5.481936 3.871689 5.596521 2.847484 0.000000 6 N 5.976851 5.175453 6.190095 3.085404 1.352495 7 N 7.665579 5.320872 5.657976 4.505909 2.188579 8 N 2.551367 5.245454 7.415752 2.764503 4.375088 9 N 9.342046 12.661558 13.163552 9.005568 10.139553 10 C 7.254355 5.838157 6.175173 4.068842 2.084555 11 C 6.630380 4.015119 5.259220 3.819511 1.343579 12 C 4.117867 2.996521 5.825858 2.421321 1.449151 13 C 4.045188 2.869730 4.882090 1.407210 2.499280 14 C 2.847100 2.994432 5.875223 2.438831 3.849271 15 C 3.697792 3.804195 5.594951 2.960213 5.057034 16 C 1.734586 4.218119 7.165868 2.938792 4.277825 17 C 1.718397 6.332664 9.531582 4.986701 5.953429 18 C 2.540047 6.338183 8.789526 4.083499 5.354888 19 C 8.187440 11.551518 12.267394 7.977057 9.148225 20 C 3.984823 7.620114 9.490342 4.756825 6.053815 21 C 4.699705 8.700211 10.839971 6.072896 7.038383 22 C 6.072311 9.922780 11.637824 6.957301 7.940232 23 C 6.758219 10.190975 11.223811 6.761018 7.982502 24 C 6.291561 9.292061 9.927162 5.610091 7.129455 25 C 4.977355 7.977255 8.988989 4.476293 6.115876 26 C 5.273535 2.370014 3.620750 2.360542 3.013025 27 C 6.427556 3.618475 2.346085 2.654380 3.657317 28 C 7.590255 4.070346 1.346305 4.037218 4.668892 29 C 7.835844 3.614009 2.350033 4.948379 5.139662 30 C 6.923873 2.343800 3.605848 4.797115 4.700953 31 C 5.610513 1.356969 4.059853 3.683378 3.672779 32 H 8.042566 6.912366 6.818161 4.792373 3.126617 33 H 6.810648 3.414253 5.070673 4.312065 2.133345 34 H 4.119038 4.772523 5.744944 0.977272 3.239250 35 H 2.847488 2.277999 6.220678 3.355038 4.117419 36 H 2.453658 7.245867 10.610176 6.049572 6.881725 37 H 4.423415 8.706315 11.364043 6.572963 7.289788 38 H 6.768950 10.780669 12.683506 7.976615 8.785353 39 H 7.115227 9.734328 9.769805 5.797426 7.454835 40 H 4.919292 7.364939 7.984468 3.632095 5.624424 41 H 6.569823 4.507259 2.584587 2.261003 3.778043 42 H 8.867449 4.502992 2.590841 5.991345 6.107007 43 H 7.360069 2.554592 4.506142 5.763560 5.427183 44 H 4.183878 2.295705 6.144194 3.359258 2.073760 45 H 3.538193 3.824548 6.766965 2.722159 2.044086 46 H 4.193718 4.642480 5.468676 2.622912 5.180900 47 H 3.433632 4.388284 6.570020 3.939665 5.961084 48 H 4.592877 3.472174 4.882116 3.366733 5.264974 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445460 6.432311 0.000000 9 N 9.148998 11.236836 7.628258 0.000000 10 C 1.317530 1.358384 5.738718 9.920659 0.000000 11 C 2.200636 1.319478 5.665635 11.311653 2.087734 12 C 2.439811 3.603078 3.364710 10.017492 3.477165 13 C 3.301363 4.419061 2.967199 10.000026 4.296938 14 C 4.615416 5.900615 2.476451 10.045427 5.733864 15 C 5.743485 6.938293 3.180581 10.374782 6.788619 16 C 4.729371 6.442425 1.300655 8.885593 5.999048 17 C 6.068456 8.067871 2.302816 7.749419 7.380605 18 C 5.263825 7.382207 1.381662 6.857086 6.566963 19 C 8.224605 10.370183 6.488164 1.157399 9.081580 20 C 5.637271 7.870912 2.467399 5.383595 6.858469 21 C 6.540843 8.785804 3.729553 4.825827 7.716668 22 C 7.254964 9.500016 4.874468 3.505100 8.323142 23 C 7.174012 9.384125 5.086556 2.591377 8.151184 24 C 6.358015 8.530791 4.254262 3.505678 7.339477 25 C 5.537171 7.735486 2.876110 4.827062 6.652229 26 C 4.023301 4.375623 4.426853 11.337591 4.658106 27 C 4.395839 4.489841 5.188400 11.515021 4.783773 28 C 5.476587 5.062896 6.534337 12.830383 5.627645 29 C 6.166617 5.514141 7.205117 13.913655 6.297626 30 C 5.907841 5.417543 6.682013 13.776852 6.202392 31 C 4.903340 4.866201 5.356596 12.553532 5.430328 32 H 2.098287 2.150987 6.361112 9.624489 1.081058 33 H 3.229561 2.145915 6.159654 12.257505 3.146781 34 H 3.249723 5.038642 1.920255 8.151130 4.392335 35 H 5.092186 6.131804 3.316643 10.936988 6.147898 36 H 6.943321 8.962419 3.345265 7.701446 8.239941 37 H 6.911506 9.106831 4.065522 5.629610 8.110433 38 H 8.082558 10.305743 5.830635 3.487252 9.117821 39 H 6.613548 8.677706 4.894418 3.488349 7.476147 40 H 5.131591 7.227865 2.532287 5.640030 6.225473 41 H 4.191310 4.563395 4.939788 10.716848 4.592943 42 H 7.111989 6.238055 8.277742 14.915939 7.120631 43 H 6.701269 6.082791 7.437761 14.683437 6.967490 44 H 3.265999 3.955289 4.073823 10.944672 4.121077 45 H 2.527109 4.182700 2.756231 9.189183 3.751154 46 H 5.641188 6.969273 3.005545 9.657296 6.671625 47 H 6.641803 7.926110 3.474310 10.554130 7.748233 48 H 6.090583 6.952401 4.187103 11.338877 6.994823 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390903 1.551716 0.000000 14 C 4.799094 2.544447 1.563227 0.000000 15 C 5.897742 3.918832 2.562542 1.535151 0.000000 16 C 5.462597 2.976840 2.526401 1.506936 2.481674 17 C 7.239159 4.809162 4.825289 3.916772 4.665034 18 C 6.686328 4.391011 4.275042 3.672862 4.350980 19 C 10.358239 8.947772 8.922499 8.919795 9.277931 20 C 7.391541 5.362235 5.284937 4.937168 5.489371 21 C 8.368389 6.395483 6.522008 6.142988 6.775338 22 C 9.240781 7.469375 7.586144 7.340206 7.892888 23 C 9.242106 7.658065 7.620213 7.538624 7.942903 24 C 8.367419 6.821684 6.596247 6.599922 6.886153 25 C 7.399748 5.630708 5.345134 5.240331 5.575297 26 C 3.313115 2.515593 1.525463 2.537325 2.998019 27 C 3.738618 3.583923 2.536353 3.621036 3.662675 28 C 4.396264 4.719031 3.806061 4.763663 4.651954 29 C 4.696317 5.076519 4.348396 5.118542 5.091928 30 C 4.359221 4.386266 3.844258 4.417088 4.634288 31 C 3.669137 3.103767 2.557282 3.122678 3.614990 32 H 3.131435 4.463972 5.221954 6.637857 7.638961 33 H 1.080375 2.860665 3.597883 4.874965 5.922399 34 H 4.401375 2.663896 1.930570 2.482078 3.077276 35 H 4.910091 2.738191 2.163839 1.091727 2.153321 36 H 8.162075 5.770304 5.884822 4.952559 5.661553 37 H 8.608955 6.547702 6.810670 6.305301 7.047603 38 H 10.072651 8.327347 8.545165 8.269042 8.869978 39 H 8.617370 7.278209 6.938198 7.076305 7.229245 40 H 6.859520 5.149629 4.633961 4.619269 4.804832 41 H 4.034330 3.830416 2.733403 3.865113 3.816600 42 H 5.526354 6.123470 5.431203 6.168420 6.054746 43 H 4.999816 5.062609 4.689740 5.088638 5.345061 44 H 2.720406 1.089663 2.184898 2.813165 4.225210 45 H 3.297672 1.089281 2.176740 2.737674 4.183384 46 H 6.079526 4.222578 2.784018 2.169331 1.091277 47 H 6.848220 4.710780 3.511999 2.171237 1.091848 48 H 5.883984 4.244497 2.834322 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431491 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737623 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717579 3.027147 2.500937 3.716518 1.399110 22 C 5.973066 4.402212 3.771734 2.451992 2.418992 23 C 6.320154 5.196350 4.265721 1.433977 2.792219 24 C 5.542389 4.933604 3.763194 2.452139 2.418940 25 C 4.161016 3.753898 2.487154 3.717393 1.398328 26 C 3.869692 6.254453 5.761964 10.288619 6.767449 27 C 4.877323 7.243320 6.561830 10.530623 7.377984 28 C 6.126863 8.530674 7.910494 11.866276 8.755306 29 C 6.576013 8.989324 8.553994 12.910307 9.549340 30 C 5.870131 8.219033 7.962917 12.723021 9.093146 31 C 4.531431 6.861585 6.611898 11.479366 7.764590 32 H 6.785384 7.984077 7.082199 8.879687 7.163141 33 H 5.739886 7.647407 7.230505 11.273951 8.085405 34 H 2.440859 4.190199 3.175596 7.094741 3.780947 35 H 2.120346 4.267092 4.331986 9.797988 5.703131 36 H 3.489498 1.079292 2.205135 6.597053 2.932768 37 H 4.820245 2.742039 2.723899 4.581619 2.158302 38 H 6.858817 5.066169 4.644152 2.672938 3.401457 39 H 6.184475 5.870676 4.631904 2.673275 3.401496 40 H 3.784518 4.022152 2.686834 4.590175 2.148067 41 H 4.899784 7.145641 6.290698 9.775361 6.920515 42 H 7.639174 10.054595 9.629524 13.928281 10.619143 43 H 6.510892 8.775347 8.659500 13.611563 9.864692 44 H 3.387647 5.160720 5.010490 9.858934 6.122977 45 H 2.569507 3.956050 3.547163 8.105947 4.479167 46 H 2.769337 4.791524 4.198235 8.597396 5.102210 47 H 2.685144 4.464764 4.392183 9.447903 5.588108 48 H 3.436932 5.698763 5.407218 10.257786 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410198 2.784513 2.405881 1.384470 0.000000 26 C 8.031930 9.070958 9.025998 7.925379 6.718707 27 C 8.702529 9.609480 9.366232 8.152177 7.069800 28 C 10.082633 10.990900 10.725159 9.490157 8.430830 29 C 10.839173 11.846394 11.706895 10.527277 9.387423 30 C 10.316653 11.422774 11.445321 10.360644 9.133115 31 C 8.963122 10.092012 10.174027 9.140600 7.882433 32 H 7.931311 8.369807 8.092904 7.334921 6.839204 33 H 9.088231 10.046327 10.106816 9.216450 8.167974 34 H 5.105333 5.995992 5.839457 4.726925 3.539282 35 H 6.797054 8.065465 8.393868 7.543036 6.170824 36 H 2.929229 4.246290 5.260324 5.271260 4.275214 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403496 3.868129 39 H 3.868040 3.403649 2.154312 1.083766 2.145892 40 H 3.390844 3.867316 3.388199 2.140591 1.082823 41 H 8.263976 9.056682 8.681822 7.414858 6.433378 42 H 11.915891 12.912375 12.744497 11.544452 10.426048 43 H 11.040893 12.199096 12.305219 11.267222 10.007205 44 H 7.076905 8.229119 8.540057 7.772012 6.543506 45 H 5.409942 6.503145 6.798022 6.086267 4.904909 46 H 6.455324 7.445016 7.325342 6.172299 4.940647 47 H 6.782553 7.941417 8.097200 7.135620 5.821583 48 H 7.837352 8.942426 8.944959 7.838025 6.554885 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383636 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374712 2.713581 2.389442 1.382162 32 H 5.626622 5.613859 6.430945 7.190868 7.201787 33 H 3.165212 3.688021 4.092675 4.082474 3.605946 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762624 4.037350 4.989100 5.046184 4.094156 36 H 7.308993 8.318971 9.601096 10.029728 9.215613 37 H 8.331614 9.142685 10.508548 11.151167 10.504492 38 H 10.046256 10.630527 12.013695 12.839154 12.369050 39 H 8.149359 8.192208 9.477666 10.607362 10.582106 40 H 5.905091 6.139545 7.478526 8.484814 8.322948 41 H 2.145754 1.081264 2.143871 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375448 2.163437 1.083323 44 H 2.739798 3.987834 4.920188 4.975290 4.040018 45 H 3.460993 4.488564 5.708034 6.129145 5.423380 46 H 3.319650 3.649088 4.727912 5.433666 5.217478 47 H 4.007904 4.724303 5.633940 5.957156 5.405168 48 H 2.671985 3.194753 3.927418 4.236653 3.850514 31 32 33 34 35 31 C 0.000000 32 H 6.467243 0.000000 33 H 3.108958 4.161364 0.000000 34 H 4.434619 5.022928 4.980567 0.000000 35 H 2.827856 7.126656 4.780450 3.484035 0.000000 36 H 7.860838 8.794935 8.574615 5.230836 5.211449 37 H 9.129061 8.392443 9.261770 5.633129 6.806454 38 H 11.022866 9.122498 10.880929 7.018203 8.931571 39 H 9.437861 7.381455 9.493017 5.012914 8.081821 40 H 7.130827 6.478644 7.590242 2.756940 5.632915 41 H 3.363411 5.279517 4.251035 3.182696 4.521242 42 H 3.383811 7.969294 4.846822 6.933346 6.052367 43 H 2.132492 7.987601 4.103458 6.554138 4.562654 44 H 2.799892 5.158749 2.678209 3.644675 2.561443 45 H 4.098896 4.602187 3.784167 2.559222 3.028740 46 H 4.242280 7.414812 6.258668 2.653987 3.060111 47 H 4.428919 8.595979 6.840335 3.882240 2.514206 48 H 3.069606 7.888018 5.750223 3.754951 2.473951 36 37 38 39 40 36 H 0.000000 37 H 2.316990 0.000000 38 H 4.708601 2.455996 0.000000 39 H 6.282677 4.951682 4.298159 0.000000 40 H 4.744354 4.292281 4.950941 2.470238 0.000000 41 H 8.221591 8.815405 10.100089 7.352258 5.457159 42 H 11.090997 12.233424 13.910323 11.583534 9.503185 43 H 9.723061 11.144913 13.113498 11.541520 9.239422 44 H 6.056382 7.087472 9.032983 8.286871 6.107780 45 H 4.864521 5.513154 7.319000 6.656135 4.598660 46 H 5.799084 6.885524 8.468996 6.399562 4.061875 47 H 5.351733 6.962991 8.869546 7.555310 5.164346 48 H 6.691926 8.110881 9.929658 8.105681 5.719889 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524240 0.000000 44 H 4.478596 5.974392 4.513726 0.000000 45 H 4.571397 7.186903 6.069420 1.770148 0.000000 46 H 3.490851 6.387399 6.050851 4.763308 4.411460 47 H 4.893555 6.870282 5.983381 4.909276 4.829058 48 H 3.557910 5.131729 4.545117 4.417891 4.744959 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299191 0.0724516 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4531219317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000016 0.000000 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2931 903. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000013 0.000000642 0.000000334 2 9 0.000000209 0.000001158 0.000000695 3 9 -0.000000427 0.000000441 -0.000000012 4 8 -0.000000086 0.000000141 -0.000000188 5 7 0.000000473 -0.000000522 0.000000802 6 7 0.000000669 -0.000000680 0.000000152 7 7 0.000001290 -0.000000691 0.000000443 8 7 -0.000000119 -0.000000054 -0.000000376 9 7 -0.000000345 -0.000002207 -0.000000974 10 6 0.000000821 -0.000000298 0.000000212 11 6 0.000000828 -0.000000144 0.000000331 12 6 0.000000787 0.000000783 0.000000400 13 6 0.000000010 -0.000000178 0.000000409 14 6 -0.000000009 0.000001010 -0.000000004 15 6 -0.000000818 0.000000640 -0.000000178 16 6 -0.000000289 0.000000362 0.000000196 17 6 0.000000048 0.000000191 0.000000176 18 6 -0.000000387 -0.000000054 0.000000108 19 6 -0.000000701 -0.000001522 -0.000001294 20 6 -0.000000338 -0.000000470 -0.000000441 21 6 -0.000000081 -0.000000693 -0.000000142 22 6 -0.000000363 -0.000001044 -0.000000475 23 6 -0.000000158 -0.000001461 -0.000000642 24 6 -0.000000473 -0.000001145 -0.000000857 25 6 -0.000000317 -0.000000790 -0.000000587 26 6 0.000000292 0.000000586 0.000000018 27 6 -0.000000330 0.000000371 0.000000181 28 6 -0.000000103 0.000000613 -0.000000174 29 6 -0.000000001 0.000000940 0.000000493 30 6 0.000000024 0.000001152 0.000000585 31 6 0.000000286 0.000000841 0.000000189 32 1 0.000000913 -0.000001202 0.000000236 33 1 0.000000963 0.000000269 0.000000636 34 1 -0.000000243 -0.000000090 -0.000000138 35 1 0.000000105 0.000000868 0.000000386 36 1 -0.000000084 0.000000239 0.000000084 37 1 0.000000068 -0.000000514 -0.000000161 38 1 -0.000000092 -0.000001220 -0.000000535 39 1 -0.000000621 -0.000001335 -0.000000959 40 1 -0.000000467 -0.000000637 -0.000000580 41 1 -0.000000314 0.000000109 -0.000000081 42 1 -0.000000008 0.000001103 0.000000365 43 1 0.000000261 0.000001424 0.000000747 44 1 0.000000650 0.000000371 0.000000703 45 1 0.000000444 -0.000000031 0.000000242 46 1 -0.000000676 0.000000606 -0.000000217 47 1 -0.000000661 0.000001109 -0.000000065 48 1 -0.000000618 0.000001014 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002207 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000087 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 98 123 DE= -2.09D-11 DEPred=-3.71D-11 R= 5.63D-01 Trust test= 5.63D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00224 0.00293 0.00439 0.00526 0.00607 Eigenvalues --- 0.00877 0.01050 0.01324 0.01607 0.01669 Eigenvalues --- 0.01841 0.01966 0.02125 0.02132 0.02145 Eigenvalues --- 0.02178 0.02193 0.02223 0.02233 0.02238 Eigenvalues --- 0.02239 0.02248 0.02265 0.02272 0.02285 Eigenvalues --- 0.02293 0.02309 0.02331 0.02381 0.02523 Eigenvalues --- 0.02555 0.02898 0.03267 0.03567 0.04413 Eigenvalues --- 0.04784 0.05093 0.05257 0.05530 0.05577 Eigenvalues --- 0.05699 0.05995 0.06715 0.07048 0.07385 Eigenvalues --- 0.08030 0.08532 0.08579 0.09658 0.12881 Eigenvalues --- 0.15051 0.15691 0.15841 0.15960 0.15990 Eigenvalues --- 0.15998 0.16001 0.16004 0.16010 0.16018 Eigenvalues --- 0.16035 0.16131 0.16412 0.17310 0.17717 Eigenvalues --- 0.19026 0.19644 0.21636 0.22013 0.22168 Eigenvalues --- 0.22739 0.23070 0.23316 0.23594 0.23874 Eigenvalues --- 0.24128 0.24627 0.24965 0.24977 0.25015 Eigenvalues --- 0.25229 0.25720 0.25803 0.26125 0.27212 Eigenvalues --- 0.28507 0.29455 0.29965 0.30387 0.32034 Eigenvalues --- 0.32947 0.33345 0.34292 0.34633 0.34689 Eigenvalues --- 0.34721 0.35029 0.35080 0.35306 0.35521 Eigenvalues --- 0.35548 0.35582 0.35603 0.35639 0.35732 Eigenvalues --- 0.35946 0.36059 0.36096 0.36381 0.37095 Eigenvalues --- 0.38334 0.40833 0.41772 0.42744 0.43187 Eigenvalues --- 0.43613 0.44257 0.45940 0.46138 0.46749 Eigenvalues --- 0.47274 0.47355 0.47606 0.47767 0.48414 Eigenvalues --- 0.48708 0.48807 0.50867 0.52036 0.52167 Eigenvalues --- 0.52922 0.53917 0.55558 0.58668 0.60872 Eigenvalues --- 0.64471 0.67120 1.31148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-8.45612871D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24324857D-03 Quartic linear search produced a step of -0.31031. Iteration 1 RMS(Cart)= 0.00000879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 -0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 -0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 -0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 -0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 -0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 -0.00000 -0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R40 2.61627 -0.00000 -0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 -0.00000 -0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 0.00000 -0.00000 0.00000 0.00000 2.11318 A5 2.25997 -0.00000 0.00000 -0.00000 -0.00000 2.25997 A6 1.79151 0.00000 -0.00000 0.00000 0.00000 1.79151 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 0.00000 -0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 -0.00000 -0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 -0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 -0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 0.00000 -0.00000 0.00000 0.00000 1.85714 A18 1.92679 -0.00000 0.00000 -0.00000 0.00000 1.92679 A19 1.91597 0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 -0.00000 -0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 -0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86985 0.00000 0.00000 -0.00000 -0.00000 1.86985 A24 1.91185 0.00000 0.00000 0.00000 0.00000 1.91186 A25 1.91406 -0.00000 -0.00000 -0.00000 -0.00000 1.91406 A26 1.92793 -0.00000 -0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 -0.00000 -0.00000 -0.00000 -0.00000 1.94766 A28 1.93272 0.00000 0.00000 0.00000 0.00000 1.93272 A29 1.88246 -0.00000 -0.00000 0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 -0.00000 -0.00000 1.90809 A31 1.90145 0.00000 0.00000 0.00000 0.00000 1.90145 A32 1.89020 0.00000 -0.00000 0.00000 0.00000 1.89020 A33 1.92383 -0.00000 -0.00000 -0.00000 -0.00000 1.92382 A34 1.92587 -0.00000 0.00000 0.00000 0.00000 1.92587 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A37 1.89557 0.00000 0.00000 0.00000 0.00000 1.89557 A38 1.88809 0.00000 0.00000 0.00000 0.00000 1.88809 A39 1.98331 -0.00000 -0.00000 -0.00000 -0.00000 1.98330 A40 2.14199 0.00000 0.00000 0.00000 0.00000 2.14199 A41 2.15752 -0.00000 -0.00000 -0.00000 -0.00000 2.15752 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10941 0.00000 -0.00000 -0.00000 -0.00000 2.10941 A44 2.24536 0.00000 0.00000 0.00000 0.00000 2.24536 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 -0.00000 -0.00000 -0.00000 2.08638 A47 2.20649 0.00000 0.00000 0.00000 0.00000 2.20649 A48 2.11244 0.00000 -0.00000 0.00000 -0.00000 2.11244 A49 2.09402 -0.00000 0.00000 -0.00000 0.00000 2.09402 A50 2.07672 0.00000 -0.00000 0.00000 -0.00000 2.07672 A51 2.10757 -0.00000 0.00000 -0.00000 0.00000 2.10757 A52 2.09802 0.00000 0.00000 0.00000 0.00000 2.09802 A53 2.07746 0.00000 -0.00000 -0.00000 -0.00000 2.07746 A54 2.08948 -0.00000 -0.00000 -0.00000 -0.00000 2.08948 A55 2.09928 -0.00000 -0.00000 -0.00000 -0.00000 2.09928 A56 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09440 -0.00000 -0.00000 -0.00000 -0.00000 2.09440 A59 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A60 2.08963 -0.00000 0.00000 -0.00000 -0.00000 2.08963 A61 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A62 2.09944 -0.00000 -0.00000 -0.00000 -0.00000 2.09944 A63 2.10734 -0.00000 -0.00000 0.00000 0.00000 2.10734 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08384 A65 2.09198 -0.00000 -0.00000 -0.00000 -0.00000 2.09198 A66 2.10600 0.00000 0.00000 -0.00000 0.00000 2.10600 A67 2.13522 0.00000 -0.00000 0.00000 0.00000 2.13522 A68 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 A69 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A70 2.09065 -0.00000 -0.00000 -0.00000 -0.00000 2.09065 A71 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A72 2.06804 0.00000 0.00000 0.00000 0.00000 2.06804 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14053 -0.00000 -0.00000 -0.00000 -0.00000 2.14053 A75 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 A76 2.09964 -0.00000 -0.00000 -0.00000 -0.00000 2.09964 A77 2.12217 0.00000 0.00000 0.00000 0.00000 2.12217 A78 2.07931 -0.00000 -0.00000 -0.00000 -0.00000 2.07931 A79 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A80 2.08142 0.00000 -0.00000 0.00000 -0.00000 2.08142 A81 2.07799 0.00000 -0.00000 0.00000 -0.00000 2.07799 A82 2.05365 -0.00000 -0.00000 -0.00000 -0.00000 2.05365 A83 2.15154 0.00000 0.00000 0.00000 0.00000 2.15154 A84 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D2 3.11345 -0.00000 -0.00000 -0.00000 -0.00000 3.11345 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11453 0.00000 -0.00000 0.00000 -0.00000 -3.11453 D5 1.27071 0.00000 0.00000 0.00000 0.00000 1.27071 D6 -0.83676 -0.00000 0.00000 0.00000 0.00000 -0.83676 D7 -2.93557 -0.00000 0.00000 0.00000 0.00000 -2.93556 D8 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D9 3.11821 0.00000 -0.00000 0.00000 -0.00000 3.11821 D10 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0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D123 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 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 0.000009 0.000004 NO Predicted change in Energy=-1.348261D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978055 7.926411 6.673588 2 9 0 -1.989411 10.819167 2.821711 3 9 0 2.367575 9.376282 -0.054890 4 8 0 1.084483 8.418438 4.469836 5 7 0 1.125873 11.197411 5.089301 6 7 0 2.143111 10.918412 5.935840 7 7 0 2.702416 12.622719 4.566917 8 7 0 -0.492323 7.381530 6.489979 9 7 0 3.769268 4.254727 11.990183 10 6 0 3.060290 11.796374 5.583915 11 6 0 1.480538 12.212802 4.284069 12 6 0 -0.101828 10.427943 5.115862 13 6 0 -0.055090 9.191357 4.179647 14 6 0 -1.351170 8.339219 4.373845 15 6 0 -1.368877 7.117869 3.443962 16 6 0 -1.478313 7.879553 5.803320 17 6 0 -2.193846 7.228689 8.034135 18 6 0 -0.874524 7.012763 7.765488 19 6 0 2.985379 4.722546 11.278679 20 6 0 0.121028 6.429867 8.682282 21 6 0 -0.114491 6.371359 10.060185 22 6 0 0.818185 5.810050 10.914169 23 6 0 2.013889 5.301902 10.397292 24 6 0 2.264447 5.361984 9.023826 25 6 0 1.322522 5.922469 8.178019 26 6 0 0.069757 9.649393 2.729939 27 6 0 1.178924 9.295017 1.966154 28 6 0 1.283340 9.734473 0.658322 29 6 0 0.320495 10.524936 0.057869 30 6 0 -0.791303 10.885720 0.808379 31 6 0 -0.893038 10.445740 2.114687 32 1 0 4.018747 11.847729 6.081317 33 1 0 0.825692 12.618032 3.526325 34 1 0 0.912957 7.973625 5.322937 35 1 0 -2.207701 8.974698 4.140635 36 1 0 -2.744113 7.002898 8.934745 37 1 0 -1.027602 6.782101 10.475282 38 1 0 0.628827 5.770797 11.980414 39 1 0 3.191751 4.967841 8.624694 40 1 0 1.511319 5.963696 7.112579 41 1 0 1.953982 8.677618 2.398863 42 1 0 0.440840 10.847481 -0.969069 43 1 0 -1.579809 11.502655 0.394571 44 1 0 -0.929715 11.081075 4.841296 45 1 0 -0.240073 10.104667 6.146839 46 1 0 -0.486703 6.499195 3.616873 47 1 0 -2.259819 6.513975 3.627445 48 1 0 -1.377191 7.427802 2.397707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917561 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647885 4.234222 4.799681 0.000000 5 N 5.481937 3.871696 5.596520 2.847479 0.000000 6 N 5.976845 5.175460 6.190105 3.085405 1.352495 7 N 7.665581 5.320882 5.657965 4.505897 2.188579 8 N 2.551367 5.245456 7.415751 2.764502 4.375089 9 N 9.342046 12.661561 13.163543 9.005564 10.139554 10 C 7.254351 5.838166 6.175178 4.068837 2.084555 11 C 6.630385 4.015128 5.259206 3.819498 1.343580 12 C 4.117870 2.996523 5.825857 2.421320 1.449150 13 C 4.045189 2.869730 4.882091 1.407210 2.499279 14 C 2.847101 2.994430 5.875224 2.438831 3.849271 15 C 3.697793 3.804191 5.594951 2.960215 5.057033 16 C 1.734587 4.218120 7.165868 2.938792 4.277825 17 C 1.718397 6.332669 9.531582 4.986700 5.953431 18 C 2.540047 6.338187 8.789525 4.083498 5.354890 19 C 8.187440 11.551521 12.267385 7.977053 9.148226 20 C 3.984823 7.620118 9.490338 4.756823 6.053817 21 C 4.699705 8.700220 10.839970 6.072897 7.038392 22 C 6.072311 9.922788 11.637821 6.957301 7.940241 23 C 6.758219 10.190978 11.223804 6.761015 7.982503 24 C 6.291561 9.292060 9.927151 5.610085 7.129449 25 C 4.977355 7.977254 8.988979 4.476287 6.115869 26 C 5.273537 2.370014 3.620750 2.360542 3.013027 27 C 6.427557 3.618475 2.346085 2.654380 3.657316 28 C 7.590257 4.070346 1.346305 4.037219 4.668893 29 C 7.835847 3.614009 2.350033 4.948379 5.139666 30 C 6.923877 2.343800 3.605848 4.797115 4.700958 31 C 5.610516 1.356969 4.059852 3.683378 3.672784 32 H 8.042559 6.912376 6.818171 4.792370 3.126616 33 H 6.810657 3.414264 5.070645 4.312049 2.133346 34 H 4.119037 4.772523 5.744944 0.977272 3.239246 35 H 2.847490 2.277998 6.220680 3.355037 4.117419 36 H 2.453657 7.245872 10.610176 6.049571 6.881727 37 H 4.423414 8.706327 11.364046 6.572967 7.289802 38 H 6.768950 10.780679 12.683506 7.976616 8.785365 39 H 7.115227 9.734324 9.769790 5.797417 7.454823 40 H 4.919293 7.364933 7.984455 3.632084 5.624410 41 H 6.569823 4.507258 2.584588 2.261003 3.778039 42 H 8.867452 4.502992 2.590841 5.991345 6.107010 43 H 7.360073 2.554592 4.506142 5.763561 5.427189 44 H 4.183885 2.295708 6.144191 3.359258 2.073761 45 H 3.538193 3.824548 6.766965 2.722160 2.044085 46 H 4.193720 4.642475 5.468673 2.622912 5.180896 47 H 3.433632 4.388281 6.570021 3.939665 5.961083 48 H 4.592878 3.472167 4.882119 3.366737 5.264975 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445460 6.432308 0.000000 9 N 9.148997 11.236830 7.628257 0.000000 10 C 1.317531 1.358383 5.738716 9.920653 0.000000 11 C 2.200636 1.319478 5.665634 11.311651 2.087733 12 C 2.439811 3.603078 3.364716 10.017498 3.477164 13 C 3.301366 4.419057 2.967200 10.000025 4.296938 14 C 4.615416 5.900612 2.476451 10.045425 5.733862 15 C 5.743487 6.938288 3.180579 10.374777 6.788618 16 C 4.729369 6.442423 1.300655 8.885592 5.999045 17 C 6.068451 8.067872 2.302816 7.749419 7.380601 18 C 5.263822 7.382206 1.381662 6.857085 6.566960 19 C 8.224603 10.370176 6.488163 1.157399 9.081574 20 C 5.637269 7.870910 2.467399 5.383595 6.858465 21 C 6.540847 8.785811 3.729554 4.825827 7.716671 22 C 7.254967 9.500021 4.874468 3.505100 8.323144 23 C 7.174010 9.384120 5.086555 2.591377 8.151178 24 C 6.358008 8.530776 4.254260 3.505678 7.339464 25 C 5.537163 7.735471 2.876108 4.827062 6.652215 26 C 4.023308 4.375621 4.426854 11.337589 4.658111 27 C 4.395847 4.489832 5.188400 11.515015 4.783776 28 C 5.476597 5.062891 6.534336 12.830376 5.627651 29 C 6.166627 5.514141 7.205116 13.913650 6.297636 30 C 5.907851 5.417550 6.682014 13.776850 6.202403 31 C 4.903349 4.866206 5.356598 12.553532 5.430337 32 H 2.098287 2.150987 6.361108 9.624480 1.081058 33 H 3.229561 2.145914 6.159655 12.257503 3.146780 34 H 3.249723 5.038632 1.920254 8.151128 4.392330 35 H 5.092185 6.131805 3.316643 10.936987 6.147898 36 H 6.943315 8.962421 3.345265 7.701447 8.239937 37 H 6.911514 9.106846 4.065524 5.629609 8.110442 38 H 8.082565 10.305753 5.830636 3.487252 9.117828 39 H 6.613537 8.677682 4.894415 3.488349 7.476127 40 H 5.131577 7.227841 2.532284 5.640030 6.225452 41 H 4.191317 4.563380 4.939786 10.716840 4.592942 42 H 7.111999 6.238056 8.277742 14.915933 7.120641 43 H 6.701279 6.082801 7.437761 14.683436 6.967502 44 H 3.265998 3.955291 4.073831 10.944681 4.121077 45 H 2.527106 4.182701 2.756238 9.189193 3.751153 46 H 5.641189 6.969263 3.005542 9.657290 6.671621 47 H 6.641803 7.926106 3.474305 10.554122 7.748231 48 H 6.090588 6.952398 4.187101 11.338873 6.994826 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390898 1.551717 0.000000 14 C 4.799092 2.544448 1.563226 0.000000 15 C 5.897736 3.918833 2.562542 1.535151 0.000000 16 C 5.462597 2.976844 2.526401 1.506936 2.481674 17 C 7.239163 4.809167 4.825290 3.916773 4.665034 18 C 6.686330 4.391017 4.275044 3.672862 4.350979 19 C 10.358237 8.947778 8.922499 8.919794 9.277926 20 C 7.391542 5.362242 5.284938 4.937168 5.489368 21 C 8.368399 6.395496 6.522012 6.142989 6.775335 22 C 9.240789 7.469386 7.586147 7.340207 7.892884 23 C 9.242105 7.658071 7.620212 7.538622 7.942898 24 C 8.367409 6.821685 6.596243 6.599920 6.886150 25 C 7.399737 5.630708 5.345130 5.240329 5.575294 26 C 3.313109 2.515593 1.525463 2.537325 2.998018 27 C 3.738605 3.583923 2.536354 3.621036 3.662675 28 C 4.396253 4.719031 3.806062 4.763664 4.651954 29 C 4.696313 5.076519 4.348396 5.118542 5.091926 30 C 4.359223 4.386267 3.844258 4.417088 4.634284 31 C 3.669140 3.103769 2.557283 3.122677 3.614986 32 H 3.131435 4.463971 5.221955 6.637855 7.638960 33 H 1.080375 2.860665 3.597875 4.874962 5.922390 34 H 4.401366 2.663897 1.930569 2.482077 3.077276 35 H 4.910092 2.738191 2.163839 1.091726 2.153322 36 H 8.162081 5.770309 5.884823 4.952560 5.661553 37 H 8.608973 6.547718 6.810677 6.305304 7.047600 38 H 10.072665 8.327361 8.545170 8.269043 8.869974 39 H 8.617351 7.278206 6.938191 7.076301 7.229241 40 H 6.859500 5.149623 4.633953 4.619265 4.804830 41 H 4.034313 3.830414 2.733403 3.865113 3.816601 42 H 5.526349 6.123470 5.431204 6.168421 6.054745 43 H 4.999822 5.062610 4.689741 5.088637 5.345057 44 H 2.720410 1.089663 2.184899 2.813168 4.225211 45 H 3.297673 1.089281 2.176740 2.737673 4.183384 46 H 6.079515 4.222577 2.784016 2.169331 1.091277 47 H 6.848216 4.710781 3.511999 2.171237 1.091848 48 H 5.883979 4.244497 2.834323 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933604 3.763194 2.452139 2.418940 25 C 4.161015 3.753899 2.487154 3.717392 1.398328 26 C 3.869693 6.254455 5.761965 10.288617 6.767449 27 C 4.877324 7.243321 6.561830 10.530617 7.377981 28 C 6.126864 8.530675 7.910493 11.866269 8.755304 29 C 6.576014 8.989326 8.553994 12.910302 9.549339 30 C 5.870132 8.219036 7.962919 12.723019 9.093147 31 C 4.531432 6.861588 6.611901 11.479366 7.764591 32 H 6.785379 7.984069 7.082191 8.879677 7.163133 33 H 5.739888 7.647416 7.230510 11.273949 8.085408 34 H 2.440858 4.190197 3.175595 7.094739 3.780945 35 H 2.120347 4.267093 4.331986 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820247 2.742037 2.723899 4.581619 2.158302 38 H 6.858818 5.066167 4.644152 2.672938 3.401457 39 H 6.184473 5.870677 4.631904 2.673275 3.401496 40 H 3.784516 4.022154 2.686834 4.590174 2.148067 41 H 4.899784 7.145640 6.290696 9.775353 6.920511 42 H 7.639175 10.054597 9.629524 13.928275 10.619142 43 H 6.510894 8.775351 8.659502 13.611563 9.864694 44 H 3.387653 5.160730 5.010500 9.858943 6.122987 45 H 2.569509 3.956055 3.547171 8.105958 4.479176 46 H 2.769337 4.791524 4.198233 8.597390 5.102207 47 H 2.685142 4.464761 4.392179 9.447895 5.588102 48 H 3.436932 5.698762 5.407217 10.257782 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031934 9.070960 9.025997 7.925374 6.718702 27 C 8.702530 9.609480 9.366227 8.152168 7.069792 28 C 10.082634 10.990900 10.725154 9.490148 8.430822 29 C 10.839176 11.846396 11.706892 10.527269 9.387416 30 C 10.316658 11.422778 11.445321 10.360639 9.133110 31 C 8.963128 10.092017 10.174028 9.140596 7.882429 32 H 7.931310 8.369805 8.092894 7.334904 6.839188 33 H 9.088244 10.046338 10.106816 9.216440 8.167965 34 H 5.105333 5.995992 5.839455 4.726920 3.539276 35 H 6.797056 8.065466 8.393867 7.543034 6.170822 36 H 2.929227 4.246290 5.260325 5.271262 4.275217 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263974 9.056679 8.681815 7.414847 6.433369 42 H 11.915893 12.912376 12.744492 11.544444 10.426041 43 H 11.040899 12.199102 12.305219 11.267218 10.007200 44 H 7.076922 8.229134 8.540066 7.772016 6.543509 45 H 5.409957 6.503160 6.798032 6.086273 4.904913 46 H 6.455320 7.445011 7.325336 6.172295 4.940644 47 H 6.782545 7.941409 8.097193 7.135615 5.821578 48 H 7.837350 8.942423 8.944956 7.838022 6.554882 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626628 5.613866 6.430955 7.190881 7.201799 33 H 3.165199 3.687998 4.092651 4.082458 3.605940 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762625 4.037351 4.989102 5.046186 4.094157 36 H 7.308995 8.318971 9.601097 10.029730 9.215616 37 H 8.331621 9.142690 10.508553 11.151174 10.504501 38 H 10.046261 10.630528 12.013696 12.839158 12.369057 39 H 8.149350 8.192196 9.477653 10.607351 10.582097 40 H 5.905081 6.139533 7.478514 8.484803 8.322939 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739798 3.987832 4.920186 4.975288 4.040018 45 H 3.460993 4.488564 5.708034 6.129145 5.423380 46 H 3.319646 3.649084 4.727907 5.433661 5.217473 47 H 4.007903 4.724303 5.633940 5.957155 5.405167 48 H 2.671985 3.194755 3.927419 4.236652 3.850510 31 32 33 34 35 31 C 0.000000 32 H 6.467253 0.000000 33 H 3.108956 4.161364 0.000000 34 H 4.434619 5.022923 4.980556 0.000000 35 H 2.827856 7.126655 4.780453 3.484034 0.000000 36 H 7.860841 8.794925 8.574627 5.230834 5.211450 37 H 9.129070 8.392447 9.261792 5.633131 6.806458 38 H 11.022874 9.122500 10.880946 7.018204 8.931574 39 H 9.437853 7.381433 9.492998 5.012907 8.081817 40 H 7.130819 6.478622 7.590222 2.756931 5.632911 41 H 3.363411 5.279520 4.251008 3.182695 4.521243 42 H 3.383811 7.969308 4.846807 6.933346 6.052369 43 H 2.132492 7.987615 4.103460 6.554138 4.562654 44 H 2.799892 5.158749 2.678215 3.644677 2.561445 45 H 4.098896 4.602185 3.784171 2.559225 3.028736 46 H 4.242275 7.414809 6.258654 2.653987 3.060111 47 H 4.428917 8.595977 6.840330 3.882239 2.514208 48 H 3.069602 7.888022 5.750213 3.754953 2.473951 36 37 38 39 40 36 H 0.000000 37 H 2.316985 0.000000 38 H 4.708599 2.455996 0.000000 39 H 6.282680 4.951682 4.298159 0.000000 40 H 4.744357 4.292281 4.950941 2.470237 0.000000 41 H 8.221589 8.815406 10.100088 7.352244 5.457146 42 H 11.091000 12.233431 13.910326 11.583521 9.503174 43 H 9.723064 11.144923 13.113506 11.541512 9.239414 44 H 6.056392 7.087494 9.033001 8.286870 6.107777 45 H 4.864525 5.513173 7.319017 6.656137 4.598659 46 H 5.799084 6.885520 8.468990 6.399558 4.061873 47 H 5.351730 6.962983 8.869537 7.555305 5.164344 48 H 6.691926 8.110879 9.929655 8.105677 5.719887 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478593 5.974390 4.513726 0.000000 45 H 4.571397 7.186902 6.069419 1.770147 0.000000 46 H 3.490848 6.387393 6.050845 4.763308 4.411460 47 H 4.893555 6.870282 5.983379 4.909279 4.829057 48 H 3.557915 5.131727 4.545111 4.417892 4.744958 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724516 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4531603252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2099. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3274 3014. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2414 2236. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000040 0.000000694 0.000000245 2 9 0.000000356 0.000001100 0.000000672 3 9 -0.000000365 0.000000412 -0.000000059 4 8 -0.000000084 -0.000000016 -0.000000138 5 7 0.000000689 -0.000000013 0.000000360 6 7 0.000000850 -0.000000753 0.000000262 7 7 0.000000879 -0.000000535 0.000000441 8 7 -0.000000183 0.000000041 -0.000000120 9 7 -0.000000389 -0.000002145 -0.000001029 10 6 0.000000883 -0.000000697 0.000000331 11 6 0.000000920 -0.000000034 0.000000455 12 6 0.000000461 0.000000194 0.000000350 13 6 0.000000014 0.000000209 0.000000185 14 6 -0.000000112 0.000000754 0.000000144 15 6 -0.000000639 0.000000791 -0.000000078 16 6 -0.000000187 0.000000375 0.000000087 17 6 -0.000000044 0.000000247 0.000000046 18 6 -0.000000215 -0.000000089 -0.000000095 19 6 -0.000000659 -0.000001621 -0.000001179 20 6 -0.000000242 -0.000000490 -0.000000365 21 6 -0.000000092 -0.000000686 -0.000000283 22 6 -0.000000069 -0.000001102 -0.000000533 23 6 -0.000000284 -0.000001375 -0.000000676 24 6 -0.000000505 -0.000001197 -0.000000686 25 6 -0.000000382 -0.000000773 -0.000000569 26 6 0.000000006 0.000000565 0.000000203 27 6 -0.000000153 0.000000369 0.000000033 28 6 -0.000000182 0.000000605 0.000000058 29 6 -0.000000017 0.000000942 0.000000380 30 6 0.000000157 0.000001141 0.000000534 31 6 0.000000135 0.000000946 0.000000435 32 1 0.000000989 -0.000001149 0.000000201 33 1 0.000000947 0.000000214 0.000000747 34 1 -0.000000190 -0.000000132 -0.000000151 35 1 0.000000008 0.000000940 0.000000351 36 1 -0.000000053 0.000000249 0.000000072 37 1 0.000000066 -0.000000481 -0.000000162 38 1 -0.000000058 -0.000001196 -0.000000532 39 1 -0.000000668 -0.000001362 -0.000000945 40 1 -0.000000537 -0.000000651 -0.000000579 41 1 -0.000000291 0.000000085 -0.000000139 42 1 -0.000000043 0.000001104 0.000000401 43 1 0.000000283 0.000001421 0.000000738 44 1 0.000000649 0.000000477 0.000000605 45 1 0.000000488 -0.000000006 0.000000338 46 1 -0.000000736 0.000000558 -0.000000264 47 1 -0.000000732 0.000001053 -0.000000070 48 1 -0.000000631 0.000001017 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002145 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000061 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 98 124 DE= -2.96D-11 DEPred=-1.35D-11 R= 2.19D+00 Trust test= 2.19D+00 RLast= 3.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00225 0.00283 0.00391 0.00501 0.00571 Eigenvalues --- 0.00878 0.01058 0.01319 0.01581 0.01669 Eigenvalues --- 0.01841 0.01966 0.02125 0.02132 0.02153 Eigenvalues --- 0.02178 0.02194 0.02223 0.02233 0.02237 Eigenvalues --- 0.02238 0.02247 0.02265 0.02272 0.02285 Eigenvalues --- 0.02292 0.02310 0.02329 0.02381 0.02524 Eigenvalues --- 0.02550 0.02877 0.03264 0.03572 0.04413 Eigenvalues --- 0.04778 0.05066 0.05250 0.05530 0.05577 Eigenvalues --- 0.05713 0.05989 0.06716 0.07043 0.07375 Eigenvalues --- 0.08105 0.08530 0.08581 0.09676 0.12920 Eigenvalues --- 0.15060 0.15709 0.15848 0.15960 0.15990 Eigenvalues --- 0.15998 0.16001 0.16004 0.16010 0.16018 Eigenvalues --- 0.16035 0.16134 0.16446 0.17302 0.17738 Eigenvalues --- 0.19062 0.19615 0.21665 0.22013 0.22158 Eigenvalues --- 0.22682 0.23062 0.23312 0.23576 0.23870 Eigenvalues --- 0.24131 0.24630 0.24966 0.24974 0.25019 Eigenvalues --- 0.25240 0.25711 0.25799 0.26072 0.27199 Eigenvalues --- 0.28473 0.29452 0.29971 0.30388 0.32139 Eigenvalues --- 0.32946 0.33357 0.34290 0.34633 0.34698 Eigenvalues --- 0.34721 0.35030 0.35095 0.35309 0.35521 Eigenvalues --- 0.35548 0.35583 0.35603 0.35644 0.35734 Eigenvalues --- 0.35947 0.36058 0.36106 0.36385 0.37113 Eigenvalues --- 0.38334 0.40838 0.41845 0.42742 0.43211 Eigenvalues --- 0.43613 0.44265 0.45941 0.46138 0.46749 Eigenvalues --- 0.47274 0.47354 0.47607 0.47770 0.48414 Eigenvalues --- 0.48713 0.48815 0.50980 0.52054 0.52139 Eigenvalues --- 0.52922 0.53952 0.55644 0.59097 0.61231 Eigenvalues --- 0.64732 0.67118 1.31198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-6.88579177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24683554D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 -0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 -0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84770 0.00000 0.00000 -0.00000 -0.00000 2.84769 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06221 R27 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 -0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 0.00000 0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 -0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 -0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 -0.00000 0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 -0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 -0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 -0.00000 0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 -0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 0.00000 0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89735 -0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 -0.00000 0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.075430D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978047 7.926426 6.673587 2 9 0 -1.989408 10.819163 2.821715 3 9 0 2.367581 9.376293 -0.054890 4 8 0 1.084490 8.418435 4.469834 5 7 0 1.125863 11.197415 5.089301 6 7 0 2.143112 10.918415 5.935827 7 7 0 2.702382 12.622754 4.566929 8 7 0 -0.492320 7.381518 6.489973 9 7 0 3.769256 4.254710 11.990185 10 6 0 3.060276 11.796395 5.583909 11 6 0 1.480506 12.212825 4.284084 12 6 0 -0.101831 10.427933 5.115864 13 6 0 -0.055085 9.191352 4.179646 14 6 0 -1.351163 8.339207 4.373839 15 6 0 -1.368860 7.117856 3.443959 16 6 0 -1.478308 7.879546 5.803314 17 6 0 -2.193839 7.228705 8.034137 18 6 0 -0.874521 7.012765 7.765485 19 6 0 2.985370 4.722531 11.278680 20 6 0 0.121029 6.429865 8.682281 21 6 0 -0.114469 6.371404 10.060189 22 6 0 0.818204 5.810091 10.914174 23 6 0 2.013884 5.301892 10.397292 24 6 0 2.264420 5.361926 9.023820 25 6 0 1.322499 5.922416 8.178012 26 6 0 0.069762 9.649392 2.729939 27 6 0 1.178930 9.295021 1.966154 28 6 0 1.283346 9.734481 0.658323 29 6 0 0.320500 10.524944 0.057873 30 6 0 -0.791298 10.885724 0.808383 31 6 0 -0.893034 10.445741 2.114690 32 1 0 4.018738 11.847755 6.081302 33 1 0 0.825648 12.618058 3.526353 34 1 0 0.912963 7.973617 5.322932 35 1 0 -2.207696 8.974682 4.140623 36 1 0 -2.744104 7.002925 8.934750 37 1 0 -1.027561 6.782187 10.475289 38 1 0 0.628863 5.770876 11.980423 39 1 0 3.191705 4.967742 8.624684 40 1 0 1.511279 5.963608 7.112568 41 1 0 1.953988 8.677621 2.398860 42 1 0 0.440844 10.847491 -0.969065 43 1 0 -1.579805 11.502660 0.394576 44 1 0 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6.332655 9.531581 4.986697 5.953414 18 C 2.540047 6.338179 8.789525 4.083497 5.354885 19 C 8.187439 11.551519 12.267394 7.977057 9.148240 20 C 3.984823 7.620113 9.490342 4.756824 6.053819 21 C 4.699706 8.700199 10.839961 6.072883 7.038361 22 C 6.072311 9.922771 11.637814 6.957290 7.940218 23 C 6.758219 10.190976 11.223811 6.761018 7.982514 24 C 6.291559 9.292072 9.927173 5.610105 7.129494 25 C 4.977353 7.977266 8.989001 4.476309 6.115915 26 C 5.273529 2.370014 3.620750 2.360543 3.013024 27 C 6.427553 3.618475 2.346085 2.654381 3.657317 28 C 7.590252 4.070346 1.346305 4.037219 4.668891 29 C 7.835840 3.614009 2.350033 4.948380 5.139660 30 C 6.923867 2.343800 3.605848 4.797116 4.700948 31 C 5.610505 1.356969 4.059853 3.683378 3.672774 32 H 8.042550 6.912360 6.818159 4.792377 3.126617 33 H 6.810623 3.414246 5.070690 4.312075 2.133345 34 H 4.119035 4.772523 5.744944 0.977272 3.239257 35 H 2.847488 2.277999 6.220674 3.355038 4.117420 36 H 2.453658 7.245856 10.610175 6.049567 6.881705 37 H 4.423416 8.706292 11.364024 6.572941 7.289742 38 H 6.768951 10.780653 12.683490 7.976598 8.785323 39 H 7.115225 9.734347 9.769826 5.797449 7.454895 40 H 4.919289 7.364960 7.984492 3.632130 5.624490 41 H 6.569821 4.507259 2.584587 2.261004 3.778045 42 H 8.867444 4.502992 2.590841 5.991346 6.107004 43 H 7.360061 2.554593 4.506142 5.763561 5.427177 44 H 4.183849 2.295705 6.144198 3.359258 2.073760 45 H 3.538172 3.824550 6.766964 2.722155 2.044085 46 H 4.193730 4.642487 5.468682 2.622912 5.180902 47 H 3.433654 4.388287 6.570018 3.939664 5.961085 48 H 4.592891 3.472183 4.882111 3.366728 5.264973 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445472 6.432323 0.000000 9 N 9.149020 11.236864 7.628257 0.000000 10 C 1.317530 1.358384 5.738731 9.920687 0.000000 11 C 2.200636 1.319478 5.665644 11.311674 2.087734 12 C 2.439811 3.603079 3.364714 10.017498 3.477165 13 C 3.301362 4.419065 2.967201 10.000027 4.296939 14 C 4.615417 5.900617 2.476449 10.045424 5.733866 15 C 5.743483 6.938298 3.180572 10.374768 6.788620 16 C 4.729372 6.442425 1.300655 8.885592 5.999049 17 C 6.068443 8.067854 2.302816 7.749418 7.380592 18 C 5.263826 7.382207 1.381662 6.857085 6.566965 19 C 8.224625 10.370208 6.488163 1.157399 9.081607 20 C 5.637279 7.870920 2.467399 5.383594 6.858479 21 C 6.540821 8.785780 3.729550 4.825826 7.716646 22 C 7.254950 9.500001 4.874466 3.505099 8.323127 23 C 7.174029 9.384145 5.086555 2.591377 8.151206 24 C 6.358065 8.530845 4.254263 3.505678 7.339535 25 C 5.537220 7.735537 2.876113 4.827062 6.652283 26 C 4.023296 4.375625 4.426854 11.337592 4.658105 27 C 4.395834 4.489849 5.188401 11.515021 4.783773 28 C 5.476581 5.062903 6.534337 12.830383 5.627643 29 C 6.166610 5.514142 7.205117 13.913656 6.297622 30 C 5.907834 5.417540 6.682013 13.776853 6.202386 31 C 4.903335 4.866197 5.356597 12.553534 5.430323 32 H 2.098287 2.150987 6.361126 9.624524 1.081058 33 H 3.229561 2.145915 6.159662 12.257523 3.146781 34 H 3.249730 5.038655 1.920256 8.151131 4.392346 35 H 5.092189 6.131805 3.316644 10.936988 6.147900 36 H 6.943304 8.962396 3.345265 7.701443 8.239922 37 H 6.911459 9.106778 4.065517 5.629610 8.110382 38 H 8.082528 10.305708 5.830632 3.487251 9.117787 39 H 6.613623 8.677789 4.894421 3.488348 7.476235 40 H 5.131671 7.227948 2.532292 5.640031 6.225560 41 H 4.191307 4.563408 4.939788 10.716849 4.592947 42 H 7.111981 6.238056 8.277742 14.915940 7.120626 43 H 6.701262 6.082784 7.437761 14.683438 6.967482 44 H 3.266000 3.955288 4.073823 10.944677 4.121076 45 H 2.527108 4.182698 2.756235 9.189187 3.751153 46 H 5.641187 6.969282 3.005533 9.657277 6.671629 47 H 6.641803 7.926114 3.474302 10.554116 7.748235 48 H 6.090579 6.952404 4.187094 11.338862 6.994821 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390907 1.551716 0.000000 14 C 4.799097 2.544447 1.563227 0.000000 15 C 5.897746 3.918832 2.562542 1.535151 0.000000 16 C 5.462596 2.976836 2.526400 1.506935 2.481675 17 C 7.239141 4.809145 4.825282 3.916772 4.665042 18 C 6.686325 4.391004 4.275039 3.672861 4.350978 19 C 10.358258 8.947777 8.922500 8.919792 9.277917 20 C 7.391546 5.362233 5.284936 4.937166 5.489364 21 C 8.368365 6.395462 6.521995 6.142983 6.775337 22 C 9.240766 7.469359 7.586134 7.340202 7.892884 23 C 9.242121 7.658069 7.620213 7.538621 7.942891 24 C 8.367464 6.821707 6.596259 6.599923 6.886136 25 C 7.399790 5.630732 5.345149 5.240332 5.575280 26 C 3.313119 2.515593 1.525463 2.537325 2.998021 27 C 3.738627 3.583924 2.536353 3.621036 3.662675 28 C 4.396272 4.719032 3.806061 4.763663 4.651955 29 C 4.696320 5.076520 4.348396 5.118541 5.091931 30 C 4.359219 4.386266 3.844258 4.417088 4.634292 31 C 3.669135 3.103767 2.557282 3.122678 3.614994 32 H 3.131435 4.463972 5.221955 6.637859 7.638961 33 H 1.080375 2.860666 3.597888 4.874967 5.922405 34 H 4.401387 2.663898 1.930570 2.482076 3.077269 35 H 4.910091 2.738193 2.163840 1.091727 2.153321 36 H 8.162052 5.770283 5.884815 4.952559 5.661563 37 H 8.608906 6.547661 6.810646 6.305293 7.047607 38 H 10.072619 8.327320 8.545149 8.269036 8.869976 39 H 8.617438 7.278247 6.938220 7.076307 7.229222 40 H 6.859591 5.149674 4.633989 4.619273 4.804808 41 H 4.034343 3.830417 2.733403 3.865112 3.816598 42 H 5.526356 6.123471 5.431203 6.168420 6.054749 43 H 4.999811 5.062609 4.689740 5.088638 5.345066 44 H 2.720405 1.089663 2.184898 2.813164 4.225210 45 H 3.297671 1.089281 2.176739 2.737676 4.183384 46 H 6.079534 4.222577 2.784020 2.169332 1.091277 47 H 6.848223 4.710780 3.511999 2.171237 1.091848 48 H 5.883987 4.244496 2.834321 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431491 0.000000 18 C 2.228449 1.363600 0.000000 19 C 7.737622 6.605466 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717577 3.027149 2.500937 3.716518 1.399110 22 C 5.973065 4.402214 3.771734 2.451991 2.418991 23 C 6.320153 5.196349 4.265720 1.433977 2.792218 24 C 5.542390 4.933601 3.763194 2.452139 2.418940 25 C 4.161018 3.753895 2.487154 3.717392 1.398328 26 C 3.869691 6.254448 5.761961 10.288620 6.767448 27 C 4.877323 7.243318 6.561829 10.530623 7.377983 28 C 6.126863 8.530672 7.910492 11.866276 8.755305 29 C 6.576012 8.989320 8.553991 12.910307 9.549339 30 C 5.870129 8.219028 7.962915 12.723022 9.093145 31 C 4.531429 6.861579 6.611895 11.479367 7.764589 32 H 6.785387 7.984065 7.082202 8.879719 7.163153 33 H 5.739883 7.647388 7.230500 11.273966 8.085408 34 H 2.440859 4.190196 3.175594 7.094742 3.780946 35 H 2.120347 4.267092 4.331986 9.797988 5.703132 36 H 3.489498 1.079292 2.205134 6.597051 2.932767 37 H 4.820240 2.742044 2.723898 4.581619 2.158302 38 H 6.858815 5.066172 4.644152 2.672937 3.401456 39 H 6.184477 5.870672 4.631904 2.673274 3.401496 40 H 3.784520 4.022147 2.686833 4.590175 2.148066 41 H 4.899785 7.145640 6.290698 9.775361 6.920515 42 H 7.639173 10.054592 9.629522 13.928281 10.619142 43 H 6.510890 8.775341 8.659497 13.611564 9.864691 44 H 3.387638 5.160697 5.010479 9.858937 6.122972 45 H 2.569504 3.956031 3.547155 8.105951 4.479164 46 H 2.769336 4.791530 4.198230 8.597377 5.102200 47 H 2.685147 4.464778 4.392184 9.447890 5.588104 48 H 3.436932 5.698769 5.407216 10.257772 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031918 9.070948 9.025999 7.925391 6.718720 27 C 8.702518 9.609470 9.366232 8.152189 7.069813 28 C 10.082621 10.990890 10.725159 9.490168 8.430842 29 C 10.839161 11.846384 11.706895 10.527288 9.387434 30 C 10.316641 11.422765 11.445322 10.360655 9.133126 31 C 8.963110 10.092002 10.174028 9.140611 7.882444 32 H 7.931290 8.369794 8.092931 7.334986 6.839264 33 H 9.088208 10.046311 10.106829 9.216489 8.168012 34 H 5.105321 5.995982 5.839457 4.726938 3.539297 35 H 6.797052 8.065463 8.393868 7.543040 6.170828 36 H 2.929234 4.246294 5.260322 5.271255 4.275209 37 H 1.083876 2.131769 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403496 3.868129 39 H 3.868040 3.403649 2.154311 1.083766 2.145891 40 H 3.390844 3.867316 3.388199 2.140591 1.082823 41 H 8.263965 9.056672 8.681822 7.414870 6.433392 42 H 11.915879 12.912365 12.744497 11.544463 10.426059 43 H 11.040881 12.199087 12.305220 11.267233 10.007215 44 H 7.076881 8.229101 8.540058 7.772032 6.543526 45 H 5.409917 6.503126 6.798024 6.086289 4.904933 46 H 6.455319 7.445007 7.325325 6.172275 4.940624 47 H 6.782560 7.941419 8.097190 7.135599 5.821561 48 H 7.837349 8.942419 8.944946 7.838008 6.554869 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383636 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374712 2.713582 2.389442 1.382162 32 H 5.626619 5.613858 6.430941 7.190862 7.201779 33 H 3.165220 3.688036 4.092689 4.082482 3.605948 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762622 4.037347 4.989097 5.046181 4.094153 36 H 7.308988 8.318968 9.601093 10.029724 9.215607 37 H 8.331592 9.142664 10.508527 11.151146 10.504470 38 H 10.046240 10.630511 12.013678 12.839138 12.369034 39 H 8.149380 8.192230 9.477687 10.607383 10.582126 40 H 5.905117 6.139572 7.478550 8.484837 8.322970 41 H 2.145754 1.081264 2.143871 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163090 43 H 3.407285 3.867059 3.375448 2.163436 1.083323 44 H 2.739800 3.987838 4.920192 4.975294 4.040021 45 H 3.460993 4.488564 5.708034 6.129145 5.423381 46 H 3.319656 3.649093 4.727919 5.433674 5.217487 47 H 4.007904 4.724302 5.633939 5.957156 5.405170 48 H 2.671985 3.194749 3.927416 4.236655 3.850520 31 32 33 34 35 31 C 0.000000 32 H 6.467237 0.000000 33 H 3.108959 4.161364 0.000000 34 H 4.434619 5.022939 4.980578 0.000000 35 H 2.827854 7.126659 4.780449 3.484035 0.000000 36 H 7.860830 8.794917 8.574590 5.230832 5.211450 37 H 9.129038 8.392391 9.261721 5.633109 6.806448 38 H 11.022850 9.122464 10.880898 7.018188 8.931568 39 H 9.437881 7.381555 9.493079 5.012935 8.081826 40 H 7.130850 6.478738 7.590305 2.756975 5.632921 41 H 3.363412 5.279519 4.251052 3.182696 4.521239 42 H 3.383811 7.969287 4.846831 6.933346 6.052363 43 H 2.132492 7.987592 4.103455 6.554138 4.562651 44 H 2.799894 5.158749 2.678207 3.644676 2.561443 45 H 4.098897 4.602186 3.784167 2.559222 3.028747 46 H 4.242288 7.414815 6.258679 2.653978 3.060111 47 H 4.428921 8.595982 6.840338 3.882235 2.514205 48 H 3.069612 7.888015 5.750230 3.754941 2.473951 36 37 38 39 40 36 H 0.000000 37 H 2.317003 0.000000 38 H 4.708607 2.455997 0.000000 39 H 6.282670 4.951682 4.298159 0.000000 40 H 4.744345 4.292281 4.950941 2.470239 0.000000 41 H 8.221589 8.815384 10.100073 7.352280 5.457187 42 H 11.090993 12.233403 13.910306 11.583554 9.503207 43 H 9.723053 11.144891 13.113482 11.541539 9.239443 44 H 6.056356 7.087429 9.032954 8.286905 6.107818 45 H 4.864498 5.513110 7.318971 6.656171 4.598705 46 H 5.799091 6.885525 8.468990 6.399532 4.061842 47 H 5.351751 6.963008 8.869555 7.555279 5.164310 48 H 6.691936 8.110882 9.929654 8.105658 5.719867 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524240 0.000000 44 H 4.478599 5.974396 4.513728 0.000000 45 H 4.571396 7.186903 6.069422 1.770148 0.000000 46 H 3.490853 6.387407 6.050860 4.763308 4.411457 47 H 4.893552 6.870283 5.983384 4.909275 4.829059 48 H 3.557903 5.131731 4.545125 4.417894 4.744959 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772468 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299192 0.0724514 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4531254059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000016 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 4.03D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2808 2689. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000145 0.000000656 0.000000398 2 9 0.000000192 0.000001210 0.000000714 3 9 -0.000000362 0.000000422 -0.000000042 4 8 -0.000000055 0.000000125 -0.000000295 5 7 0.000000471 -0.000000640 0.000000867 6 7 0.000000660 -0.000000715 0.000000202 7 7 0.000001373 -0.000000714 0.000000358 8 7 -0.000000238 0.000000151 -0.000000496 9 7 -0.000000375 -0.000002199 -0.000001019 10 6 0.000000778 -0.000000208 0.000000090 11 6 0.000000701 -0.000000152 0.000000458 12 6 0.000000943 0.000000971 0.000000303 13 6 -0.000000179 -0.000000318 0.000000470 14 6 0.000000074 0.000001173 -0.000000100 15 6 -0.000000935 0.000000578 -0.000000213 16 6 0.000000061 0.000000154 0.000000229 17 6 0.000000136 0.000000188 0.000000176 18 6 -0.000000454 -0.000000148 0.000000338 19 6 -0.000000569 -0.000001585 -0.000001156 20 6 -0.000000356 -0.000000456 -0.000000597 21 6 -0.000000092 -0.000000723 -0.000000092 22 6 -0.000000578 -0.000000949 -0.000000443 23 6 -0.000000075 -0.000001510 -0.000000642 24 6 -0.000000486 -0.000001120 -0.000000999 25 6 -0.000000361 -0.000000720 -0.000000581 26 6 0.000000364 0.000000592 0.000000013 27 6 -0.000000334 0.000000364 0.000000234 28 6 -0.000000220 0.000000650 -0.000000184 29 6 0.000000055 0.000000926 0.000000496 30 6 -0.000000007 0.000001149 0.000000620 31 6 0.000000307 0.000000764 0.000000095 32 1 0.000000922 -0.000001217 0.000000271 33 1 0.000000986 0.000000297 0.000000671 34 1 -0.000000241 -0.000000105 -0.000000129 35 1 0.000000119 0.000000875 0.000000406 36 1 -0.000000117 0.000000238 0.000000069 37 1 0.000000086 -0.000000546 -0.000000145 38 1 -0.000000111 -0.000001233 -0.000000520 39 1 -0.000000587 -0.000001326 -0.000000976 40 1 -0.000000430 -0.000000645 -0.000000563 41 1 -0.000000315 0.000000117 -0.000000068 42 1 -0.000000002 0.000001105 0.000000364 43 1 0.000000250 0.000001429 0.000000761 44 1 0.000000636 0.000000356 0.000000726 45 1 0.000000401 -0.000000018 0.000000229 46 1 -0.000000637 0.000000626 -0.000000187 47 1 -0.000000635 0.000001122 -0.000000064 48 1 -0.000000622 0.000001010 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002199 RMS 0.000000642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000109 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 98 125 DE= 2.23D-11 DEPred=-2.08D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00226 0.00293 0.00431 0.00526 0.00593 Eigenvalues --- 0.00878 0.01054 0.01322 0.01598 0.01669 Eigenvalues --- 0.01841 0.01966 0.02125 0.02132 0.02151 Eigenvalues --- 0.02178 0.02193 0.02223 0.02233 0.02238 Eigenvalues --- 0.02239 0.02248 0.02265 0.02272 0.02285 Eigenvalues --- 0.02292 0.02310 0.02333 0.02382 0.02524 Eigenvalues --- 0.02550 0.02901 0.03266 0.03570 0.04419 Eigenvalues --- 0.04780 0.05090 0.05256 0.05529 0.05578 Eigenvalues --- 0.05711 0.05991 0.06715 0.07047 0.07391 Eigenvalues --- 0.08087 0.08532 0.08588 0.09678 0.12913 Eigenvalues --- 0.15054 0.15716 0.15860 0.15960 0.15991 Eigenvalues --- 0.15998 0.16001 0.16004 0.16010 0.16018 Eigenvalues --- 0.16035 0.16137 0.16472 0.17305 0.17749 Eigenvalues --- 0.19059 0.19638 0.21690 0.22013 0.22211 Eigenvalues --- 0.22735 0.23076 0.23314 0.23595 0.23870 Eigenvalues --- 0.24130 0.24629 0.24966 0.24977 0.25018 Eigenvalues --- 0.25238 0.25718 0.25803 0.26130 0.27223 Eigenvalues --- 0.28477 0.29453 0.29972 0.30389 0.32148 Eigenvalues --- 0.32948 0.33358 0.34288 0.34633 0.34696 Eigenvalues --- 0.34721 0.35030 0.35094 0.35311 0.35521 Eigenvalues --- 0.35548 0.35583 0.35603 0.35646 0.35734 Eigenvalues --- 0.35947 0.36059 0.36105 0.36384 0.37117 Eigenvalues --- 0.38372 0.40839 0.41842 0.42745 0.43242 Eigenvalues --- 0.43625 0.44276 0.45941 0.46138 0.46749 Eigenvalues --- 0.47274 0.47355 0.47604 0.47770 0.48415 Eigenvalues --- 0.48718 0.48821 0.50959 0.52052 0.52183 Eigenvalues --- 0.52922 0.53980 0.55661 0.59222 0.61437 Eigenvalues --- 0.64986 0.67118 1.31223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.34944752D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25829007D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84769 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06221 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 -0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 -0.00000 0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 -0.00000 0.00000 -0.00000 -0.00000 2.25997 A6 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 0.00000 -0.00000 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0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.949378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978054 7.926414 6.673588 2 9 0 -1.989413 10.819165 2.821710 3 9 0 2.367574 9.376284 -0.054891 4 8 0 1.084484 8.418440 4.469835 5 7 0 1.125872 11.197410 5.089304 6 7 0 2.143107 10.918410 5.935847 7 7 0 2.702419 12.622715 4.566923 8 7 0 -0.492323 7.381528 6.489977 9 7 0 3.769269 4.254729 11.990182 10 6 0 3.060288 11.796371 5.583924 11 6 0 1.480541 12.212799 4.284071 12 6 0 -0.101830 10.427943 5.115861 13 6 0 -0.055091 9.191357 4.179647 14 6 0 -1.351170 8.339218 4.373843 15 6 0 -1.368875 7.117868 3.443961 16 6 0 -1.478313 7.879552 5.803318 17 6 0 -2.193845 7.228692 8.034136 18 6 0 -0.874524 7.012763 7.765487 19 6 0 2.985380 4.722548 11.278678 20 6 0 0.121028 6.429867 8.682281 21 6 0 -0.114489 6.371363 10.060185 22 6 0 0.818187 5.810054 10.914169 23 6 0 2.013890 5.301904 10.397291 24 6 0 2.264446 5.361981 9.023825 25 6 0 1.322521 5.922466 8.178017 26 6 0 0.069756 9.649393 2.729938 27 6 0 1.178924 9.295019 1.966153 28 6 0 1.283339 9.734475 0.658320 29 6 0 0.320494 10.524937 0.057868 30 6 0 -0.791305 10.885719 0.808378 31 6 0 -0.893040 10.445740 2.114685 32 1 0 4.018744 11.847725 6.081329 33 1 0 0.825698 12.618028 3.526325 34 1 0 0.912957 7.973625 5.322935 35 1 0 -2.207701 8.974696 4.140633 36 1 0 -2.744112 7.002903 8.934746 37 1 0 -1.027598 6.782108 10.475282 38 1 0 0.628831 5.770805 11.980414 39 1 0 3.191748 4.967836 8.624692 40 1 0 1.511316 5.963690 7.112577 41 1 0 1.953981 8.677620 2.398862 42 1 0 0.440839 10.847482 -0.969070 43 1 0 -1.579811 11.502654 0.394570 44 1 0 -0.929716 11.081076 4.841295 45 1 0 -0.240077 10.104666 6.146838 46 1 0 -0.486699 6.499196 3.616871 47 1 0 -2.259815 6.513971 3.627445 48 1 0 -1.377192 7.427801 2.397706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917559 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647885 4.234222 4.799681 0.000000 5 N 5.481932 3.871699 5.596523 2.847477 0.000000 6 N 5.976838 5.175463 6.190111 3.085405 1.352495 7 N 7.665576 5.320888 5.657967 4.505892 2.188579 8 N 2.551367 5.245456 7.415751 2.764503 4.375088 9 N 9.342045 12.661561 13.163543 9.005564 10.139550 10 C 7.254345 5.838171 6.175185 4.068834 2.084555 11 C 6.630382 4.015134 5.259205 3.819493 1.343580 12 C 4.117867 2.996524 5.825858 2.421320 1.449150 13 C 4.045188 2.869731 4.882091 1.407210 2.499279 14 C 2.847101 2.994430 5.875224 2.438831 3.849270 15 C 3.697796 3.804191 5.594950 2.960215 5.057033 16 C 1.734587 4.218120 7.165869 2.938793 4.277824 17 C 1.718397 6.332668 9.531582 4.986700 5.953426 18 C 2.540047 6.338186 8.789525 4.083499 5.354886 19 C 8.187439 11.551521 12.267385 7.977053 9.148221 20 C 3.984823 7.620118 9.490339 4.756824 6.053813 21 C 4.699705 8.700219 10.839970 6.072896 7.038385 22 C 6.072310 9.922787 11.637821 6.957300 7.940234 23 C 6.758219 10.190978 11.223804 6.761015 7.982499 24 C 6.291560 9.292061 9.927152 5.610087 7.129448 25 C 4.977355 7.977255 8.988981 4.476289 6.115869 26 C 5.273536 2.370014 3.620750 2.360542 3.013030 27 C 6.427557 3.618475 2.346085 2.654380 3.657319 28 C 7.590257 4.070346 1.346305 4.037219 4.668896 29 C 7.835847 3.614009 2.350033 4.948379 5.139669 30 C 6.923876 2.343800 3.605848 4.797115 4.700962 31 C 5.610515 1.356969 4.059852 3.683378 3.672788 32 H 8.042552 6.912380 6.818180 4.792368 3.126616 33 H 6.810657 3.414271 5.070641 4.312044 2.133346 34 H 4.119036 4.772523 5.744944 0.977272 3.239244 35 H 2.847490 2.277998 6.220679 3.355037 4.117419 36 H 2.453657 7.245870 10.610176 6.049571 6.881720 37 H 4.423414 8.706325 11.364044 6.572965 7.289793 38 H 6.768949 10.780677 12.683504 7.976615 8.785356 39 H 7.115227 9.734325 9.769792 5.797419 7.454824 40 H 4.919293 7.364936 7.984458 3.632089 5.624413 41 H 6.569823 4.507258 2.584588 2.261002 3.778040 42 H 8.867452 4.502993 2.590840 5.991345 6.107014 43 H 7.360072 2.554592 4.506142 5.763561 5.427193 44 H 4.183884 2.295709 6.144191 3.359258 2.073761 45 H 3.538187 3.824547 6.766966 2.722160 2.044085 46 H 4.193724 4.642474 5.468670 2.622911 5.180893 47 H 3.433636 4.388282 6.570020 3.939665 5.961083 48 H 4.592880 3.472168 4.882120 3.366739 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445457 6.432306 0.000000 9 N 9.148990 11.236820 7.628256 0.000000 10 C 1.317531 1.358383 5.738712 9.920643 0.000000 11 C 2.200636 1.319478 5.665633 11.311644 2.087733 12 C 2.439810 3.603078 3.364718 10.017498 3.477164 13 C 3.301367 4.419056 2.967201 10.000024 4.296938 14 C 4.615415 5.900611 2.476451 10.045424 5.733861 15 C 5.743486 6.938287 3.180577 10.374776 6.788617 16 C 4.729366 6.442421 1.300655 8.885591 5.999042 17 C 6.068442 8.067866 2.302817 7.749418 7.380593 18 C 5.263816 7.382201 1.381663 6.857085 6.566953 19 C 8.224596 10.370167 6.488163 1.157399 9.081564 20 C 5.637262 7.870903 2.467399 5.383595 6.858457 21 C 6.540836 8.785800 3.729554 4.825826 7.716659 22 C 7.254957 9.500010 4.874468 3.505100 8.323131 23 C 7.174003 9.384111 5.086555 2.591376 8.151169 24 C 6.358005 8.530770 4.254260 3.505678 7.339459 25 C 5.537160 7.735467 2.876108 4.827062 6.652211 26 C 4.023312 4.375622 4.426854 11.337589 4.658115 27 C 4.395852 4.489833 5.188400 11.515015 4.783781 28 C 5.476604 5.062894 6.534336 12.830376 5.627658 29 C 6.166634 5.514147 7.205117 13.913650 6.297643 30 C 5.907857 5.417557 6.682014 13.776850 6.202410 31 C 4.903354 4.866212 5.356598 12.553532 5.430343 32 H 2.098286 2.150987 6.361103 9.624467 1.081058 33 H 3.229561 2.145914 6.159655 12.257498 3.146780 34 H 3.249721 5.038627 1.920255 8.151128 4.392326 35 H 5.092185 6.131806 3.316643 10.936987 6.147898 36 H 6.943305 8.962414 3.345266 7.701446 8.239927 37 H 6.911500 9.106834 4.065524 5.629609 8.110428 38 H 8.082553 10.305740 5.830636 3.487252 9.117813 39 H 6.613537 8.677679 4.894415 3.488349 7.476125 40 H 5.131579 7.227841 2.532284 5.640029 6.225453 41 H 4.191321 4.563378 4.939786 10.716840 4.592945 42 H 7.112006 6.238062 8.277742 14.915933 7.120649 43 H 6.701284 6.082809 7.437762 14.683436 6.967509 44 H 3.265998 3.955292 4.073834 10.944682 4.121077 45 H 2.527106 4.182701 2.756239 9.189194 3.751153 46 H 5.641186 6.969258 3.005541 9.657289 6.671617 47 H 6.641801 7.926105 3.474302 10.554118 7.748229 48 H 6.090591 6.952399 4.187101 11.338873 6.994828 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390897 1.551717 0.000000 14 C 4.799092 2.544448 1.563226 0.000000 15 C 5.897736 3.918833 2.562542 1.535152 0.000000 16 C 5.462596 2.976844 2.526402 1.506936 2.481674 17 C 7.239159 4.809165 4.825289 3.916773 4.665036 18 C 6.686327 4.391017 4.275043 3.672863 4.350979 19 C 10.358230 8.947777 8.922498 8.919793 9.277925 20 C 7.391538 5.362241 5.284938 4.937168 5.489367 21 C 8.368392 6.395493 6.522011 6.142988 6.775335 22 C 9.240782 7.469384 7.586146 7.340207 7.892884 23 C 9.242099 7.658071 7.620212 7.538622 7.942898 24 C 8.367406 6.821687 6.596244 6.599920 6.886148 25 C 7.399735 5.630710 5.345132 5.240329 5.575292 26 C 3.313110 2.515594 1.525464 2.537325 2.998018 27 C 3.738604 3.583924 2.536354 3.621036 3.662674 28 C 4.396254 4.719032 3.806062 4.763664 4.651953 29 C 4.696315 5.076520 4.348397 5.118542 5.091926 30 C 4.359228 4.386268 3.844259 4.417088 4.634285 31 C 3.669144 3.103770 2.557283 3.122677 3.614986 32 H 3.131435 4.463971 5.221955 6.637854 7.638959 33 H 1.080375 2.860665 3.597873 4.874963 5.922390 34 H 4.401362 2.663897 1.930569 2.482076 3.077275 35 H 4.910093 2.738191 2.163838 1.091726 2.153322 36 H 8.162076 5.770306 5.884822 4.952560 5.661555 37 H 8.608964 6.547714 6.810674 6.305303 7.047601 38 H 10.072656 8.327358 8.545168 8.269042 8.869974 39 H 8.617350 7.278209 6.938193 7.076301 7.229239 40 H 6.859501 5.149628 4.633956 4.619266 4.804828 41 H 4.034309 3.830414 2.733403 3.865112 3.816600 42 H 5.526352 6.123471 5.431204 6.168420 6.054745 43 H 4.999828 5.062610 4.689741 5.088637 5.345057 44 H 2.720411 1.089663 2.184900 2.813170 4.225213 45 H 3.297674 1.089281 2.176739 2.737671 4.183383 46 H 6.079510 4.222576 2.784014 2.169331 1.091277 47 H 6.848216 4.710781 3.511999 2.171237 1.091848 48 H 5.883980 4.244499 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933604 3.763194 2.452139 2.418940 25 C 4.161015 3.753899 2.487154 3.717392 1.398328 26 C 3.869693 6.254455 5.761965 10.288616 6.767449 27 C 4.877324 7.243321 6.561830 10.530617 7.377982 28 C 6.126864 8.530675 7.910494 11.866269 8.755304 29 C 6.576014 8.989326 8.553994 12.910302 9.549339 30 C 5.870132 8.219036 7.962919 12.723019 9.093147 31 C 4.531432 6.861588 6.611901 11.479365 7.764592 32 H 6.785375 7.984058 7.082183 8.879664 7.163122 33 H 5.739889 7.647415 7.230508 11.273944 8.085406 34 H 2.440858 4.190198 3.175595 7.094739 3.780945 35 H 2.120347 4.267093 4.331986 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820246 2.742037 2.723898 4.581619 2.158303 38 H 6.858818 5.066167 4.644152 2.672939 3.401457 39 H 6.184473 5.870677 4.631904 2.673275 3.401496 40 H 3.784516 4.022154 2.686835 4.590174 2.148067 41 H 4.899784 7.145640 6.290696 9.775352 6.920511 42 H 7.639175 10.054597 9.629524 13.928275 10.619142 43 H 6.510894 8.775350 8.659502 13.611562 9.864694 44 H 3.387655 5.160729 5.010500 9.858943 6.122988 45 H 2.569507 3.956050 3.547169 8.105958 4.479176 46 H 2.769338 4.791528 4.198235 8.597389 5.102208 47 H 2.685141 4.464763 4.392177 9.447891 5.588100 48 H 3.436932 5.698764 5.407218 10.257782 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031933 9.070960 9.025997 7.925375 6.718703 27 C 8.702530 9.609479 9.366228 8.152170 7.069794 28 C 10.082633 10.990899 10.725154 9.490149 8.430824 29 C 10.839175 11.846395 11.706892 10.527271 9.387418 30 C 10.316657 11.422778 11.445321 10.360640 9.133111 31 C 8.963127 10.092016 10.174028 9.140597 7.882430 32 H 7.931295 8.369789 8.092882 7.334897 6.839182 33 H 9.088239 10.046333 10.106812 9.216437 8.167963 34 H 5.105332 5.995991 5.839455 4.726922 3.539278 35 H 6.797056 8.065466 8.393867 7.543034 6.170822 36 H 2.929227 4.246290 5.260325 5.271262 4.275217 37 H 1.083876 2.131768 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263973 9.056678 8.681815 7.414849 6.433370 42 H 11.915892 12.912375 12.744493 11.544445 10.426042 43 H 11.040898 12.199100 12.305220 11.267219 10.007202 44 H 7.076920 8.229133 8.540067 7.772018 6.543512 45 H 5.409954 6.503157 6.798032 6.086275 4.904916 46 H 6.455322 7.445012 7.325336 6.172294 4.940643 47 H 6.782544 7.941407 8.097190 7.135610 5.821573 48 H 7.837350 8.942423 8.944956 7.838022 6.554882 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626632 5.613872 6.430963 7.190890 7.201808 33 H 3.165198 3.687994 4.092648 4.082457 3.605944 34 H 3.200441 3.617293 4.999641 5.880572 5.636136 35 H 2.762624 4.037351 4.989101 5.046185 4.094156 36 H 7.308995 8.318971 9.601097 10.029730 9.215616 37 H 8.331619 9.142688 10.508551 11.151172 10.504499 38 H 10.046259 10.630527 12.013695 12.839156 12.369055 39 H 8.149352 8.192198 9.477655 10.607353 10.582099 40 H 5.905085 6.139537 7.478517 8.484806 8.322942 41 H 2.145753 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739798 3.987832 4.920186 4.975288 4.040018 45 H 3.460993 4.488565 5.708035 6.129145 5.423380 46 H 3.319643 3.649081 4.727905 5.433658 5.217471 47 H 4.007904 4.724303 5.633940 5.957157 5.405168 48 H 2.671986 3.194756 3.927420 4.236653 3.850510 31 32 33 34 35 31 C 0.000000 32 H 6.467259 0.000000 33 H 3.108959 4.161364 0.000000 34 H 4.434619 5.022920 4.980552 0.000000 35 H 2.827856 7.126655 4.780456 3.484033 0.000000 36 H 7.860841 8.794913 8.574625 5.230834 5.211451 37 H 9.129068 8.392429 9.261786 5.633129 6.806457 38 H 11.022872 9.122481 10.880939 7.018203 8.931573 39 H 9.437855 7.381429 9.492997 5.012909 8.081817 40 H 7.130821 6.478621 7.590223 2.756935 5.632912 41 H 3.363411 5.279524 4.251002 3.182695 4.521242 42 H 3.383811 7.969317 4.846806 6.933346 6.052368 43 H 2.132492 7.987623 4.103465 6.554138 4.562654 44 H 2.799893 5.158749 2.678217 3.644677 2.561447 45 H 4.098895 4.602185 3.784172 2.559226 3.028734 46 H 4.242273 7.414805 6.258649 2.653985 3.060110 47 H 4.428919 8.595975 6.840331 3.882236 2.514209 48 H 3.069603 7.888024 5.750215 3.754953 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316985 0.000000 38 H 4.708599 2.455996 0.000000 39 H 6.282680 4.951682 4.298160 0.000000 40 H 4.744357 4.292282 4.950942 2.470237 0.000000 41 H 8.221589 8.815404 10.100086 7.352246 5.457149 42 H 11.090999 12.233429 13.910325 11.583523 9.503176 43 H 9.723063 11.144921 13.113504 11.541514 9.239416 44 H 6.056390 7.087490 9.032999 8.286873 6.107782 45 H 4.864519 5.513167 7.319014 6.656141 4.598664 46 H 5.799089 6.885522 8.468992 6.399556 4.061871 47 H 5.351733 6.962983 8.869536 7.555300 5.164338 48 H 6.691928 8.110880 9.929655 8.105676 5.719887 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478593 5.974390 4.513726 0.000000 45 H 4.571397 7.186903 6.069419 1.770147 0.000000 46 H 3.490845 6.387391 6.050844 4.763308 4.411458 47 H 4.893554 6.870284 5.983381 4.909282 4.829055 48 H 3.557916 5.131728 4.545112 4.417894 4.744958 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724516 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4532013060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000016 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1111 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2210 1158. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000037 0.000000760 0.000000167 2 9 0.000000461 0.000001050 0.000000625 3 9 -0.000000323 0.000000405 -0.000000087 4 8 -0.000000113 -0.000000120 -0.000000057 5 7 0.000000768 0.000000184 0.000000076 6 7 0.000001050 -0.000000729 0.000000439 7 7 0.000000656 -0.000000487 0.000000455 8 7 -0.000000233 -0.000000018 -0.000000010 9 7 -0.000000589 -0.000002022 -0.000001226 10 6 0.000000889 -0.000000934 0.000000394 11 6 0.000001038 0.000000140 0.000000426 12 6 0.000000179 -0.000000215 0.000000359 13 6 0.000000047 0.000000499 0.000000033 14 6 -0.000000218 0.000000550 0.000000267 15 6 -0.000000528 0.000000878 -0.000000040 16 6 -0.000000233 0.000000500 -0.000000047 17 6 -0.000000031 0.000000273 -0.000000038 18 6 -0.000000105 -0.000000114 -0.000000041 19 6 -0.000000061 -0.000002007 -0.000000595 20 6 -0.000000189 -0.000000495 -0.000000342 21 6 -0.000000079 -0.000000629 -0.000000486 22 6 -0.000000168 -0.000001005 -0.000000478 23 6 -0.000000584 -0.000001202 -0.000000904 24 6 -0.000000503 -0.000001226 -0.000000901 25 6 -0.000000535 -0.000000759 -0.000000518 26 6 -0.000000084 0.000000547 0.000000292 27 6 -0.000000070 0.000000388 -0.000000034 28 6 -0.000000206 0.000000584 0.000000225 29 6 -0.000000020 0.000000952 0.000000289 30 6 0.000000203 0.000001127 0.000000502 31 6 0.000000017 0.000001011 0.000000641 32 1 0.000000997 -0.000001107 0.000000177 33 1 0.000000939 0.000000142 0.000000770 34 1 -0.000000140 -0.000000149 -0.000000149 35 1 -0.000000046 0.000000969 0.000000336 36 1 -0.000000032 0.000000256 0.000000068 37 1 0.000000101 -0.000000443 -0.000000147 38 1 0.000000005 -0.000001175 -0.000000480 39 1 -0.000000663 -0.000001437 -0.000000919 40 1 -0.000000570 -0.000000687 -0.000000574 41 1 -0.000000276 0.000000090 -0.000000176 42 1 -0.000000068 0.000001107 0.000000410 43 1 0.000000282 0.000001414 0.000000720 44 1 0.000000642 0.000000507 0.000000529 45 1 0.000000538 0.000000059 0.000000409 46 1 -0.000000780 0.000000526 -0.000000286 47 1 -0.000000770 0.000001026 -0.000000082 48 1 -0.000000632 0.000001011 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000652 RMS 0.000000141 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 91 98 126 DE= 4.96D-11 DEPred=-2.95D-11 R=-1.68D+00 Trust test=-1.68D+00 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00074 0.00268 0.00374 0.00473 0.00547 Eigenvalues --- 0.00874 0.01035 0.01293 0.01511 0.01667 Eigenvalues --- 0.01841 0.01954 0.02120 0.02127 0.02155 Eigenvalues --- 0.02177 0.02194 0.02220 0.02224 0.02233 Eigenvalues --- 0.02238 0.02244 0.02264 0.02265 0.02282 Eigenvalues --- 0.02291 0.02311 0.02314 0.02369 0.02521 Eigenvalues --- 0.02537 0.02726 0.03206 0.03568 0.04392 Eigenvalues --- 0.04754 0.05002 0.05233 0.05527 0.05575 Eigenvalues --- 0.05730 0.05979 0.06732 0.07041 0.07278 Eigenvalues --- 0.08252 0.08534 0.08724 0.09806 0.13013 Eigenvalues --- 0.15102 0.15652 0.15885 0.15961 0.15982 Eigenvalues --- 0.15994 0.16000 0.16003 0.16004 0.16017 Eigenvalues --- 0.16038 0.16136 0.16527 0.17261 0.17958 Eigenvalues --- 0.19203 0.19585 0.21641 0.21882 0.22016 Eigenvalues --- 0.22581 0.23039 0.23276 0.23527 0.23884 Eigenvalues --- 0.24109 0.24629 0.24964 0.24976 0.25024 Eigenvalues --- 0.25341 0.25556 0.25796 0.25962 0.26860 Eigenvalues --- 0.28473 0.29403 0.30108 0.30405 0.31590 Eigenvalues --- 0.33029 0.33532 0.34262 0.34632 0.34702 Eigenvalues --- 0.34751 0.34974 0.35112 0.35224 0.35523 Eigenvalues --- 0.35542 0.35583 0.35599 0.35637 0.35744 Eigenvalues --- 0.35912 0.36061 0.36182 0.36450 0.37286 Eigenvalues --- 0.38289 0.40776 0.41912 0.42741 0.43415 Eigenvalues --- 0.43675 0.44325 0.45813 0.46128 0.46752 Eigenvalues --- 0.47278 0.47288 0.47533 0.47792 0.48342 Eigenvalues --- 0.48681 0.48814 0.50809 0.51977 0.52158 Eigenvalues --- 0.52911 0.53962 0.55776 0.59885 0.63172 Eigenvalues --- 0.66889 0.70578 1.31050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-4.82716233D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.27208 0.72792 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 0.00000 -0.00000 3.27789 R2 3.24730 0.00000 -0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 -0.00000 0.00000 0.00000 1.84678 R7 2.55584 0.00000 0.00000 -0.00000 0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 -0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 -0.00000 0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 0.00000 2.05844 R21 2.95407 -0.00000 0.00000 -0.00000 0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 0.00000 2.78464 R32 2.70982 0.00000 0.00000 -0.00000 0.00000 2.70982 R33 2.64393 -0.00000 -0.00000 0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 -0.00000 0.00000 0.00000 2.64246 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 0.00000 2.04823 R37 2.64230 0.00000 -0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R40 2.61627 0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 -0.00000 0.00000 2.63154 R44 2.63187 -0.00000 -0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 0.00000 2.61332 R48 2.62497 0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56249 -0.00000 -0.00000 0.00000 -0.00000 1.56249 A2 1.86281 0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 -0.00000 0.00000 0.00000 2.11318 A5 2.25997 -0.00000 0.00000 -0.00000 0.00000 2.25997 A6 1.79151 -0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 0.00000 -0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 0.00000 -0.00000 0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 -0.00000 0.00000 2.12462 A11 2.15215 -0.00000 -0.00000 0.00000 -0.00000 2.15215 A12 1.92917 -0.00000 -0.00000 0.00000 -0.00000 1.92917 A13 2.14576 -0.00000 -0.00000 0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 -0.00000 0.00000 1.96771 A16 1.89735 -0.00000 -0.00000 0.00000 -0.00000 1.89735 A17 1.85714 -0.00000 -0.00000 0.00000 0.00000 1.85714 A18 1.92679 -0.00000 -0.00000 0.00000 0.00000 1.92679 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 0.00000 0.00000 -0.00000 0.00000 1.89647 A21 1.91525 0.00000 0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 0.00000 -0.00000 0.00000 -0.00000 1.92452 A23 1.86985 -0.00000 0.00000 -0.00000 -0.00000 1.86985 A24 1.91186 -0.00000 -0.00000 0.00000 0.00000 1.91186 A25 1.91406 0.00000 0.00000 -0.00000 0.00000 1.91406 A26 1.92793 0.00000 0.00000 -0.00000 0.00000 1.92793 A27 1.94766 0.00000 -0.00000 0.00000 -0.00000 1.94766 A28 1.93272 -0.00000 -0.00000 0.00000 -0.00000 1.93272 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 -0.00000 0.00000 1.90809 A31 1.90145 -0.00000 -0.00000 0.00000 0.00000 1.90145 A32 1.89020 0.00000 0.00000 -0.00000 0.00000 1.89020 A33 1.92382 0.00000 0.00000 -0.00000 0.00000 1.92382 A34 1.92587 0.00000 -0.00000 0.00000 -0.00000 1.92587 A35 1.93359 -0.00000 -0.00000 0.00000 0.00000 1.93359 A36 1.89594 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A73 2.07462 -0.00000 -0.00000 0.00000 -0.00000 2.07462 A74 2.14053 0.00000 0.00000 -0.00000 -0.00000 2.14053 A75 2.06137 -0.00000 -0.00000 0.00000 0.00000 2.06137 A76 2.09964 0.00000 0.00000 -0.00000 -0.00000 2.09964 A77 2.12217 -0.00000 -0.00000 0.00000 -0.00000 2.12217 A78 2.07931 0.00000 0.00000 -0.00000 0.00000 2.07931 A79 2.12245 -0.00000 -0.00000 0.00000 -0.00000 2.12245 A80 2.08142 -0.00000 0.00000 -0.00000 0.00000 2.08142 A81 2.07799 -0.00000 0.00000 0.00000 0.00000 2.07799 A82 2.05365 0.00000 0.00000 -0.00000 -0.00000 2.05365 A83 2.15154 -0.00000 -0.00000 0.00000 -0.00000 2.15154 A84 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14188 -0.00000 -0.00000 0.00000 -0.00000 3.14188 D1 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D2 3.11345 0.00000 0.00000 -0.00000 0.00000 3.11345 D3 0.00683 -0.00000 -0.00000 -0.00000 -0.00000 0.00683 D4 -3.11453 -0.00000 0.00000 0.00000 0.00000 -3.11453 D5 1.27072 -0.00000 -0.00000 0.00001 0.00001 1.27072 D6 -0.83676 0.00000 0.00000 0.00001 0.00001 -0.83675 D7 -2.93556 -0.00000 0.00000 0.00001 0.00001 -2.93556 D8 0.00095 0.00000 -0.00000 0.00000 -0.00000 0.00095 D9 3.11821 0.00000 0.00000 -0.00000 0.00000 3.11821 D10 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D11 -3.13405 0.00000 -0.00000 0.00000 0.00000 -3.13405 D12 -3.11609 -0.00000 -0.00001 0.00000 -0.00000 -3.11610 D13 0.03455 -0.00000 -0.00001 0.00000 -0.00000 0.03455 D14 -1.55947 0.00000 0.00001 -0.00000 0.00000 -1.55947 D15 2.58136 -0.00000 0.00001 -0.00001 0.00000 2.58137 D16 0.54172 0.00000 0.00001 -0.00001 0.00000 0.54172 D17 1.55238 0.00000 0.00001 -0.00001 0.00001 1.55239 D18 -0.58997 0.00000 0.00002 -0.00001 0.00001 -0.58997 D19 -2.62962 0.00000 0.00002 -0.00001 0.00001 -2.62961 D20 -0.00012 0.00000 0.00000 -0.00000 0.00000 -0.00012 D21 3.13439 -0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D23 -3.13513 -0.00000 -0.00000 0.00000 -0.00000 -3.13513 D24 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D25 3.13347 -0.00000 0.00000 -0.00000 0.00000 3.13347 D26 -0.00743 -0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D27 -3.12024 -0.00000 -0.00000 0.00000 -0.00000 -3.12024 D28 0.01302 -0.00000 0.00000 -0.00000 -0.00000 0.01302 D29 -3.14060 0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D30 0.92683 0.00000 0.00001 -0.00000 0.00001 0.92683 D31 3.04194 0.00000 0.00001 -0.00000 0.00001 3.04195 D32 -1.12266 0.00000 0.00001 -0.00000 0.00001 -1.12266 D33 3.05262 0.00000 0.00001 -0.00000 0.00001 3.05263 D34 -1.11545 0.00000 0.00001 -0.00000 0.00001 -1.11544 D35 1.00313 0.00000 0.00001 -0.00000 0.00001 1.00314 D36 -1.14027 0.00000 0.00001 -0.00000 0.00001 -1.14026 D37 0.97485 -0.00000 0.00001 -0.00000 0.00001 0.97486 D38 3.09343 0.00000 0.00001 -0.00000 0.00001 3.09344 D39 -1.05502 -0.00000 0.00000 -0.00000 0.00000 -1.05502 D40 1.07485 0.00000 0.00000 -0.00000 0.00000 1.07486 D41 3.14029 -0.00000 0.00000 -0.00000 0.00000 3.14029 D42 3.11866 -0.00000 0.00000 -0.00000 0.00000 3.11866 D43 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0.00000 -0.00000 0.00000 0.00022 D116 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D117 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 -0.00000 0.00000 -0.00000 -3.14144 D120 0.00061 0.00000 0.00000 -0.00000 0.00000 0.00061 D121 3.13817 -0.00000 0.00000 -0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 -0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 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=-6.239729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978047 7.926437 6.673597 2 9 0 -1.989415 10.819156 2.821703 3 9 0 2.367587 9.376288 -0.054882 4 8 0 1.084488 8.418447 4.469842 5 7 0 1.125861 11.197423 5.089300 6 7 0 2.143102 10.918430 5.935838 7 7 0 2.702392 12.622745 4.566918 8 7 0 -0.492322 7.381524 6.489977 9 7 0 3.769258 4.254692 11.990172 10 6 0 3.060274 11.796401 5.583914 11 6 0 1.480517 12.212819 4.284070 12 6 0 -0.101835 10.427946 5.115861 13 6 0 -0.055088 9.191359 4.179649 14 6 0 -1.351165 8.339214 4.373844 15 6 0 -1.368860 7.117860 3.443967 16 6 0 -1.478309 7.879556 5.803321 17 6 0 -2.193839 7.228714 8.034144 18 6 0 -0.874521 7.012770 7.765490 19 6 0 2.985372 4.722518 11.278670 20 6 0 0.121029 6.429865 8.682282 21 6 0 -0.114475 6.371384 10.060188 22 6 0 0.818199 5.810067 10.914170 23 6 0 2.013885 5.301884 10.397286 24 6 0 2.264427 5.361938 9.023816 25 6 0 1.322505 5.922432 8.178011 26 6 0 0.069760 9.649393 2.729939 27 6 0 1.178932 9.295022 1.966159 28 6 0 1.283349 9.734475 0.658325 29 6 0 0.320501 10.524931 0.057869 30 6 0 -0.791301 10.885711 0.808375 31 6 0 -0.893038 10.445734 2.114683 32 1 0 4.018731 11.847762 6.081315 33 1 0 0.825667 12.618045 3.526328 34 1 0 0.912960 7.973628 5.322939 35 1 0 -2.207699 8.974688 4.140628 36 1 0 -2.744103 7.002934 8.934757 37 1 0 -1.027571 6.782154 10.475290 38 1 0 0.628853 5.770835 11.980418 39 1 0 3.191717 4.967767 8.624678 40 1 0 1.511290 5.963639 7.112568 41 1 0 1.953991 8.677627 2.398871 42 1 0 0.440848 10.847474 -0.969070 43 1 0 -1.579809 11.502641 0.394563 44 1 0 -0.929726 11.081072 4.841296 45 1 0 -0.240077 10.104669 6.146839 46 1 0 -0.486683 6.499193 3.616884 47 1 0 -2.259799 6.513960 3.627449 48 1 0 -1.377173 7.427788 2.397711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917550 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647881 4.234223 4.799680 0.000000 5 N 5.481915 3.871695 5.596519 2.847480 0.000000 6 N 5.976828 5.175460 6.190099 3.085405 1.352495 7 N 7.665558 5.320880 5.657969 4.505903 2.188579 8 N 2.551367 5.245458 7.415750 2.764505 4.375099 9 N 9.342045 12.661568 13.163539 9.005566 10.139580 10 C 7.254332 5.838165 6.175175 4.068840 2.084555 11 C 6.630361 4.015126 5.259211 3.819503 1.343580 12 C 4.117849 2.996526 5.825858 2.421320 1.449150 13 C 4.045181 2.869731 4.882091 1.407210 2.499279 14 C 2.847102 2.994431 5.875224 2.438832 3.849272 15 C 3.697808 3.804194 5.594952 2.960214 5.057034 16 C 1.734586 4.218118 7.165869 2.938793 4.277823 17 C 1.718398 6.332662 9.531581 4.986697 5.953416 18 C 2.540047 6.338186 8.789523 4.083497 5.354890 19 C 8.187439 11.551527 12.267381 7.977054 9.148249 20 C 3.984823 7.620120 9.490336 4.756823 6.053826 21 C 4.699706 8.700215 10.839960 6.072887 7.038381 22 C 6.072311 9.922786 11.637811 6.957293 7.940237 23 C 6.758219 10.190984 11.223800 6.761016 7.982523 24 C 6.291559 9.292072 9.927155 5.610097 7.129490 25 C 4.977353 7.977265 8.988985 4.476301 6.115908 26 C 5.273531 2.370015 3.620750 2.360542 3.013026 27 C 6.427555 3.618475 2.346085 2.654379 3.657316 28 C 7.590256 4.070346 1.346305 4.037218 4.668892 29 C 7.835844 3.614009 2.350033 4.948379 5.139664 30 C 6.923871 2.343800 3.605848 4.797115 4.700957 31 C 5.610509 1.356969 4.059852 3.683378 3.672783 32 H 8.042542 6.912374 6.818166 4.792372 3.126617 33 H 6.810632 3.414261 5.070658 4.312056 2.133346 34 H 4.119033 4.772524 5.744942 0.977273 3.239254 35 H 2.847489 2.277998 6.220678 3.355038 4.117420 36 H 2.453658 7.245864 10.610175 6.049567 6.881708 37 H 4.423416 8.706315 11.364029 6.572949 7.289770 38 H 6.768951 10.780673 12.683491 7.976604 8.785349 39 H 7.115225 9.734341 9.769801 5.797437 7.454882 40 H 4.919290 7.364951 7.984471 3.632113 5.624470 41 H 6.569822 4.507258 2.584588 2.261001 3.778038 42 H 8.867449 4.502992 2.590840 5.991344 6.107009 43 H 7.360066 2.554592 4.506142 5.763561 5.427188 44 H 4.183857 2.295713 6.144195 3.359258 2.073761 45 H 3.538170 3.824553 6.766964 2.722157 2.044085 46 H 4.193735 4.642478 5.468675 2.622909 5.180895 47 H 3.433655 4.388285 6.570022 3.939664 5.961084 48 H 4.592891 3.472173 4.882120 3.366735 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445473 6.432321 0.000000 9 N 9.149030 11.236868 7.628256 0.000000 10 C 1.317531 1.358383 5.738730 9.920694 0.000000 11 C 2.200636 1.319478 5.665645 11.311681 2.087733 12 C 2.439811 3.603078 3.364723 10.017513 3.477164 13 C 3.301366 4.419060 2.967203 10.000029 4.296939 14 C 4.615418 5.900614 2.476449 10.045422 5.733864 15 C 5.743486 6.938291 3.180568 10.374758 6.788619 16 C 4.729370 6.442422 1.300655 8.885591 5.999046 17 C 6.068439 8.067857 2.302817 7.749418 7.380589 18 C 5.263826 7.382208 1.381662 6.857085 6.566964 19 C 8.224634 10.370211 6.488162 1.157399 9.081612 20 C 5.637282 7.870923 2.467398 5.383594 6.858480 21 C 6.540837 8.785799 3.729552 4.825827 7.716661 22 C 7.254966 9.500020 4.874467 3.505100 8.323144 23 C 7.174037 9.384149 5.086555 2.591376 8.151210 24 C 6.358060 8.530831 4.254261 3.505678 7.339524 25 C 5.537212 7.735521 2.876110 4.827062 6.652269 26 C 4.023305 4.375622 4.426855 11.337591 4.658110 27 C 4.395842 4.489836 5.188400 11.515014 4.783775 28 C 5.476592 5.062893 6.534336 12.830374 5.627648 29 C 6.166622 5.514141 7.205117 13.913650 6.297632 30 C 5.907848 5.417548 6.682015 13.776854 6.202400 31 C 4.903347 4.866205 5.356599 12.553537 5.430335 32 H 2.098286 2.150987 6.361123 9.624528 1.081058 33 H 3.229561 2.145914 6.159664 12.257530 3.146780 34 H 3.249731 5.038643 1.920255 8.151130 4.392341 35 H 5.092188 6.131805 3.316644 10.936988 6.147900 36 H 6.943299 8.962400 3.345266 7.701446 8.239919 37 H 6.911481 9.106810 4.065521 5.629610 8.110407 38 H 8.082551 10.305737 5.830634 3.487253 9.117812 39 H 6.613611 8.677762 4.894417 3.488348 7.476213 40 H 5.131650 7.227915 2.532287 5.640030 6.225532 41 H 4.191311 4.563385 4.939785 10.716837 4.592941 42 H 7.111994 6.238056 8.277741 14.915933 7.120636 43 H 6.701276 6.082798 7.437762 14.683441 6.967498 44 H 3.265999 3.955290 4.073835 10.944695 4.121077 45 H 2.527107 4.182700 2.756246 9.189208 3.751154 46 H 5.641185 6.969265 3.005529 9.657265 6.671621 47 H 6.641803 7.926108 3.474292 10.554096 7.748232 48 H 6.090588 6.952402 4.187092 11.338853 6.994827 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390900 1.551717 0.000000 14 C 4.799093 2.544448 1.563227 0.000000 15 C 5.897740 3.918833 2.562542 1.535151 0.000000 16 C 5.462595 2.976840 2.526400 1.506936 2.481674 17 C 7.239147 4.809152 4.825284 3.916773 4.665041 18 C 6.686330 4.391014 4.275042 3.672861 4.350974 19 C 10.358264 8.947791 8.922502 8.919791 9.277907 20 C 7.391551 5.362245 5.284938 4.937166 5.489357 21 C 8.368387 6.395484 6.522004 6.142985 6.775329 22 C 9.240786 7.469381 7.586142 7.340203 7.892875 23 C 9.242127 7.658082 7.620215 7.538620 7.942882 24 C 8.367454 6.821711 6.596255 6.599918 6.886127 25 C 7.399778 5.630734 5.345143 5.240328 5.575273 26 C 3.313112 2.515594 1.525463 2.537325 2.998020 27 C 3.738610 3.583923 2.536353 3.621036 3.662676 28 C 4.396258 4.719032 3.806062 4.763664 4.651956 29 C 4.696315 5.076521 4.348396 5.118542 5.091929 30 C 4.359223 4.386269 3.844259 4.417088 4.634288 31 C 3.669140 3.103770 2.557284 3.122678 3.614990 32 H 3.131435 4.463971 5.221955 6.637857 7.638961 33 H 1.080375 2.860666 3.597879 4.874964 5.922395 34 H 4.401376 2.663900 1.930570 2.482075 3.077268 35 H 4.910092 2.738193 2.163839 1.091726 2.153322 36 H 8.162059 5.770291 5.884817 4.952560 5.661561 37 H 8.608939 6.547691 6.810660 6.305299 7.047601 38 H 10.072649 8.327348 8.545160 8.269039 8.869967 39 H 8.617416 7.278244 6.938210 7.076300 7.229213 40 H 6.859563 5.149664 4.633976 4.619265 4.804802 41 H 4.034319 3.830414 2.733402 3.865113 3.816601 42 H 5.526351 6.123471 5.431204 6.168421 6.054748 43 H 4.999821 5.062612 4.689741 5.088637 5.345061 44 H 2.720409 1.089663 2.184899 2.813167 4.225213 45 H 3.297673 1.089281 2.176739 2.737674 4.183383 46 H 6.079518 4.222575 2.784015 2.169331 1.091277 47 H 6.848219 4.710781 3.511999 2.171237 1.091848 48 H 5.883984 4.244500 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605466 5.699689 0.000000 20 C 3.598319 2.533151 1.473569 4.226195 0.000000 21 C 4.717579 3.027148 2.500937 3.716518 1.399110 22 C 5.973066 4.402212 3.771734 2.451992 2.418991 23 C 6.320152 5.196350 4.265720 1.433977 2.792218 24 C 5.542388 4.933603 3.763193 2.452139 2.418940 25 C 4.161015 3.753897 2.487154 3.717392 1.398328 26 C 3.869692 6.254451 5.761963 10.288619 6.767449 27 C 4.877324 7.243318 6.561828 10.530616 7.377980 28 C 6.126864 8.530673 7.910492 11.866268 8.755302 29 C 6.576013 8.989323 8.553992 12.910302 9.549338 30 C 5.870131 8.219032 7.962918 12.723022 9.093147 31 C 4.531431 6.861583 6.611899 11.479369 7.764592 32 H 6.785381 7.984057 7.082197 8.879720 7.163150 33 H 5.739885 7.647399 7.230508 11.273973 8.085415 34 H 2.440857 4.190194 3.175593 7.094740 3.780945 35 H 2.120347 4.267094 4.331987 9.797988 5.703132 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820244 2.742041 2.723898 4.581619 2.158302 38 H 6.858816 5.066169 4.644152 2.672939 3.401456 39 H 6.184474 5.870675 4.631904 2.673274 3.401496 40 H 3.784517 4.022150 2.686834 4.590174 2.148067 41 H 4.899784 7.145638 6.290694 9.775350 6.920508 42 H 7.639174 10.054595 9.629523 13.928275 10.619141 43 H 6.510892 8.775346 8.659501 13.611566 9.864694 44 H 3.387646 5.160710 5.010494 9.858955 6.122988 45 H 2.569505 3.956037 3.547167 8.105971 4.479180 46 H 2.769337 4.791531 4.198227 8.597366 5.102193 47 H 2.685143 4.464771 4.392173 9.447870 5.588089 48 H 3.436932 5.698768 5.407213 10.257764 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031926 9.070954 9.025999 7.925384 6.718712 27 C 8.702521 9.609471 9.366227 8.152176 7.069801 28 C 10.082625 10.990891 10.725153 9.490154 8.430829 29 C 10.839167 11.846388 11.706892 10.527277 9.387424 30 C 10.316651 11.422773 11.445323 10.360648 9.133119 31 C 8.963121 10.092012 10.174031 9.140606 7.882439 32 H 7.931301 8.369806 8.092931 7.334972 6.839248 33 H 9.088232 10.046334 10.106836 9.216479 8.168001 34 H 5.105324 5.995985 5.839456 4.726931 3.539289 35 H 6.797056 8.065466 8.393868 7.543036 6.170824 36 H 2.929231 4.246292 5.260324 5.271259 4.275213 37 H 1.083876 2.131768 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263963 9.056668 8.681812 7.414854 6.433377 42 H 11.915885 12.912369 12.744492 11.544450 10.426047 43 H 11.040893 12.199097 12.305222 11.267227 10.007209 44 H 7.076908 8.229127 8.540075 7.772039 6.543530 45 H 5.409944 6.503153 6.798043 6.086299 4.904939 46 H 6.455311 7.444998 7.325314 6.172266 4.940617 47 H 6.782542 7.941400 8.097171 7.135583 5.821548 48 H 7.837344 8.942413 8.944939 7.838001 6.554863 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626626 5.613863 6.430950 7.190875 7.201795 33 H 3.165205 3.688008 4.092662 4.082466 3.605944 34 H 3.200441 3.617291 4.999639 5.880571 5.636136 35 H 2.762623 4.037350 4.989100 5.046184 4.094155 36 H 7.308990 8.318968 9.601095 10.029727 9.215612 37 H 8.331605 9.142673 10.508537 11.151159 10.504487 38 H 10.046250 10.630515 12.013683 12.839146 12.369048 39 H 8.149367 8.192211 9.477666 10.607364 10.582112 40 H 5.905101 6.139552 7.478530 8.484819 8.322955 41 H 2.145753 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739801 3.987835 4.920190 4.975293 4.040023 45 H 3.460994 4.488563 5.708034 6.129145 5.423382 46 H 3.319648 3.649086 4.727910 5.433664 5.217477 47 H 4.007905 4.724305 5.633942 5.957159 5.405171 48 H 2.671988 3.194756 3.927422 4.236656 3.850515 31 32 33 34 35 31 C 0.000000 32 H 6.467250 0.000000 33 H 3.108958 4.161364 0.000000 34 H 4.434619 5.022934 4.980566 0.000000 35 H 2.827855 7.126658 4.780452 3.484033 0.000000 36 H 7.860836 8.794909 8.574604 5.230831 5.211451 37 H 9.129056 8.392411 9.261759 5.633116 6.806456 38 H 11.022865 9.122484 10.880930 7.018193 8.931573 39 H 9.437870 7.381530 9.493056 5.012925 8.081820 40 H 7.130836 6.478707 7.590277 2.756960 5.632914 41 H 3.363411 5.279517 4.251019 3.182693 4.521241 42 H 3.383811 7.969301 4.846814 6.933344 6.052367 43 H 2.132492 7.987610 4.103461 6.554138 4.562653 44 H 2.799897 5.158749 2.678214 3.644679 2.561446 45 H 4.098898 4.602185 3.784170 2.559226 3.028742 46 H 4.242278 7.414808 6.258659 2.653975 3.060111 47 H 4.428921 8.595978 6.840334 3.882230 2.514209 48 H 3.069608 7.888022 5.750221 3.754945 2.473951 36 37 38 39 40 36 H 0.000000 37 H 2.316995 0.000000 38 H 4.708603 2.455996 0.000000 39 H 6.282675 4.951682 4.298160 0.000000 40 H 4.744352 4.292282 4.950942 2.470237 0.000000 41 H 8.221587 8.815388 10.100072 7.352258 5.457166 42 H 11.090997 12.233416 13.910314 11.583534 9.503188 43 H 9.723059 11.144910 13.113498 11.541527 9.239428 44 H 6.056369 7.087465 9.032986 8.286904 6.107811 45 H 4.864504 5.513143 7.319002 6.656174 4.598701 46 H 5.799093 6.885518 8.468980 6.399523 4.061837 47 H 5.351744 6.962990 8.869533 7.555265 5.164302 48 H 6.691934 8.110879 9.929648 8.105651 5.719863 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478595 5.974396 4.513731 0.000000 45 H 4.571394 7.186903 6.069422 1.770147 0.000000 46 H 3.490848 6.387397 6.050849 4.763307 4.411456 47 H 4.893555 6.870286 5.983384 4.909280 4.829057 48 H 3.557914 5.131732 4.545118 4.417896 4.744960 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724514 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4529431140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000005 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3606 3357. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2210 1158. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000098 0.000000736 0.000000281 2 9 0.000000443 0.000001093 0.000000702 3 9 -0.000000253 0.000000382 -0.000000125 4 8 -0.000000094 -0.000000177 -0.000000009 5 7 0.000000790 -0.000000001 0.000000457 6 7 0.000000599 -0.000000589 0.000000199 7 7 0.000001203 -0.000000469 0.000000395 8 7 -0.000000337 0.000000193 -0.000000054 9 7 -0.000000495 -0.000002071 -0.000001141 10 6 0.000000844 -0.000000787 0.000000334 11 6 0.000000755 -0.000000291 0.000000571 12 6 0.000000495 0.000000074 0.000000366 13 6 -0.000000009 0.000000422 0.000000001 14 6 -0.000000136 0.000000777 0.000000175 15 6 -0.000000566 0.000000879 -0.000000029 16 6 0.000000117 0.000000135 0.000000016 17 6 -0.000000070 0.000000163 -0.000000002 18 6 -0.000000188 -0.000000084 -0.000000097 19 6 -0.000000354 -0.000001812 -0.000000875 20 6 -0.000000190 -0.000000498 -0.000000353 21 6 -0.000000112 -0.000000735 -0.000000386 22 6 -0.000000124 -0.000001126 -0.000000527 23 6 -0.000000436 -0.000001288 -0.000000790 24 6 -0.000000448 -0.000001160 -0.000000716 25 6 -0.000000497 -0.000000664 -0.000000557 26 6 -0.000000115 0.000000584 0.000000230 27 6 -0.000000119 0.000000393 0.000000017 28 6 -0.000000305 0.000000614 0.000000210 29 6 -0.000000003 0.000000959 0.000000302 30 6 0.000000163 0.000001122 0.000000571 31 6 0.000000151 0.000000891 0.000000506 32 1 0.000000991 -0.000001101 0.000000195 33 1 0.000000906 0.000000228 0.000000640 34 1 -0.000000166 -0.000000112 -0.000000188 35 1 -0.000000018 0.000000989 0.000000320 36 1 -0.000000042 0.000000266 0.000000064 37 1 0.000000060 -0.000000536 -0.000000170 38 1 -0.000000047 -0.000001252 -0.000000521 39 1 -0.000000641 -0.000001322 -0.000000915 40 1 -0.000000531 -0.000000609 -0.000000556 41 1 -0.000000291 0.000000099 -0.000000191 42 1 -0.000000061 0.000001107 0.000000401 43 1 0.000000290 0.000001413 0.000000726 44 1 0.000000620 0.000000499 0.000000528 45 1 0.000000496 0.000000048 0.000000334 46 1 -0.000000760 0.000000545 -0.000000265 47 1 -0.000000778 0.000001032 -0.000000068 48 1 -0.000000639 0.000001040 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000058 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 98 127 DE= -3.46D-11 DEPred=-6.24D-11 R= 5.54D-01 Trust test= 5.54D-01 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00199 0.00291 0.00451 0.00543 0.00612 Eigenvalues --- 0.00874 0.01034 0.01298 0.01546 0.01668 Eigenvalues --- 0.01841 0.01948 0.02116 0.02126 0.02156 Eigenvalues --- 0.02177 0.02194 0.02215 0.02223 0.02233 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02282 Eigenvalues --- 0.02292 0.02312 0.02331 0.02382 0.02520 Eigenvalues --- 0.02548 0.02710 0.03201 0.03565 0.04390 Eigenvalues --- 0.04730 0.05078 0.05231 0.05527 0.05576 Eigenvalues --- 0.05720 0.05995 0.06732 0.07047 0.07321 Eigenvalues --- 0.08242 0.08529 0.08612 0.09761 0.12982 Eigenvalues --- 0.15104 0.15428 0.15835 0.15961 0.15982 Eigenvalues --- 0.15995 0.16000 0.16003 0.16004 0.16017 Eigenvalues --- 0.16037 0.16134 0.16345 0.17198 0.17822 Eigenvalues --- 0.19059 0.19630 0.21472 0.21867 0.22016 Eigenvalues --- 0.22655 0.23046 0.23301 0.23516 0.23865 Eigenvalues --- 0.24098 0.24628 0.24965 0.24972 0.25024 Eigenvalues --- 0.25320 0.25543 0.25796 0.25974 0.26864 Eigenvalues --- 0.28480 0.29406 0.30096 0.30410 0.31302 Eigenvalues --- 0.33028 0.33524 0.34254 0.34632 0.34701 Eigenvalues --- 0.34752 0.34958 0.35086 0.35224 0.35523 Eigenvalues --- 0.35541 0.35580 0.35596 0.35618 0.35743 Eigenvalues --- 0.35914 0.36061 0.36173 0.36426 0.37175 Eigenvalues --- 0.38214 0.40770 0.41927 0.42739 0.43364 Eigenvalues --- 0.43634 0.44341 0.45782 0.46127 0.46751 Eigenvalues --- 0.47207 0.47283 0.47464 0.47793 0.48318 Eigenvalues --- 0.48657 0.48817 0.50438 0.52015 0.52140 Eigenvalues --- 0.52911 0.53952 0.55687 0.59792 0.62920 Eigenvalues --- 0.66058 0.67318 1.31035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-6.39575844D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.63158 0.36842 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 -0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 -0.00000 -0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 -0.00000 -0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 -0.00000 -0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49345 0.00000 0.00000 -0.00000 0.00000 2.49345 R13 2.45788 -0.00000 -0.00000 0.00000 0.00000 2.45788 R14 2.61096 0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 -0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 -0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 -0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 -0.00000 0.00000 0.00000 2.78464 R32 2.70982 0.00000 -0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 -0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 0.00000 -0.00000 0.00000 0.00000 2.61455 R36 2.04823 -0.00000 -0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 -0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 -0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 -0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 -0.00000 -0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 -0.00000 -0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 0.00000 -0.00000 0.00000 0.00000 2.25997 A6 1.79151 -0.00000 -0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 0.00000 -0.00000 0.00000 2.00639 A10 2.12462 0.00000 -0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 -0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96771 -0.00000 -0.00000 0.00000 0.00000 1.96771 A16 1.89735 0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 -0.00000 -0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 -0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 -0.00000 -0.00000 0.00000 0.00000 1.89647 A21 1.91525 0.00000 0.00000 0.00000 0.00000 1.91525 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 0.00000 0.00000 0.00000 0.00000 1.86985 A24 1.91186 0.00000 -0.00000 -0.00000 -0.00000 1.91185 A25 1.91406 -0.00000 -0.00000 0.00000 -0.00000 1.91406 A26 1.92793 -0.00000 -0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 -0.00000 0.00000 -0.00000 0.00000 1.94766 A28 1.93272 0.00000 0.00000 0.00000 0.00000 1.93272 A29 1.88246 0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 0.00000 0.00000 1.90809 A31 1.90145 0.00000 -0.00000 -0.00000 -0.00000 1.90145 A32 1.89020 -0.00000 -0.00000 0.00000 -0.00000 1.89020 A33 1.92382 0.00000 -0.00000 0.00000 0.00000 1.92382 A34 1.92587 -0.00000 0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 -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 0.000064 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.363168D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978050 7.926417 6.673585 2 9 0 -1.989412 10.819163 2.821713 3 9 0 2.367576 9.376295 -0.054893 4 8 0 1.084486 8.418438 4.469833 5 7 0 1.125866 11.197410 5.089307 6 7 0 2.143101 10.918411 5.935850 7 7 0 2.702406 12.622725 4.566935 8 7 0 -0.492321 7.381521 6.489972 9 7 0 3.769265 4.254726 11.990185 10 6 0 3.060278 11.796378 5.583932 11 6 0 1.480530 12.212805 4.284079 12 6 0 -0.101833 10.427937 5.115861 13 6 0 -0.055089 9.191354 4.179644 14 6 0 -1.351167 8.339210 4.373839 15 6 0 -1.368867 7.117861 3.443956 16 6 0 -1.478310 7.879546 5.803313 17 6 0 -2.193841 7.228698 8.034135 18 6 0 -0.874521 7.012763 7.765484 19 6 0 2.985377 4.722544 11.278680 20 6 0 0.121030 6.429867 8.682280 21 6 0 -0.114473 6.371395 10.060187 22 6 0 0.818202 5.810086 10.914172 23 6 0 2.013889 5.301901 10.397292 24 6 0 2.264430 5.361946 9.023822 25 6 0 1.322507 5.922433 8.178013 26 6 0 0.069758 9.649393 2.729937 27 6 0 1.178926 9.295022 1.966151 28 6 0 1.283341 9.734482 0.658320 29 6 0 0.320494 10.524944 0.057870 30 6 0 -0.791304 10.885724 0.808381 31 6 0 -0.893039 10.445741 2.114687 32 1 0 4.018733 11.847736 6.081338 33 1 0 0.825686 12.618034 3.526335 34 1 0 0.912959 7.973620 5.322932 35 1 0 -2.207699 8.974687 4.140627 36 1 0 -2.744106 7.002915 8.934747 37 1 0 -1.027570 6.782167 10.475286 38 1 0 0.628857 5.770862 11.980420 39 1 0 3.191721 4.967774 8.624686 40 1 0 1.511291 5.963633 7.112569 41 1 0 1.953985 8.677623 2.398858 42 1 0 0.440838 10.847492 -0.969068 43 1 0 -1.579811 11.502659 0.394574 44 1 0 -0.929721 11.081068 4.841296 45 1 0 -0.240079 10.104657 6.146838 46 1 0 -0.486693 6.499188 3.616869 47 1 0 -2.259809 6.513966 3.627434 48 1 0 -1.377178 7.427796 2.397701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917550 0.000000 3 F 8.714946 5.416648 0.000000 4 O 4.647882 4.234222 4.799683 0.000000 5 N 5.481920 3.871693 5.596525 2.847480 0.000000 6 N 5.976827 5.175458 6.190113 3.085406 1.352495 7 N 7.665563 5.320883 5.657978 4.505899 2.188579 8 N 2.551367 5.245454 7.415753 2.764504 4.375088 9 N 9.342045 12.661559 13.163552 9.005567 10.139553 10 C 7.254332 5.838166 6.175191 4.068838 2.084555 11 C 6.630369 4.015128 5.259212 3.819499 1.343579 12 C 4.117854 2.996520 5.825859 2.421320 1.449151 13 C 4.045183 2.869729 4.882091 1.407210 2.499280 14 C 2.847101 2.994431 5.875224 2.438831 3.849271 15 C 3.697802 3.804194 5.594950 2.960214 5.057033 16 C 1.734586 4.218117 7.165869 2.938792 4.277822 17 C 1.718397 6.332659 9.531582 4.986698 5.953414 18 C 2.540047 6.338181 8.789526 4.083497 5.354880 19 C 8.187439 11.551519 12.267393 7.977055 9.148224 20 C 3.984823 7.620114 9.490342 4.756824 6.053810 21 C 4.699706 8.700203 10.839964 6.072886 7.038359 22 C 6.072311 9.922774 11.637817 6.957292 7.940212 23 C 6.758219 10.190975 11.223811 6.761017 7.982500 24 C 6.291559 9.292069 9.927169 5.610100 7.129472 25 C 4.977353 7.977263 8.988997 4.476304 6.115893 26 C 5.273532 2.370014 3.620750 2.360543 3.013029 27 C 6.427555 3.618475 2.346085 2.654381 3.657321 28 C 7.590254 4.070346 1.346305 4.037220 4.668897 29 C 7.835842 3.614009 2.350033 4.948381 5.139668 30 C 6.923870 2.343800 3.605848 4.797116 4.700959 31 C 5.610509 1.356969 4.059853 3.683378 3.672784 32 H 8.042541 6.912375 6.818186 4.792372 3.126617 33 H 6.810643 3.414265 5.070650 4.312050 2.133346 34 H 4.119034 4.772522 5.744946 0.977272 3.239248 35 H 2.847488 2.277997 6.220677 3.355037 4.117419 36 H 2.453658 7.245860 10.610176 6.049568 6.881706 37 H 4.423415 8.706299 11.364030 6.572946 7.289748 38 H 6.768951 10.780658 12.683495 7.976602 8.785322 39 H 7.115226 9.734341 9.769819 5.797441 7.454866 40 H 4.919290 7.364954 7.984485 3.632119 5.624461 41 H 6.569822 4.507258 2.584587 2.261005 3.778045 42 H 8.867447 4.502992 2.590841 5.991346 6.107013 43 H 7.360065 2.554593 4.506142 5.763561 5.427189 44 H 4.183868 2.295703 6.144191 3.359258 2.073761 45 H 3.538174 3.824544 6.766966 2.722160 2.044085 46 H 4.193728 4.642479 5.468677 2.622913 5.180898 47 H 3.433647 4.388282 6.570019 3.939666 5.961083 48 H 4.592886 3.472173 4.882115 3.366734 5.264975 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445457 6.432307 0.000000 9 N 9.148994 11.236826 7.628257 0.000000 10 C 1.317530 1.358384 5.738714 9.920648 0.000000 11 C 2.200636 1.319478 5.665634 11.311649 2.087734 12 C 2.439810 3.603079 3.364716 10.017498 3.477164 13 C 3.301366 4.419059 2.967201 10.000027 4.296939 14 C 4.615415 5.900613 2.476451 10.045425 5.733862 15 C 5.743486 6.938290 3.180577 10.374777 6.788619 16 C 4.729364 6.442420 1.300655 8.885592 5.999040 17 C 6.068430 8.067852 2.302816 7.749418 7.380580 18 C 5.263809 7.382195 1.381662 6.857085 6.566946 19 C 8.224599 10.370172 6.488163 1.157399 9.081569 20 C 5.637258 7.870900 2.467399 5.383595 6.858453 21 C 6.540806 8.785770 3.729551 4.825827 7.716627 22 C 7.254932 9.499984 4.874466 3.505099 8.323104 23 C 7.174004 9.384113 5.086555 2.591377 8.151171 24 C 6.358033 8.530801 4.254263 3.505678 7.339491 25 C 5.537189 7.735498 2.876112 4.827062 6.652243 26 C 4.023311 4.375626 4.426855 11.337592 4.658116 27 C 4.395854 4.489841 5.188401 11.515021 4.783785 28 C 5.476604 5.062901 6.534338 12.830382 5.627662 29 C 6.166632 5.514151 7.205117 13.913655 6.297644 30 C 5.907854 5.417556 6.682014 13.776853 6.202408 31 C 4.903350 4.866211 5.356597 12.553533 5.430340 32 H 2.098287 2.150987 6.361106 9.624474 1.081058 33 H 3.229561 2.145915 6.159656 12.257502 3.146781 34 H 3.249724 5.038633 1.920255 8.151130 4.392331 35 H 5.092185 6.131807 3.316644 10.936988 6.147898 36 H 6.943290 8.962396 3.345265 7.701444 8.239910 37 H 6.911450 9.106781 4.065518 5.629610 8.110373 38 H 8.082514 10.305698 5.830633 3.487252 9.117769 39 H 6.613587 8.677734 4.894419 3.488349 7.476182 40 H 5.131635 7.227899 2.532291 5.640031 6.225513 41 H 4.191325 4.563390 4.939788 10.716848 4.592953 42 H 7.112005 6.238066 8.277742 14.915939 7.120650 43 H 6.701280 6.082806 7.437761 14.683438 6.967506 44 H 3.265998 3.955291 4.073831 10.944681 4.121077 45 H 2.527104 4.182699 2.756237 9.189192 3.751151 46 H 5.641189 6.969267 3.005539 9.657289 6.671624 47 H 6.641802 7.926108 3.474305 10.554123 7.748232 48 H 6.090587 6.952400 4.187099 11.338871 6.994826 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390899 1.551717 0.000000 14 C 4.799093 2.544447 1.563227 0.000000 15 C 5.897739 3.918832 2.562542 1.535151 0.000000 16 C 5.462595 2.976840 2.526401 1.506936 2.481675 17 C 7.239146 4.809152 4.825285 3.916772 4.665041 18 C 6.686320 4.391009 4.275041 3.672862 4.350981 19 C 10.358234 8.947777 8.922500 8.919794 9.277925 20 C 7.391534 5.362236 5.284937 4.937168 5.489369 21 C 8.368364 6.395470 6.521999 6.142985 6.775340 22 C 9.240758 7.469365 7.586137 7.340204 7.892888 23 C 9.242100 7.658069 7.620213 7.538622 7.942898 24 C 8.367432 6.821702 6.596256 6.599923 6.886145 25 C 7.399761 5.630727 5.345144 5.240333 5.575289 26 C 3.313113 2.515593 1.525463 2.537325 2.998019 27 C 3.738611 3.583924 2.536354 3.621036 3.662674 28 C 4.396260 4.719032 3.806062 4.763663 4.651954 29 C 4.696318 5.076519 4.348396 5.118541 5.091928 30 C 4.359227 4.386266 3.844258 4.417088 4.634287 31 C 3.669143 3.103767 2.557282 3.122677 3.614989 32 H 3.131435 4.463971 5.221956 6.637855 7.638961 33 H 1.080375 2.860666 3.597876 4.874965 5.922394 34 H 4.401367 2.663898 1.930570 2.482076 3.077273 35 H 4.910094 2.738191 2.163839 1.091727 2.153321 36 H 8.162059 5.770292 5.884818 4.952560 5.661562 37 H 8.608916 6.547675 6.810654 6.305296 7.047608 38 H 10.072618 8.327330 8.545154 8.269038 8.869980 39 H 8.617396 7.278237 6.938213 7.076307 7.229233 40 H 6.859552 5.149663 4.633981 4.619273 4.804819 41 H 4.034319 3.830417 2.733404 3.865113 3.816599 42 H 5.526355 6.123470 5.431204 6.168420 6.054746 43 H 4.999825 5.062608 4.689740 5.088637 5.345061 44 H 2.720410 1.089663 2.184899 2.813168 4.225212 45 H 3.297673 1.089281 2.176739 2.737671 4.183382 46 H 6.079519 4.222577 2.784018 2.169331 1.091277 47 H 6.848218 4.710780 3.511999 2.171237 1.091848 48 H 5.883981 4.244496 2.834321 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737623 6.605466 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717578 3.027148 2.500937 3.716518 1.399110 22 C 5.973065 4.402213 3.771734 2.451992 2.418991 23 C 6.320153 5.196349 4.265720 1.433977 2.792218 24 C 5.542390 4.933602 3.763194 2.452139 2.418940 25 C 4.161017 3.753896 2.487154 3.717393 1.398328 26 C 3.869692 6.254451 5.761963 10.288619 6.767449 27 C 4.877324 7.243319 6.561830 10.530623 7.377983 28 C 6.126864 8.530673 7.910493 11.866276 8.755306 29 C 6.576013 8.989322 8.553993 12.910307 9.549340 30 C 5.870131 8.219031 7.962916 12.723021 9.093146 31 C 4.531430 6.861582 6.611897 11.479366 7.764589 32 H 6.785375 7.984047 7.082178 8.879670 7.163120 33 H 5.739887 7.647401 7.230502 11.273947 8.085402 34 H 2.440858 4.190196 3.175594 7.094741 3.780945 35 H 2.120347 4.267092 4.331986 9.797988 5.703131 36 H 3.489498 1.079292 2.205134 6.597052 2.932768 37 H 4.820242 2.742042 2.723898 4.581620 2.158302 38 H 6.858816 5.066170 4.644152 2.672938 3.401456 39 H 6.184476 5.870673 4.631904 2.673275 3.401496 40 H 3.784520 4.022148 2.686833 4.590175 2.148067 41 H 4.899785 7.145641 6.290698 9.775360 6.920515 42 H 7.639174 10.054594 9.629523 13.928280 10.619143 43 H 6.510892 8.775344 8.659499 13.611564 9.864692 44 H 3.387650 5.160714 5.010492 9.858942 6.122982 45 H 2.569503 3.956036 3.547160 8.105956 4.479169 46 H 2.769337 4.791532 4.198235 8.597389 5.102208 47 H 2.685145 4.464774 4.392185 9.447896 5.588107 48 H 3.436932 5.698769 5.407219 10.257781 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031922 9.070951 9.025999 7.925387 6.718716 27 C 8.702522 9.609473 9.366232 8.152184 7.069809 28 C 10.082625 10.990893 10.725159 9.490164 8.430838 29 C 10.839165 11.846387 11.706895 10.527284 9.387431 30 C 10.316645 11.422768 11.445321 10.360651 9.133123 31 C 8.963114 10.092005 10.174028 9.140608 7.882441 32 H 7.931263 8.369761 8.092886 7.334933 6.839217 33 H 9.088213 10.046310 10.106813 9.216461 8.167987 34 H 5.105323 5.995984 5.839457 4.726933 3.539292 35 H 6.797052 8.065463 8.393868 7.543039 6.170827 36 H 2.929232 4.246293 5.260323 5.271257 4.275211 37 H 1.083876 2.131769 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145892 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263968 9.056674 8.681822 7.414866 6.433387 42 H 11.915883 12.912368 12.744496 11.544459 10.426055 43 H 11.040885 12.199090 12.305219 11.267229 10.007212 44 H 7.076897 8.229114 8.540064 7.772032 6.543526 45 H 5.409928 6.503136 6.798029 6.086289 4.904931 46 H 6.455325 7.445015 7.325335 6.172288 4.940637 47 H 6.782559 7.941420 8.097195 7.135607 5.821570 48 H 7.837353 8.942425 8.944954 7.838018 6.554878 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374712 2.713581 2.389442 1.382162 32 H 5.626633 5.613877 6.430967 7.190891 7.201805 33 H 3.165202 3.688002 4.092656 4.082462 3.605944 34 H 3.200441 3.617294 4.999642 5.880573 5.636136 35 H 2.762622 4.037349 4.989099 5.046183 4.094154 36 H 7.308990 8.318970 9.601095 10.029726 9.215610 37 H 8.331599 9.142671 10.508534 11.151153 10.504477 38 H 10.046245 10.630516 12.013683 12.839143 12.369039 39 H 8.149373 8.192222 9.477680 10.607376 10.582119 40 H 5.905109 6.139564 7.478543 8.484830 8.322963 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375448 2.163437 1.083323 44 H 2.739797 3.987832 4.920185 4.975287 4.040015 45 H 3.460993 4.488566 5.708035 6.129144 5.423378 46 H 3.319650 3.649088 4.727912 5.433666 5.217479 47 H 4.007903 4.724302 5.633939 5.957155 5.405167 48 H 2.671984 3.194751 3.927417 4.236653 3.850513 31 32 33 34 35 31 C 0.000000 32 H 6.467257 0.000000 33 H 3.108958 4.161364 0.000000 34 H 4.434618 5.022925 4.980558 0.000000 35 H 2.827854 7.126656 4.780455 3.484034 0.000000 36 H 7.860834 8.794897 8.574608 5.230832 5.211449 37 H 9.129045 8.392374 9.261739 5.633113 6.806449 38 H 11.022856 9.122435 10.880904 7.018192 8.931568 39 H 9.437874 7.381493 9.493039 5.012928 8.081824 40 H 7.130843 6.478686 7.590270 2.756965 5.632920 41 H 3.363411 5.279532 4.251012 3.182697 4.521241 42 H 3.383811 7.969319 4.846811 6.933347 6.052365 43 H 2.132492 7.987619 4.103462 6.554138 4.562652 44 H 2.799889 5.158748 2.678216 3.644678 2.561445 45 H 4.098894 4.602183 3.784171 2.559226 3.028736 46 H 4.242280 7.414812 6.258659 2.653984 3.060111 47 H 4.428918 8.595978 6.840332 3.882237 2.514206 48 H 3.069605 7.888023 5.750217 3.754947 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316999 0.000000 38 H 4.708605 2.455997 0.000000 39 H 6.282672 4.951682 4.298159 0.000000 40 H 4.744348 4.292281 4.950942 2.470238 0.000000 41 H 8.221590 8.815390 10.100077 7.352273 5.457179 42 H 11.090996 12.233410 13.910311 11.583547 9.503200 43 H 9.723056 11.144898 13.113487 11.541533 9.239437 44 H 6.056374 7.087451 9.032970 8.286899 6.107812 45 H 4.864504 5.513125 7.318984 6.656167 4.598698 46 H 5.799093 6.885529 8.468997 6.399547 4.061857 47 H 5.351746 6.963004 8.869554 7.555291 5.164323 48 H 6.691934 8.110884 9.929659 8.105670 5.719879 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524240 0.000000 44 H 4.478595 5.974389 4.513723 0.000000 45 H 4.571400 7.186902 6.069417 1.770148 0.000000 46 H 3.490851 6.387399 6.050852 4.763309 4.411459 47 H 4.893554 6.870282 5.983380 4.909279 4.829055 48 H 3.557908 5.131728 4.545117 4.417892 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299191 0.0724516 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4533073017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000022 -0.000004 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3510 3340. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1333 708. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000119 0.000000680 0.000000330 2 9 0.000000187 0.000001163 0.000000627 3 9 -0.000000392 0.000000435 -0.000000022 4 8 -0.000000128 0.000000126 -0.000000261 5 7 0.000000525 -0.000000565 0.000000576 6 7 0.000000727 -0.000000586 0.000000216 7 7 0.000001141 -0.000000646 0.000000490 8 7 -0.000000207 -0.000000021 -0.000000419 9 7 -0.000000356 -0.000002226 -0.000001028 10 6 0.000000947 -0.000000453 0.000000164 11 6 0.000000788 -0.000000032 0.000000475 12 6 0.000000736 0.000000650 0.000000364 13 6 -0.000000050 -0.000000043 0.000000431 14 6 -0.000000094 0.000000847 -0.000000004 15 6 -0.000000818 0.000000658 -0.000000164 16 6 -0.000000038 0.000000506 0.000000253 17 6 0.000000028 0.000000305 0.000000112 18 6 -0.000000303 -0.000000097 0.000000094 19 6 -0.000000746 -0.000001507 -0.000001260 20 6 -0.000000304 -0.000000483 -0.000000519 21 6 -0.000000067 -0.000000719 -0.000000134 22 6 -0.000000317 -0.000001074 -0.000000536 23 6 -0.000000124 -0.000001477 -0.000000654 24 6 -0.000000521 -0.000001135 -0.000000761 25 6 -0.000000309 -0.000000762 -0.000000557 26 6 0.000000302 0.000000573 0.000000126 27 6 -0.000000262 0.000000383 0.000000181 28 6 -0.000000164 0.000000627 -0.000000079 29 6 0.000000007 0.000000922 0.000000438 30 6 0.000000054 0.000001116 0.000000578 31 6 0.000000278 0.000000901 0.000000236 32 1 0.000000949 -0.000001186 0.000000221 33 1 0.000000959 0.000000230 0.000000667 34 1 -0.000000173 -0.000000141 -0.000000127 35 1 0.000000039 0.000000860 0.000000418 36 1 -0.000000094 0.000000224 0.000000062 37 1 0.000000057 -0.000000526 -0.000000138 38 1 -0.000000110 -0.000001241 -0.000000538 39 1 -0.000000622 -0.000001322 -0.000000967 40 1 -0.000000461 -0.000000609 -0.000000583 41 1 -0.000000287 0.000000113 -0.000000075 42 1 -0.000000025 0.000001093 0.000000382 43 1 0.000000244 0.000001410 0.000000744 44 1 0.000000648 0.000000367 0.000000674 45 1 0.000000440 0.000000024 0.000000299 46 1 -0.000000676 0.000000588 -0.000000228 47 1 -0.000000666 0.000001077 -0.000000075 48 1 -0.000000624 0.000000971 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002226 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000085 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 98 128 DE= -2.09D-11 DEPred=-4.36D-12 R= 4.79D+00 Trust test= 4.79D+00 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00155 0.00293 0.00449 0.00545 0.00585 Eigenvalues --- 0.00878 0.01040 0.01312 0.01591 0.01667 Eigenvalues --- 0.01841 0.01958 0.02123 0.02129 0.02159 Eigenvalues --- 0.02177 0.02194 0.02221 0.02225 0.02233 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02283 Eigenvalues --- 0.02294 0.02312 0.02332 0.02376 0.02522 Eigenvalues --- 0.02544 0.02866 0.03205 0.03564 0.04384 Eigenvalues --- 0.04737 0.05067 0.05245 0.05528 0.05575 Eigenvalues --- 0.05720 0.05988 0.06734 0.07049 0.07321 Eigenvalues --- 0.08261 0.08533 0.08611 0.09759 0.12984 Eigenvalues --- 0.15104 0.15548 0.15860 0.15961 0.15982 Eigenvalues --- 0.15995 0.16000 0.16003 0.16004 0.16017 Eigenvalues --- 0.16037 0.16134 0.16417 0.17252 0.17866 Eigenvalues --- 0.19073 0.19622 0.21691 0.21866 0.22016 Eigenvalues --- 0.22675 0.23053 0.23296 0.23523 0.23866 Eigenvalues --- 0.24101 0.24629 0.24964 0.24972 0.25024 Eigenvalues --- 0.25319 0.25536 0.25795 0.26015 0.26870 Eigenvalues --- 0.28497 0.29403 0.30093 0.30419 0.31391 Eigenvalues --- 0.33025 0.33526 0.34254 0.34632 0.34703 Eigenvalues --- 0.34752 0.34964 0.35087 0.35222 0.35523 Eigenvalues --- 0.35541 0.35580 0.35597 0.35620 0.35743 Eigenvalues --- 0.35913 0.36062 0.36174 0.36422 0.37181 Eigenvalues --- 0.38238 0.40775 0.41939 0.42739 0.43367 Eigenvalues --- 0.43645 0.44341 0.45800 0.46129 0.46751 Eigenvalues --- 0.47237 0.47283 0.47468 0.47802 0.48336 Eigenvalues --- 0.48676 0.48815 0.50520 0.52005 0.52138 Eigenvalues --- 0.52913 0.53955 0.55709 0.59806 0.62974 Eigenvalues --- 0.66488 0.67569 1.31070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.31124349D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59187 0.40813 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 -0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 -0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 0.00000 -0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 -0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 -0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 -0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 -0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -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 0.000121 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.918821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978049 7.926432 6.673597 2 9 0 -1.989416 10.819157 2.821702 3 9 0 2.367583 9.376284 -0.054886 4 8 0 1.084487 8.418448 4.469841 5 7 0 1.125866 11.197421 5.089300 6 7 0 2.143102 10.918428 5.935844 7 7 0 2.702407 12.622731 4.566915 8 7 0 -0.492321 7.381529 6.489979 9 7 0 3.769260 4.254696 11.990173 10 6 0 3.060280 11.796391 5.583918 11 6 0 1.480531 12.212810 4.284064 12 6 0 -0.101833 10.427950 5.115859 13 6 0 -0.055089 9.191361 4.179648 14 6 0 -1.351167 8.339219 4.373846 15 6 0 -1.368868 7.117866 3.443968 16 6 0 -1.478310 7.879558 5.803323 17 6 0 -2.193840 7.228708 8.034144 18 6 0 -0.874521 7.012770 7.765492 19 6 0 2.985374 4.722522 11.278672 20 6 0 0.121029 6.429867 8.682283 21 6 0 -0.114485 6.371364 10.060187 22 6 0 0.818189 5.810047 10.914169 23 6 0 2.013886 5.301887 10.397288 24 6 0 2.264439 5.361964 9.023821 25 6 0 1.322517 5.922457 8.178016 26 6 0 0.069758 9.649393 2.729938 27 6 0 1.178929 9.295020 1.966157 28 6 0 1.283345 9.734472 0.658323 29 6 0 0.320497 10.524927 0.057866 30 6 0 -0.791304 10.885708 0.808372 31 6 0 -0.893040 10.445733 2.114681 32 1 0 4.018735 11.847750 6.081323 33 1 0 0.825686 12.618035 3.526318 34 1 0 0.912959 7.973632 5.322940 35 1 0 -2.207699 8.974695 4.140633 36 1 0 -2.744106 7.002925 8.934756 37 1 0 -1.027590 6.782115 10.475287 38 1 0 0.628835 5.770798 11.980414 39 1 0 3.191738 4.967811 8.624685 40 1 0 1.511310 5.963680 7.112575 41 1 0 1.953988 8.677627 2.398869 42 1 0 0.440842 10.847469 -0.969074 43 1 0 -1.579813 11.502638 0.394560 44 1 0 -0.929721 11.081079 4.841291 45 1 0 -0.240080 10.104675 6.146836 46 1 0 -0.486690 6.499198 3.616880 47 1 0 -2.259805 6.513967 3.627454 48 1 0 -1.377184 7.427795 2.397712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917554 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647883 4.234223 4.799681 0.000000 5 N 5.481923 3.871701 5.596521 2.847478 0.000000 6 N 5.976830 5.175465 6.190108 3.085405 1.352495 7 N 7.665566 5.320888 5.657965 4.505894 2.188579 8 N 2.551367 5.245459 7.415751 2.764505 4.375096 9 N 9.342045 12.661570 13.163541 9.005567 10.139576 10 C 7.254336 5.838172 6.175181 4.068836 2.084555 11 C 6.630371 4.015134 5.259204 3.819495 1.343580 12 C 4.117858 2.996526 5.825857 2.421320 1.449150 13 C 4.045184 2.869731 4.882091 1.407210 2.499279 14 C 2.847102 2.994429 5.875225 2.438832 3.849270 15 C 3.697803 3.804189 5.594952 2.960216 5.057033 16 C 1.734587 4.218120 7.165869 2.938793 4.277823 17 C 1.718398 6.332666 9.531582 4.986699 5.953422 18 C 2.540047 6.338188 8.789525 4.083498 5.354891 19 C 8.187439 11.551529 12.267383 7.977056 9.148246 20 C 3.984823 7.620122 9.490337 4.756824 6.053825 21 C 4.699705 8.700224 10.839968 6.072895 7.038396 22 C 6.072311 9.922794 11.637819 6.957301 7.940249 23 C 6.758219 10.190986 11.223802 6.761018 7.982520 24 C 6.291560 9.292067 9.927151 5.610091 7.129471 25 C 4.977354 7.977259 8.988980 4.476292 6.115888 26 C 5.273534 2.370015 3.620750 2.360542 3.013029 27 C 6.427557 3.618475 2.346085 2.654380 3.657317 28 C 7.590257 4.070346 1.346305 4.037219 4.668895 29 C 7.835845 3.614009 2.350033 4.948379 5.139669 30 C 6.923873 2.343800 3.605848 4.797116 4.700963 31 C 5.610512 1.356969 4.059852 3.683378 3.672789 32 H 8.042543 6.912381 6.818175 4.792369 3.126616 33 H 6.810646 3.414271 5.070642 4.312046 2.133346 34 H 4.119034 4.772524 5.744943 0.977273 3.239249 35 H 2.847490 2.277996 6.220680 3.355037 4.117419 36 H 2.453657 7.245868 10.610176 6.049569 6.881715 37 H 4.423415 8.706330 11.364042 6.572963 7.289798 38 H 6.768950 10.780685 12.683502 7.976615 8.785370 39 H 7.115227 9.734332 9.769791 5.797425 7.454852 40 H 4.919292 7.364939 7.984458 3.632094 5.624433 41 H 6.569823 4.507258 2.584588 2.261002 3.778038 42 H 8.867451 4.502992 2.590840 5.991345 6.107014 43 H 7.360069 2.554592 4.506142 5.763561 5.427194 44 H 4.183872 2.295712 6.144191 3.359258 2.073761 45 H 3.538176 3.824549 6.766965 2.722159 2.044085 46 H 4.193731 4.642471 5.468671 2.622910 5.180893 47 H 3.433645 4.388281 6.570023 3.939664 5.961083 48 H 4.592885 3.472165 4.882123 3.366740 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445467 6.432314 0.000000 9 N 9.149023 11.236856 7.628256 0.000000 10 C 1.317531 1.358383 5.738722 9.920682 0.000000 11 C 2.200636 1.319478 5.665640 11.311674 2.087733 12 C 2.439811 3.603077 3.364724 10.017516 3.477164 13 C 3.301367 4.419056 2.967203 10.000031 4.296938 14 C 4.615416 5.900611 2.476450 10.045424 5.733862 15 C 5.743487 6.938287 3.180572 10.374764 6.788618 16 C 4.729367 6.442421 1.300655 8.885591 5.999043 17 C 6.068440 8.067862 2.302817 7.749418 7.380590 18 C 5.263822 7.382207 1.381663 6.857085 6.566960 19 C 8.224626 10.370200 6.488163 1.157399 9.081600 20 C 5.637277 7.870917 2.467399 5.383595 6.858473 21 C 6.540848 8.785813 3.729555 4.825827 7.716673 22 C 7.254975 9.500030 4.874468 3.505100 8.323152 23 C 7.174030 9.384139 5.086555 2.591376 8.151199 24 C 6.358035 8.530801 4.254260 3.505677 7.339492 25 C 5.537185 7.735491 2.876108 4.827062 6.652238 26 C 4.023311 4.375622 4.426856 11.337593 4.658114 27 C 4.395850 4.489831 5.188400 11.515016 4.783779 28 C 5.476601 5.062892 6.534337 12.830377 5.627655 29 C 6.166632 5.514145 7.205117 13.913653 6.297641 30 C 5.907857 5.417556 6.682015 13.776856 6.202410 31 C 4.903354 4.866211 5.356600 12.553539 5.430343 32 H 2.098286 2.150987 6.361114 9.624511 1.081058 33 H 3.229561 2.145914 6.159661 12.257525 3.146780 34 H 3.249727 5.038633 1.920255 8.151131 4.392333 35 H 5.092185 6.131805 3.316644 10.936988 6.147897 36 H 6.943301 8.962408 3.345266 7.701446 8.239922 37 H 6.911506 9.106840 4.065524 5.629609 8.110434 38 H 8.082569 10.305758 5.830636 3.487253 9.117832 39 H 6.613573 8.677715 4.894415 3.488348 7.476166 40 H 5.131606 7.227866 2.532283 5.640029 6.225481 41 H 4.191317 4.563376 4.939786 10.716839 4.592941 42 H 7.112004 6.238061 8.277742 14.915935 7.120647 43 H 6.701285 6.082809 7.437763 14.683443 6.967509 44 H 3.265998 3.955292 4.073839 10.944700 4.121077 45 H 2.527106 4.182701 2.756247 9.189214 3.751154 46 H 5.641186 6.969258 3.005534 9.657274 6.671618 47 H 6.641802 7.926105 3.474294 10.554099 7.748230 48 H 6.090592 6.952400 4.187097 11.338861 6.994829 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390897 1.551717 0.000000 14 C 4.799091 2.544448 1.563226 0.000000 15 C 5.897736 3.918833 2.562542 1.535152 0.000000 16 C 5.462596 2.976843 2.526401 1.506936 2.481674 17 C 7.239155 4.809161 4.825288 3.916773 4.665038 18 C 6.686331 4.391020 4.275044 3.672862 4.350976 19 C 10.358257 8.947794 8.922504 8.919792 9.277913 20 C 7.391549 5.362249 5.284940 4.937167 5.489361 21 C 8.368402 6.395501 6.522013 6.142989 6.775330 22 C 9.240798 7.469395 7.586150 7.340206 7.892877 23 C 9.242122 7.658086 7.620217 7.538621 7.942887 24 C 8.367430 6.821702 6.596249 6.599918 6.886136 25 C 7.399754 5.630723 5.345136 5.240327 5.575281 26 C 3.313109 2.515594 1.525464 2.537325 2.998018 27 C 3.738603 3.583923 2.536354 3.621037 3.662676 28 C 4.396253 4.719032 3.806062 4.763664 4.651954 29 C 4.696315 5.076521 4.348397 5.118542 5.091926 30 C 4.359228 4.386269 3.844259 4.417087 4.634283 31 C 3.669145 3.103771 2.557284 3.122677 3.614985 32 H 3.131435 4.463971 5.221955 6.637855 7.638960 33 H 1.080374 2.860665 3.597874 4.874962 5.922390 34 H 4.401367 2.663900 1.930569 2.482075 3.077272 35 H 4.910092 2.738190 2.163838 1.091726 2.153322 36 H 8.162069 5.770301 5.884820 4.952560 5.661558 37 H 8.608970 6.547718 6.810675 6.305304 7.047599 38 H 10.072671 8.327368 8.545172 8.269043 8.869967 39 H 8.617379 7.278227 6.938200 7.076299 7.229225 40 H 6.859522 5.149642 4.633961 4.619263 4.804815 41 H 4.034308 3.830413 2.733403 3.865114 3.816603 42 H 5.526352 6.123471 5.431204 6.168420 6.054744 43 H 4.999829 5.062612 4.689741 5.088636 5.345055 44 H 2.720410 1.089663 2.184900 2.813169 4.225212 45 H 3.297674 1.089281 2.176739 2.737671 4.183382 46 H 6.079510 4.222575 2.784013 2.169330 1.091277 47 H 6.848216 4.710781 3.511998 2.171237 1.091848 48 H 5.883981 4.244499 2.834325 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699689 0.000000 20 C 3.598320 2.533151 1.473568 4.226195 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542387 4.933604 3.763194 2.452139 2.418940 25 C 4.161014 3.753899 2.487154 3.717392 1.398328 26 C 3.869693 6.254454 5.761965 10.288621 6.767451 27 C 4.877324 7.243320 6.561830 10.530618 7.377982 28 C 6.126864 8.530675 7.910493 11.866270 8.755304 29 C 6.576014 8.989325 8.553994 12.910304 9.549340 30 C 5.870132 8.219035 7.962920 12.723024 9.093149 31 C 4.531432 6.861587 6.611902 11.479371 7.764594 32 H 6.785377 7.984056 7.082190 8.879704 7.163139 33 H 5.739888 7.647410 7.230512 11.273968 8.085416 34 H 2.440857 4.190195 3.175595 7.094742 3.780946 35 H 2.120347 4.267093 4.331987 9.797988 5.703132 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820247 2.742037 2.723899 4.581619 2.158303 38 H 6.858818 5.066167 4.644152 2.672939 3.401457 39 H 6.184472 5.870677 4.631904 2.673274 3.401496 40 H 3.784515 4.022154 2.686835 4.590174 2.148067 41 H 4.899784 7.145640 6.290696 9.775352 6.920510 42 H 7.639175 10.054597 9.629524 13.928277 10.619142 43 H 6.510893 8.775349 8.659502 13.611568 9.864696 44 H 3.387653 5.160724 5.010503 9.858960 6.122996 45 H 2.569506 3.956045 3.547173 8.105977 4.479186 46 H 2.769338 4.791530 4.198231 8.597374 5.102199 47 H 2.685140 4.464765 4.392172 9.447874 5.588090 48 H 3.436932 5.698765 5.407215 10.257771 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398244 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031934 9.070962 9.026001 7.925379 6.718706 27 C 8.702529 9.609479 9.366228 8.152171 7.069795 28 C 10.082633 10.990899 10.725155 9.490150 8.430824 29 C 10.839176 11.846396 11.706894 10.527272 9.387418 30 C 10.316660 11.422781 11.445324 10.360643 9.133113 31 C 8.963130 10.092020 10.174033 9.140602 7.882433 32 H 7.931310 8.369812 8.092916 7.334935 6.839212 33 H 9.088249 10.046347 10.106832 9.216459 8.167980 34 H 5.105332 5.995992 5.839458 4.726926 3.539282 35 H 6.797058 8.065468 8.393868 7.543034 6.170822 36 H 2.929227 4.246290 5.260325 5.271262 4.275217 37 H 1.083876 2.131768 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155119 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263971 9.056676 8.681814 7.414849 6.433370 42 H 11.915893 12.912376 12.744494 11.544445 10.426042 43 H 11.040901 12.199105 12.305224 11.267222 10.007204 44 H 7.076928 8.229144 8.540081 7.772033 6.543523 45 H 5.409963 6.503170 6.798049 6.086293 4.904931 46 H 6.455314 7.445002 7.325323 6.172278 4.940629 47 H 6.782536 7.941396 8.097174 7.135592 5.821558 48 H 7.837346 8.942416 8.944946 7.838010 6.554872 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626631 5.613869 6.430960 7.190888 7.201806 33 H 3.165199 3.687995 4.092649 4.082459 3.605945 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762624 4.037351 4.989102 5.046185 4.094156 36 H 7.308993 8.318970 9.601096 10.029729 9.215614 37 H 8.331620 9.142687 10.508550 11.151173 10.504502 38 H 10.046262 10.630527 12.013695 12.839158 12.369059 39 H 8.149356 8.192200 9.477656 10.607354 10.582102 40 H 5.905087 6.139538 7.478517 8.484806 8.322942 41 H 2.145753 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144059 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739799 3.987832 4.920186 4.975289 4.040020 45 H 3.460994 4.488564 5.708035 6.129145 5.423381 46 H 3.319643 3.649081 4.727905 5.433657 5.217469 47 H 4.007904 4.724305 5.633942 5.957157 5.405168 48 H 2.671987 3.194759 3.927423 4.236653 3.850509 31 32 33 34 35 31 C 0.000000 32 H 6.467259 0.000000 33 H 3.108960 4.161364 0.000000 34 H 4.434619 5.022926 4.980557 0.000000 35 H 2.827855 7.126655 4.780453 3.484033 0.000000 36 H 7.860839 8.794909 8.574618 5.230832 5.211451 37 H 9.129071 8.392436 9.261791 5.633128 6.806461 38 H 11.022877 9.122502 10.880954 7.018203 8.931576 39 H 9.437860 7.381475 9.493022 5.012915 8.081817 40 H 7.130824 6.478653 7.590241 2.756941 5.632910 41 H 3.363411 5.279520 4.251002 3.182694 4.521243 42 H 3.383811 7.969315 4.846808 6.933345 6.052368 43 H 2.132492 7.987623 4.103467 6.554138 4.562653 44 H 2.799895 5.158749 2.678216 3.644679 2.561445 45 H 4.098897 4.602185 3.784171 2.559228 3.028734 46 H 4.242271 7.414806 6.258649 2.653980 3.060110 47 H 4.428918 8.595975 6.840331 3.882232 2.514210 48 H 3.069602 7.888026 5.750216 3.754951 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316985 0.000000 38 H 4.708599 2.455995 0.000000 39 H 6.282680 4.951682 4.298160 0.000000 40 H 4.744358 4.292282 4.950942 2.470237 0.000000 41 H 8.221589 8.815402 10.100084 7.352247 5.457151 42 H 11.090999 12.233430 13.910326 11.583524 9.503176 43 H 9.723062 11.144925 13.113509 11.541517 9.239417 44 H 6.056384 7.087495 9.033010 8.286890 6.107793 45 H 4.864513 5.513172 7.319026 6.656161 4.598680 46 H 5.799092 6.885518 8.468982 6.399538 4.061855 47 H 5.351736 6.962979 8.869526 7.555279 5.164320 48 H 6.691930 8.110878 9.929650 8.105663 5.719875 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478592 5.974392 4.513728 0.000000 45 H 4.571396 7.186903 6.069420 1.770147 0.000000 46 H 3.490847 6.387390 6.050841 4.763307 4.411458 47 H 4.893557 6.870284 5.983380 4.909281 4.829054 48 H 3.557920 5.131729 4.545110 4.417894 4.744958 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724515 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4528321623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000030 0.000000 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3510 3340. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1333 708. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000037 0.000000733 0.000000194 2 9 0.000000462 0.000001076 0.000000650 3 9 -0.000000327 0.000000397 -0.000000096 4 8 -0.000000182 -0.000000135 -0.000000008 5 7 0.000000890 0.000000074 0.000000229 6 7 0.000000635 -0.000000510 0.000000209 7 7 0.000000970 -0.000000312 0.000000427 8 7 -0.000000231 0.000000057 0.000000094 9 7 -0.000000541 -0.000002008 -0.000001169 10 6 0.000000933 -0.000001077 0.000000423 11 6 0.000000863 -0.000000182 0.000000577 12 6 0.000000320 -0.000000117 0.000000407 13 6 0.000000096 0.000000591 -0.000000040 14 6 -0.000000270 0.000000518 0.000000231 15 6 -0.000000458 0.000000911 -0.000000011 16 6 -0.000000084 0.000000421 -0.000000030 17 6 -0.000000107 0.000000197 -0.000000016 18 6 -0.000000060 -0.000000037 -0.000000269 19 6 -0.000000192 -0.000001948 -0.000000730 20 6 -0.000000190 -0.000000537 -0.000000280 21 6 -0.000000104 -0.000000637 -0.000000493 22 6 -0.000000071 -0.000001059 -0.000000486 23 6 -0.000000520 -0.000001221 -0.000000837 24 6 -0.000000470 -0.000001226 -0.000000790 25 6 -0.000000575 -0.000000745 -0.000000556 26 6 -0.000000137 0.000000537 0.000000308 27 6 -0.000000136 0.000000401 -0.000000003 28 6 -0.000000175 0.000000554 0.000000239 29 6 -0.000000047 0.000000975 0.000000294 30 6 0.000000202 0.000001144 0.000000516 31 6 0.000000109 0.000000951 0.000000654 32 1 0.000001015 -0.000001068 0.000000174 33 1 0.000000903 0.000000170 0.000000676 34 1 -0.000000131 -0.000000139 -0.000000185 35 1 -0.000000057 0.000000961 0.000000330 36 1 -0.000000027 0.000000253 0.000000058 37 1 0.000000085 -0.000000461 -0.000000166 38 1 0.000000003 -0.000001180 -0.000000500 39 1 -0.000000670 -0.000001399 -0.000000911 40 1 -0.000000588 -0.000000657 -0.000000574 41 1 -0.000000274 0.000000068 -0.000000199 42 1 -0.000000065 0.000001116 0.000000405 43 1 0.000000301 0.000001429 0.000000715 44 1 0.000000648 0.000000499 0.000000524 45 1 0.000000542 0.000000061 0.000000374 46 1 -0.000000808 0.000000522 -0.000000296 47 1 -0.000000806 0.000001009 -0.000000081 48 1 -0.000000637 0.000001031 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002008 RMS 0.000000620 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 0.000000101 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 98 129 DE= 2.23D-11 DEPred=-1.92D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00186 0.00268 0.00406 0.00469 0.00547 Eigenvalues --- 0.00876 0.01039 0.01288 0.01495 0.01668 Eigenvalues --- 0.01841 0.01952 0.02120 0.02127 0.02157 Eigenvalues --- 0.02177 0.02193 0.02215 0.02223 0.02232 Eigenvalues --- 0.02238 0.02243 0.02264 0.02265 0.02282 Eigenvalues --- 0.02291 0.02312 0.02316 0.02370 0.02519 Eigenvalues --- 0.02539 0.02724 0.03203 0.03575 0.04404 Eigenvalues --- 0.04755 0.05027 0.05234 0.05527 0.05575 Eigenvalues --- 0.05729 0.05988 0.06733 0.07046 0.07293 Eigenvalues --- 0.08251 0.08531 0.08692 0.09797 0.12992 Eigenvalues --- 0.15103 0.15536 0.15849 0.15961 0.15982 Eigenvalues --- 0.15996 0.16000 0.16003 0.16004 0.16017 Eigenvalues --- 0.16038 0.16137 0.16418 0.17211 0.17862 Eigenvalues --- 0.19088 0.19613 0.21398 0.21863 0.22017 Eigenvalues --- 0.22604 0.23040 0.23281 0.23537 0.23879 Eigenvalues --- 0.24100 0.24626 0.24965 0.24978 0.25023 Eigenvalues --- 0.25328 0.25545 0.25794 0.25953 0.26848 Eigenvalues --- 0.28476 0.29403 0.30093 0.30413 0.31422 Eigenvalues --- 0.33038 0.33536 0.34269 0.34632 0.34702 Eigenvalues --- 0.34753 0.34970 0.35102 0.35224 0.35523 Eigenvalues --- 0.35542 0.35582 0.35598 0.35625 0.35745 Eigenvalues --- 0.35913 0.36062 0.36177 0.36453 0.37220 Eigenvalues --- 0.38282 0.40777 0.41922 0.42742 0.43395 Eigenvalues --- 0.43655 0.44335 0.45795 0.46127 0.46753 Eigenvalues --- 0.47222 0.47294 0.47489 0.47795 0.48321 Eigenvalues --- 0.48662 0.48821 0.50580 0.52029 0.52139 Eigenvalues --- 0.52910 0.53973 0.55698 0.59827 0.62980 Eigenvalues --- 0.66762 0.67987 1.31052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-2.53572863D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.31587 0.68413 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 -0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 -0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 -0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 -0.00000 0.00000 0.00000 2.05844 R21 2.95407 -0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78464 0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 0.00000 -0.00000 0.00000 2.70982 R33 2.64393 -0.00000 -0.00000 0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 -0.00000 0.00000 0.00000 2.64246 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04823 -0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 -0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R40 2.61627 0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 -0.00000 -0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 -0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 0.00000 -0.00000 0.00000 0.00000 1.86281 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 -0.00000 0.00000 0.00000 2.11318 A5 2.25996 0.00000 0.00000 -0.00000 -0.00000 2.25996 A6 1.79151 0.00000 -0.00000 0.00000 0.00000 1.79151 A7 1.78797 -0.00000 -0.00000 0.00000 0.00000 1.78797 A8 1.96045 0.00000 -0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 -0.00000 -0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 -0.00000 0.00000 2.12462 A11 2.15215 -0.00000 -0.00000 0.00000 0.00000 2.15215 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 -0.00000 -0.00000 0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 0.00000 1.96771 A16 1.89735 -0.00000 -0.00000 0.00000 0.00000 1.89735 A17 1.85714 -0.00000 -0.00000 0.00000 0.00000 1.85714 A18 1.92679 -0.00000 -0.00000 0.00000 0.00000 1.92679 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 0.00000 0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 -0.00000 -0.00000 0.00000 0.00000 1.92452 A23 1.86985 -0.00000 0.00000 -0.00000 -0.00000 1.86985 A24 1.91186 -0.00000 -0.00000 0.00000 0.00000 1.91186 A25 1.91406 -0.00000 0.00000 0.00000 0.00000 1.91406 A26 1.92793 0.00000 -0.00000 0.00000 0.00000 1.92793 A27 1.94766 0.00000 -0.00000 -0.00000 -0.00000 1.94766 A28 1.93272 -0.00000 -0.00000 -0.00000 -0.00000 1.93272 A29 1.88246 0.00000 -0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 -0.00000 0.00000 1.90809 A31 1.90145 -0.00000 -0.00000 0.00000 0.00000 1.90145 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92382 0.00000 0.00000 -0.00000 0.00000 1.92382 A34 1.92587 0.00000 -0.00000 0.00000 0.00000 1.92587 A35 1.93359 -0.00000 -0.00000 0.00000 0.00000 1.93359 A36 1.89594 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0.00001 -0.83674 D7 -2.93556 -0.00000 -0.00000 0.00001 0.00001 -2.93555 D8 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D9 3.11821 0.00000 0.00000 0.00000 0.00000 3.11821 D10 -0.00151 -0.00000 -0.00000 0.00000 0.00000 -0.00151 D11 -3.13405 0.00000 -0.00000 0.00000 0.00000 -3.13405 D12 -3.11609 -0.00000 -0.00000 -0.00000 -0.00000 -3.11610 D13 0.03455 -0.00000 -0.00000 -0.00000 -0.00000 0.03454 D14 -1.55947 -0.00000 -0.00000 0.00000 0.00000 -1.55947 D15 2.58136 -0.00000 0.00000 0.00000 0.00000 2.58136 D16 0.54172 0.00000 0.00000 0.00000 0.00000 0.54172 D17 1.55238 0.00000 0.00000 0.00001 0.00001 1.55239 D18 -0.58997 0.00000 0.00000 0.00001 0.00001 -0.58997 D19 -2.62962 0.00000 0.00000 0.00001 0.00001 -2.62961 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13439 -0.00000 -0.00000 0.00000 0.00000 3.13439 D22 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D23 -3.13513 0.00000 0.00000 -0.00000 -0.00000 -3.13513 D24 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D25 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00743 -0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D27 -3.12024 -0.00000 -0.00000 0.00000 -0.00000 -3.12024 D28 0.01302 0.00000 0.00000 -0.00000 0.00000 0.01302 D29 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D30 0.92683 0.00000 0.00000 0.00001 0.00001 0.92683 D31 3.04194 -0.00000 0.00000 0.00001 0.00001 3.04195 D32 -1.12266 0.00000 -0.00000 0.00001 0.00001 -1.12265 D33 3.05262 0.00000 0.00000 0.00001 0.00001 3.05263 D34 -1.11545 -0.00000 -0.00000 0.00001 0.00001 -1.11544 D35 1.00313 0.00000 -0.00000 0.00001 0.00001 1.00314 D36 -1.14026 0.00000 0.00000 0.00001 0.00001 -1.14026 D37 0.97485 -0.00000 0.00000 0.00001 0.00001 0.97486 D38 3.09343 0.00000 0.00000 0.00001 0.00001 3.09344 D39 -1.05502 -0.00000 0.00000 0.00001 0.00001 -1.05502 D40 1.07485 0.00000 0.00000 0.00000 0.00000 1.07486 D41 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D42 3.11866 -0.00000 0.00000 0.00001 0.00001 3.11866 D43 -1.03465 0.00000 0.00000 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-0.00000 -0.01029 D80 3.11372 -0.00000 -0.00000 -0.00000 -0.00000 3.11372 D81 -3.13282 -0.00000 -0.00000 0.00000 0.00000 -3.13282 D82 0.00086 -0.00000 -0.00000 0.00000 0.00000 0.00086 D83 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D84 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D85 0.00657 -0.00000 -0.00000 0.00000 0.00000 0.00657 D86 3.13915 -0.00000 -0.00000 0.00000 0.00000 3.13915 D87 -3.11765 0.00000 0.00000 -0.00000 0.00000 -3.11764 D88 0.01493 0.00000 0.00000 0.00000 0.00000 0.01493 D89 3.13854 0.00000 -0.00000 0.00000 0.00000 3.13854 D90 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00594 D92 -3.13218 0.00000 0.00000 -0.00000 0.00000 -3.13218 D93 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D94 0.00332 0.00000 0.00000 -0.00000 -0.00000 0.00332 D95 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D96 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D97 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D98 -3.13392 -0.00000 -0.00000 -0.00000 -0.00000 -3.13392 D99 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D100 0.00427 0.00000 -0.00000 -0.00000 -0.00000 0.00427 D101 -3.12672 0.00000 0.00000 -0.00000 -0.00000 -3.12672 D102 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 D103 0.00018 -0.00000 -0.00000 0.00000 -0.00000 0.00018 D104 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D105 -0.01164 -0.00000 -0.00000 0.00000 0.00000 -0.01164 D106 3.12677 -0.00000 -0.00000 0.00000 0.00000 3.12677 D107 -3.13827 0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D109 3.14090 -0.00000 0.00000 -0.00000 0.00000 3.14090 D110 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 -0.00074 0.00000 -0.00000 0.00000 0.00000 -0.00074 D112 3.14118 0.00000 -0.00000 0.00000 -0.00000 3.14118 D113 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00022 -0.00000 0.00000 -0.00000 0.00000 0.00022 D116 -3.14143 -0.00000 0.00000 -0.00000 0.00000 -3.14143 D117 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D120 0.00061 -0.00000 0.00000 -0.00000 0.00000 0.00061 D121 3.13817 -0.00000 0.00000 -0.00000 0.00000 3.13817 D122 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.126128D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978036 7.926476 6.673615 2 9 0 -1.989421 10.819140 2.821686 3 9 0 2.367607 9.376288 -0.054867 4 8 0 1.084493 8.418464 4.469854 5 7 0 1.125847 11.197444 5.089293 6 7 0 2.143089 10.918465 5.935834 7 7 0 2.702367 12.622776 4.566903 8 7 0 -0.492320 7.381525 6.489981 9 7 0 3.769245 4.254629 11.990149 10 6 0 3.060254 11.796441 5.583905 11 6 0 1.480495 12.212839 4.284057 12 6 0 -0.101843 10.427959 5.115858 13 6 0 -0.055087 9.191367 4.179653 14 6 0 -1.351160 8.339215 4.373849 15 6 0 -1.368843 7.117853 3.443982 16 6 0 -1.478305 7.879568 5.803329 17 6 0 -2.193829 7.228748 8.034161 18 6 0 -0.874517 7.012782 7.765499 19 6 0 2.985362 4.722469 11.278653 20 6 0 0.121030 6.429863 8.682284 21 6 0 -0.114464 6.371389 10.060193 22 6 0 0.818205 5.810056 10.914168 23 6 0 2.013879 5.301851 10.397276 24 6 0 2.264412 5.361900 9.023804 25 6 0 1.322494 5.922409 8.178006 26 6 0 0.069764 9.649392 2.729941 27 6 0 1.178942 9.295025 1.966168 28 6 0 1.283362 9.734470 0.658332 29 6 0 0.320511 10.524914 0.057866 30 6 0 -0.791298 10.885690 0.808363 31 6 0 -0.893037 10.445721 2.114674 32 1 0 4.018711 11.847812 6.081307 33 1 0 0.825643 12.618055 3.526312 34 1 0 0.912962 7.973641 5.322949 35 1 0 -2.207697 8.974682 4.140626 36 1 0 -2.744092 7.002979 8.934778 37 1 0 -1.027551 6.782176 10.475301 38 1 0 0.628866 5.770830 11.980418 39 1 0 3.191692 4.967712 8.624660 40 1 0 1.511271 5.963612 7.112561 41 1 0 1.954004 8.677640 2.398889 42 1 0 0.440860 10.847451 -0.969075 43 1 0 -1.579809 11.502611 0.394543 44 1 0 -0.929740 11.081078 4.841289 45 1 0 -0.240084 10.104687 6.146837 46 1 0 -0.486661 6.499195 3.616906 47 1 0 -2.259777 6.513948 3.627467 48 1 0 -1.377156 7.427773 2.397723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917541 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647876 4.234224 4.799678 0.000000 5 N 5.481894 3.871699 5.596514 2.847481 0.000000 6 N 5.976809 5.175463 6.190090 3.085406 1.352495 7 N 7.665536 5.320880 5.657960 4.505904 2.188579 8 N 2.551367 5.245464 7.415747 2.764506 4.375115 9 N 9.342045 12.661586 13.163526 9.005568 10.139628 10 C 7.254312 5.838167 6.175164 4.068842 2.084555 11 C 6.630339 4.015127 5.259206 3.819505 1.343580 12 C 4.117828 2.996531 5.825856 2.421319 1.449150 13 C 4.045173 2.869733 4.882090 1.407210 2.499279 14 C 2.847104 2.994430 5.875226 2.438832 3.849272 15 C 3.697823 3.804194 5.594956 2.960213 5.057034 16 C 1.734586 4.218118 7.165869 2.938792 4.277822 17 C 1.718398 6.332660 9.531579 4.986693 5.953406 18 C 2.540047 6.338190 8.789519 4.083495 5.354897 19 C 8.187439 11.551543 12.267369 7.977056 9.148294 20 C 3.984823 7.620129 9.490329 4.756823 6.053847 21 C 4.699707 8.700225 10.839951 6.072882 7.038396 22 C 6.072312 9.922799 11.637800 6.957290 7.940262 23 C 6.758219 10.190998 11.223790 6.761018 7.982562 24 C 6.291558 9.292084 9.927147 5.610103 7.129536 25 C 4.977352 7.977275 8.988979 4.476307 6.115947 26 C 5.273527 2.370015 3.620749 2.360541 3.013025 27 C 6.427553 3.618475 2.346085 2.654378 3.657311 28 C 7.590255 4.070346 1.346305 4.037217 4.668888 29 C 7.835842 3.614009 2.350033 4.948378 5.139662 30 C 6.923868 2.343800 3.605848 4.797115 4.700957 31 C 5.610504 1.356969 4.059852 3.683378 3.672784 32 H 8.042523 6.912376 6.818153 4.792374 3.126617 33 H 6.810609 3.414261 5.070656 4.312057 2.133346 34 H 4.119028 4.772527 5.744939 0.977273 3.239263 35 H 2.847489 2.277997 6.220679 3.355038 4.117421 36 H 2.453658 7.245861 10.610173 6.049562 6.881694 37 H 4.423419 8.706324 11.364020 6.572941 7.289773 38 H 6.768952 10.780687 12.683479 7.976599 8.785370 39 H 7.115224 9.734354 9.769793 5.797447 7.454938 40 H 4.919288 7.364958 7.984466 3.632126 5.624515 41 H 6.569820 4.507258 2.584589 2.260999 3.778032 42 H 8.867449 4.502992 2.590840 5.991343 6.107007 43 H 7.360062 2.554591 4.506142 5.763560 5.427189 44 H 4.183832 2.295720 6.144197 3.359257 2.073761 45 H 3.538146 3.824559 6.766961 2.722155 2.044085 46 H 4.193750 4.642476 5.468678 2.622907 5.180893 47 H 3.433678 4.388286 6.570028 3.939662 5.961084 48 H 4.592904 3.472173 4.882127 3.366736 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445493 6.432338 0.000000 9 N 9.149089 11.236934 7.628254 0.000000 10 C 1.317531 1.358383 5.738749 9.920764 0.000000 11 C 2.200636 1.319478 5.665659 11.311735 2.087733 12 C 2.439811 3.603078 3.364736 10.017545 3.477164 13 C 3.301366 4.419059 2.967207 10.000038 4.296939 14 C 4.615420 5.900614 2.476447 10.045418 5.733866 15 C 5.743487 6.938291 3.180554 10.374728 6.788620 16 C 4.729371 6.442422 1.300655 8.885590 5.999047 17 C 6.068431 8.067847 2.302817 7.749418 7.380580 18 C 5.263837 7.382218 1.381662 6.857084 6.566975 19 C 8.224690 10.370271 6.488161 1.157399 9.081677 20 C 5.637310 7.870948 2.467398 5.383594 6.858509 21 C 6.540855 8.785818 3.729552 4.825827 7.716682 22 C 7.254997 9.500052 4.874466 3.505100 8.323178 23 C 7.174086 9.384199 5.086554 2.591376 8.151266 24 C 6.358121 8.530891 4.254259 3.505677 7.339591 25 C 5.537264 7.735569 2.876108 4.827061 6.652324 26 C 4.023303 4.375619 4.426857 11.337596 4.658107 27 C 4.395837 4.489830 5.188399 11.515010 4.783768 28 C 5.476586 5.062886 6.534335 12.830368 5.627640 29 C 6.166618 5.514135 7.205116 13.913649 6.297625 30 C 5.907847 5.417544 6.682016 13.776860 6.202396 31 C 4.903347 4.866203 5.356602 12.553546 5.430334 32 H 2.098286 2.150987 6.361143 9.624609 1.081058 33 H 3.229561 2.145914 6.159676 12.257578 3.146780 34 H 3.249743 5.038654 1.920256 8.151132 4.392353 35 H 5.092190 6.131805 3.316645 10.936990 6.147901 36 H 6.943287 8.962386 3.345266 7.701446 8.239906 37 H 6.911484 9.106814 4.065521 5.629610 8.110410 38 H 8.082575 10.305764 5.830634 3.487254 9.117840 39 H 6.613685 8.677836 4.894415 3.488348 7.476296 40 H 5.131711 7.227970 2.532284 5.640029 6.225595 41 H 4.191304 4.563379 4.939782 10.716828 4.592933 42 H 7.111989 6.238049 8.277741 14.915929 7.120629 43 H 6.701276 6.082795 7.437765 14.683450 6.967496 44 H 3.265999 3.955290 4.073845 10.944728 4.121077 45 H 2.527107 4.182700 2.756263 9.189244 3.751154 46 H 5.641184 6.969264 3.005511 9.657226 6.671620 47 H 6.641804 7.926108 3.474274 10.554055 7.748233 48 H 6.090590 6.952403 4.187081 11.338824 6.994829 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390900 1.551717 0.000000 14 C 4.799093 2.544449 1.563227 0.000000 15 C 5.897739 3.918834 2.562543 1.535152 0.000000 16 C 5.462593 2.976838 2.526399 1.506936 2.481674 17 C 7.239137 4.809142 4.825279 3.916773 4.665044 18 C 6.686337 4.391020 4.275042 3.672860 4.350966 19 C 10.358313 8.947821 8.922510 8.919787 9.277879 20 C 7.391573 5.362261 5.284942 4.937163 5.489341 21 C 8.368403 6.395496 6.522005 6.142984 6.775317 22 C 9.240813 7.469399 7.586145 7.340202 7.892857 23 C 9.242169 7.658109 7.620222 7.538616 7.942856 24 C 8.367502 6.821742 6.596264 6.599913 6.886097 25 C 7.399818 5.630761 5.345151 5.240323 5.575245 26 C 3.313110 2.515594 1.525464 2.537326 2.998022 27 C 3.738606 3.583922 2.536353 3.621038 3.662679 28 C 4.396254 4.719031 3.806062 4.763665 4.651959 29 C 4.696312 5.076521 4.348397 5.118542 5.091932 30 C 4.359222 4.386271 3.844259 4.417088 4.634289 31 C 3.669139 3.103773 2.557284 3.122678 3.614991 32 H 3.131436 4.463971 5.221956 6.637859 7.638962 33 H 1.080375 2.860665 3.597878 4.874962 5.922395 34 H 4.401385 2.663906 1.930571 2.482073 3.077259 35 H 4.910091 2.738195 2.163840 1.091726 2.153322 36 H 8.162045 5.770279 5.884811 4.952561 5.661567 37 H 8.608943 6.547694 6.810658 6.305300 7.047595 38 H 10.072672 8.327363 8.545162 8.269038 8.869952 39 H 8.617476 7.278281 6.938222 7.076294 7.229178 40 H 6.859608 5.149695 4.633987 4.619259 4.804769 41 H 4.034314 3.830410 2.733401 3.865114 3.816605 42 H 5.526348 6.123472 5.431204 6.168421 6.054750 43 H 4.999820 5.062615 4.689742 5.088637 5.345061 44 H 2.720409 1.089663 2.184900 2.813166 4.225213 45 H 3.297673 1.089281 2.176739 2.737675 4.183384 46 H 6.079516 4.222574 2.784013 2.169331 1.091277 47 H 6.848219 4.710782 3.511999 2.171237 1.091848 48 H 5.883985 4.244502 2.834326 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431491 0.000000 18 C 2.228449 1.363600 0.000000 19 C 7.737620 6.605467 5.699689 0.000000 20 C 3.598319 2.533151 1.473568 4.226195 0.000000 21 C 4.717579 3.027148 2.500937 3.716518 1.399110 22 C 5.973065 4.402213 3.771734 2.451992 2.418991 23 C 6.320151 5.196350 4.265720 1.433977 2.792218 24 C 5.542386 4.933602 3.763193 2.452139 2.418940 25 C 4.161013 3.753897 2.487153 3.717392 1.398328 26 C 3.869691 6.254448 5.761963 10.288623 6.767450 27 C 4.877323 7.243315 6.561826 10.530613 7.377977 28 C 6.126864 8.530671 7.910489 11.866262 8.755298 29 C 6.576013 8.989322 8.553991 12.910301 9.549337 30 C 5.870131 8.219031 7.962919 12.723027 9.093149 31 C 4.531430 6.861581 6.611901 11.479378 7.764596 32 H 6.785383 7.984050 7.082210 8.879794 7.163182 33 H 5.739882 7.647388 7.230514 11.274017 8.085434 34 H 2.440855 4.190189 3.175591 7.094742 3.780944 35 H 2.120347 4.267094 4.331988 9.797990 5.703134 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820245 2.742042 2.723899 4.581620 2.158302 38 H 6.858817 5.066170 4.644152 2.672939 3.401456 39 H 6.184471 5.870674 4.631903 2.673274 3.401496 40 H 3.784514 4.022150 2.686833 4.590174 2.148067 41 H 4.899783 7.145635 6.290690 9.775341 6.920502 42 H 7.639175 10.054594 9.629521 13.928272 10.619139 43 H 6.510892 8.775345 8.659502 13.611575 9.864698 44 H 3.387641 5.160698 5.010497 9.858985 6.123002 45 H 2.569503 3.956025 3.547174 8.106005 4.479199 46 H 2.769338 4.791535 4.198217 8.597329 5.102171 47 H 2.685142 4.464777 4.392162 9.447832 5.588067 48 H 3.436932 5.698771 5.407206 10.257736 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405698 1.398244 0.000000 24 C 2.784282 2.421949 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031926 9.070956 9.026002 7.925389 6.718716 27 C 8.702516 9.609466 9.366223 8.152174 7.069800 28 C 10.082619 10.990886 10.725147 9.490150 8.430826 29 C 10.839166 11.846387 11.706890 10.527275 9.387422 30 C 10.316655 11.422778 11.445327 10.360651 9.133121 31 C 8.963126 10.092018 10.174038 9.140613 7.882444 32 H 7.931323 8.369844 8.092994 7.335047 6.839308 33 H 9.088247 10.046358 10.106873 9.216521 8.168034 34 H 5.105320 5.995983 5.839458 4.726937 3.539296 35 H 6.797060 8.065470 8.393870 7.543035 6.170823 36 H 2.929233 4.246293 5.260325 5.271259 4.275214 37 H 1.083876 2.131768 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155119 3.403497 3.868130 39 H 3.868040 3.403650 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140590 1.082823 41 H 8.263953 9.056658 8.681804 7.414849 6.433373 42 H 11.915883 12.912366 12.744489 11.544447 10.426045 43 H 11.040899 12.199105 12.305229 11.267232 10.007212 44 H 7.076920 8.229146 8.540102 7.772068 6.543554 45 H 5.409958 6.503174 6.798074 6.086335 4.904971 46 H 6.455293 7.444973 7.325281 6.172227 4.940582 47 H 6.782525 7.941376 8.097137 7.135542 5.821510 48 H 7.837332 8.942396 8.944915 7.837972 6.554838 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441787 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626623 5.613856 6.430941 7.190868 7.201791 33 H 3.165204 3.688007 4.092661 4.082464 3.605944 34 H 3.200440 3.617289 4.999637 5.880570 5.636135 35 H 2.762624 4.037351 4.989102 5.046185 4.094155 36 H 7.308987 8.318965 9.601093 10.029725 9.215610 37 H 8.331604 9.142667 10.508531 11.151158 10.504491 38 H 10.046251 10.630509 12.013677 12.839145 12.369052 39 H 8.149373 8.192211 9.477663 10.607363 10.582116 40 H 5.905106 6.139554 7.478529 8.484817 8.322956 41 H 2.145753 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144059 1.083107 2.163091 43 H 3.407286 3.867059 3.375449 2.163437 1.083323 44 H 2.739803 3.987837 4.920193 4.975297 4.040029 45 H 3.460994 4.488561 5.708032 6.129146 5.423385 46 H 3.319647 3.649087 4.727912 5.433665 5.217476 47 H 4.007908 4.724309 5.633947 5.957163 5.405174 48 H 2.671992 3.194762 3.927428 4.236660 3.850518 31 32 33 34 35 31 C 0.000000 32 H 6.467249 0.000000 33 H 3.108957 4.161364 0.000000 34 H 4.434619 5.022946 4.980573 0.000000 35 H 2.827855 7.126659 4.780449 3.484033 0.000000 36 H 7.860833 8.794897 8.574589 5.230825 5.211452 37 H 9.129060 8.392414 9.261763 5.633108 6.806463 38 H 11.022872 9.122515 10.880952 7.018189 8.931579 39 H 9.437877 7.381625 9.493107 5.012935 8.081817 40 H 7.130841 6.478778 7.590315 2.756973 5.632909 41 H 3.363411 5.279508 4.251017 3.182689 4.521242 42 H 3.383811 7.969292 4.846813 6.933342 6.052368 43 H 2.132492 7.987607 4.103461 6.554138 4.562653 44 H 2.799902 5.158749 2.678214 3.644683 2.561446 45 H 4.098901 4.602186 3.784170 2.559232 3.028745 46 H 4.242277 7.414807 6.258657 2.653963 3.060111 47 H 4.428923 8.595978 6.840334 3.882221 2.514210 48 H 3.069609 7.888024 5.750223 3.754938 2.473951 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.708605 2.455996 0.000000 39 H 6.282676 4.951683 4.298160 0.000000 40 H 4.744352 4.292282 4.950942 2.470237 0.000000 41 H 8.221583 8.815377 10.100060 7.352256 5.457167 42 H 11.090996 12.233415 13.910312 11.583530 9.503185 43 H 9.723057 11.144916 13.113506 11.541532 9.239430 44 H 6.056353 7.087469 9.033003 8.286938 6.107837 45 H 4.864490 5.513146 7.319020 6.656216 4.598736 46 H 5.799099 6.885507 8.468957 6.399479 4.061796 47 H 5.351753 6.962984 8.869513 7.555217 5.164258 48 H 6.691939 8.110874 9.929633 8.105616 5.719832 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478594 5.974400 4.513738 0.000000 45 H 4.571389 7.186904 6.069427 1.770147 0.000000 46 H 3.490850 6.387398 6.050848 4.763306 4.411454 47 H 4.893559 6.870290 5.983386 4.909281 4.829057 48 H 3.557920 5.131736 4.545119 4.417899 4.744962 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772468 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724512 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4524974664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000018 0.000015 -0.000016 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 998. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2363 1277. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2788 367. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000020 0.000000776 0.000000258 2 9 0.000000612 0.000001037 0.000000755 3 9 -0.000000179 0.000000356 -0.000000172 4 8 -0.000000048 -0.000000323 0.000000138 5 7 0.000000884 0.000000375 0.000000389 6 7 0.000000717 -0.000000762 0.000000250 7 7 0.000001105 -0.000000406 0.000000368 8 7 -0.000000396 0.000000324 0.000000103 9 7 -0.000000465 -0.000002074 -0.000001104 10 6 0.000000727 -0.000000893 0.000000381 11 6 0.000000901 -0.000000308 0.000000516 12 6 0.000000262 -0.000000275 0.000000362 13 6 0.000000029 0.000000600 -0.000000199 14 6 -0.000000142 0.000000796 0.000000295 15 6 -0.000000452 0.000000996 0.000000045 16 6 0.000000116 -0.000000096 -0.000000196 17 6 -0.000000140 0.000000097 -0.000000037 18 6 -0.000000164 -0.000000128 -0.000000120 19 6 -0.000000453 -0.000001769 -0.000000949 20 6 -0.000000151 -0.000000482 -0.000000276 21 6 -0.000000138 -0.000000735 -0.000000451 22 6 0.000000111 -0.000001221 -0.000000551 23 6 -0.000000486 -0.000001264 -0.000000780 24 6 -0.000000412 -0.000001207 -0.000000518 25 6 -0.000000535 -0.000000641 -0.000000572 26 6 -0.000000335 0.000000599 0.000000258 27 6 -0.000000011 0.000000402 -0.000000101 28 6 -0.000000383 0.000000614 0.000000341 29 6 -0.000000006 0.000000969 0.000000241 30 6 0.000000234 0.000001115 0.000000558 31 6 0.000000012 0.000000899 0.000000651 32 1 0.000000984 -0.000001064 0.000000181 33 1 0.000000894 0.000000205 0.000000667 34 1 -0.000000198 -0.000000075 -0.000000241 35 1 -0.000000022 0.000001062 0.000000254 36 1 -0.000000007 0.000000304 0.000000084 37 1 0.000000052 -0.000000523 -0.000000195 38 1 -0.000000030 -0.000001245 -0.000000538 39 1 -0.000000684 -0.000001311 -0.000000898 40 1 -0.000000572 -0.000000603 -0.000000559 41 1 -0.000000294 0.000000102 -0.000000246 42 1 -0.000000079 0.000001112 0.000000408 43 1 0.000000310 0.000001407 0.000000722 44 1 0.000000595 0.000000579 0.000000451 45 1 0.000000526 0.000000056 0.000000375 46 1 -0.000000795 0.000000523 -0.000000281 47 1 -0.000000829 0.000001019 -0.000000064 48 1 -0.000000646 0.000001081 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002074 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000540 RMS 0.000000106 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 91 98 130 DE= 1.59D-11 DEPred=-3.13D-11 R=-5.09D-01 Trust test=-5.09D-01 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00254 0.00292 0.00450 0.00537 0.00595 Eigenvalues --- 0.00873 0.01039 0.01330 0.01596 0.01667 Eigenvalues --- 0.01845 0.01965 0.02123 0.02129 0.02164 Eigenvalues --- 0.02177 0.02194 0.02222 0.02232 0.02238 Eigenvalues --- 0.02243 0.02246 0.02265 0.02273 0.02286 Eigenvalues --- 0.02293 0.02311 0.02328 0.02377 0.02522 Eigenvalues --- 0.02546 0.02856 0.03230 0.03573 0.04420 Eigenvalues --- 0.04806 0.05104 0.05255 0.05527 0.05580 Eigenvalues --- 0.05740 0.05997 0.06736 0.07050 0.07436 Eigenvalues --- 0.08465 0.08531 0.08654 0.09776 0.12974 Eigenvalues --- 0.15107 0.15724 0.15907 0.15961 0.15983 Eigenvalues --- 0.15996 0.16001 0.16003 0.16004 0.16017 Eigenvalues --- 0.16037 0.16140 0.16611 0.17319 0.17896 Eigenvalues --- 0.19245 0.19653 0.21811 0.22014 0.22075 Eigenvalues --- 0.22668 0.23061 0.23316 0.23602 0.23905 Eigenvalues --- 0.24121 0.24627 0.24965 0.24998 0.25026 Eigenvalues --- 0.25316 0.25702 0.25821 0.26278 0.27003 Eigenvalues --- 0.28601 0.29448 0.30095 0.30451 0.32271 Eigenvalues --- 0.33088 0.33777 0.34288 0.34632 0.34718 Eigenvalues --- 0.34833 0.35008 0.35101 0.35267 0.35524 Eigenvalues --- 0.35542 0.35582 0.35602 0.35664 0.35747 Eigenvalues --- 0.35972 0.36073 0.36188 0.36439 0.37272 Eigenvalues --- 0.38492 0.40769 0.42022 0.42736 0.43388 Eigenvalues --- 0.43689 0.44385 0.45970 0.46140 0.46751 Eigenvalues --- 0.47277 0.47371 0.47634 0.47831 0.48429 Eigenvalues --- 0.48743 0.48947 0.51293 0.52017 0.52133 Eigenvalues --- 0.52930 0.53976 0.55745 0.59818 0.62976 Eigenvalues --- 0.66894 0.68436 1.31072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.40443923D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53863848D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 -0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 -0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 -0.00000 0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 -0.00000 0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 -0.00000 0.00000 -0.00000 -0.00000 2.11318 A5 2.25996 0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 -0.00000 0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 0.00000 0.00000 0.00000 0.00000 1.91525 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 0.00000 0.00000 0.00000 0.00000 1.86985 A24 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91185 A25 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A26 1.92793 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 -0.00000 0.00000 0.00000 0.00000 1.94766 A28 1.93272 0.00000 0.00000 0.00000 0.00000 1.93272 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90145 0.00000 0.00000 -0.00000 -0.00000 1.90145 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89019 A33 1.92382 0.00000 0.00000 0.00000 0.00000 1.92382 A34 1.92587 -0.00000 0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A37 1.89557 0.00000 0.00000 0.00000 0.00000 1.89557 A38 1.88809 0.00000 0.00000 -0.00000 -0.00000 1.88809 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 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0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 D121 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.725200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978057 7.926399 6.673581 2 9 0 -1.989413 10.819168 2.821714 3 9 0 2.367569 9.376289 -0.054896 4 8 0 1.084482 8.418436 4.469831 5 7 0 1.125874 11.197402 5.089310 6 7 0 2.143102 10.918401 5.935860 7 7 0 2.702430 12.622700 4.566935 8 7 0 -0.492323 7.381527 6.489974 9 7 0 3.769274 4.254750 11.990189 10 6 0 3.060288 11.796358 5.583942 11 6 0 1.480552 12.212788 4.284076 12 6 0 -0.101831 10.427939 5.115861 13 6 0 -0.055092 9.191355 4.179644 14 6 0 -1.351171 8.339216 4.373840 15 6 0 -1.368880 7.117870 3.443954 16 6 0 -1.478313 7.879546 5.803314 17 6 0 -2.193847 7.228680 8.034130 18 6 0 -0.874524 7.012759 7.765483 19 6 0 2.985385 4.722563 11.278683 20 6 0 0.121030 6.429869 8.682279 21 6 0 -0.114484 6.371375 10.060184 22 6 0 0.818193 5.810071 10.914170 23 6 0 2.013894 5.301915 10.397293 24 6 0 2.264446 5.361982 9.023826 25 6 0 1.322520 5.922462 8.178017 26 6 0 0.069754 9.649393 2.729936 27 6 0 1.178921 9.295019 1.966149 28 6 0 1.283335 9.734479 0.658317 29 6 0 0.320490 10.524943 0.057868 30 6 0 -0.791307 10.885726 0.808381 31 6 0 -0.893041 10.445743 2.114687 32 1 0 4.018741 11.847711 6.081354 33 1 0 0.825716 12.618017 3.526325 34 1 0 0.912956 7.973622 5.322932 35 1 0 -2.207702 8.974697 4.140633 36 1 0 -2.744113 7.002889 8.934739 37 1 0 -1.027592 6.782125 10.475280 38 1 0 0.628840 5.770831 11.980416 39 1 0 3.191747 4.967831 8.624694 40 1 0 1.511313 5.963678 7.112575 41 1 0 1.953978 8.677619 2.398855 42 1 0 0.440834 10.847491 -0.969069 43 1 0 -1.579813 11.502663 0.394575 44 1 0 -0.929713 11.081075 4.841292 45 1 0 -0.240083 10.104661 6.146836 46 1 0 -0.486706 6.499196 3.616860 47 1 0 -2.259821 6.513974 3.627436 48 1 0 -1.377197 7.427806 2.397700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917561 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647886 4.234222 4.799682 0.000000 5 N 5.481936 3.871701 5.596527 2.847476 0.000000 6 N 5.976837 5.175465 6.190126 3.085408 1.352495 7 N 7.665581 5.320894 5.657972 4.505887 2.188579 8 N 2.551367 5.245454 7.415752 2.764502 4.375080 9 N 9.342045 12.661556 13.163549 9.005564 10.139532 10 C 7.254345 5.838175 6.175200 4.068834 2.084555 11 C 6.630389 4.015139 5.259202 3.819487 1.343580 12 C 4.117872 2.996521 5.825859 2.421321 1.449150 13 C 4.045190 2.869730 4.882091 1.407210 2.499279 14 C 2.847101 2.994430 5.875224 2.438831 3.849270 15 C 3.697791 3.804189 5.594950 2.960217 5.057033 16 C 1.734587 4.218121 7.165869 2.938792 4.277822 17 C 1.718397 6.332667 9.531583 4.986701 5.953424 18 C 2.540047 6.338184 8.789526 4.083498 5.354879 19 C 8.187439 11.551516 12.267390 7.977053 9.148205 20 C 3.984823 7.620115 9.490341 4.756823 6.053802 21 C 4.699705 8.700211 10.839969 6.072893 7.038367 22 C 6.072310 9.922779 11.637821 6.957297 7.940214 23 C 6.758219 10.190974 11.223808 6.761015 7.982483 24 C 6.291560 9.292061 9.927160 5.610089 7.129438 25 C 4.977354 7.977256 8.988988 4.476292 6.115862 26 C 5.273538 2.370014 3.620750 2.360543 3.013033 27 C 6.427558 3.618474 2.346085 2.654381 3.657322 28 C 7.590258 4.070346 1.346305 4.037220 4.668901 29 C 7.835847 3.614009 2.350033 4.948380 5.139674 30 C 6.923877 2.343800 3.605848 4.797116 4.700966 31 C 5.610517 1.356969 4.059853 3.683378 3.672791 32 H 8.042549 6.912385 6.818200 4.792369 3.126616 33 H 6.810667 3.414276 5.070627 4.312034 2.133346 34 H 4.119037 4.772522 5.744946 0.977272 3.239239 35 H 2.847490 2.277997 6.220679 3.355037 4.117418 36 H 2.453658 7.245870 10.610177 6.049572 6.881719 37 H 4.423414 8.706314 11.364041 6.572959 7.289771 38 H 6.768950 10.780667 12.683503 7.976611 8.785332 39 H 7.115227 9.734328 9.769803 5.797424 7.454819 40 H 4.919292 7.364941 7.984469 3.632096 5.624414 41 H 6.569824 4.507258 2.584588 2.261004 3.778043 42 H 8.867452 4.502993 2.590841 5.991346 6.107019 43 H 7.360073 2.554592 4.506142 5.763561 5.427197 44 H 4.183895 2.295704 6.144187 3.359258 2.073761 45 H 3.538190 3.824541 6.766968 2.722163 2.044085 46 H 4.193719 4.642472 5.468669 2.622913 5.180894 47 H 3.433628 4.388280 6.570020 3.939666 5.961082 48 H 4.592876 3.472165 4.882119 3.366740 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445445 6.432295 0.000000 9 N 9.148966 11.236789 7.628257 0.000000 10 C 1.317531 1.358383 5.738700 9.920611 0.000000 11 C 2.200636 1.319478 5.665624 11.311622 2.087733 12 C 2.439810 3.603078 3.364714 10.017490 3.477164 13 C 3.301369 4.419055 2.967200 10.000023 4.296939 14 C 4.615414 5.900610 2.476452 10.045427 5.733860 15 C 5.743488 6.938286 3.180583 10.374788 6.788618 16 C 4.729361 6.442418 1.300655 8.885592 5.999037 17 C 6.068434 8.067862 2.302816 7.749418 7.380585 18 C 5.263803 7.382190 1.381663 6.857085 6.566939 19 C 8.224572 10.370138 6.488163 1.157399 9.081534 20 C 5.637243 7.870886 2.467399 5.383595 6.858436 21 C 6.540809 8.785775 3.729553 4.825827 7.716629 22 C 7.254928 9.499981 4.874467 3.505099 8.323097 23 C 7.173980 9.384085 5.086556 2.591376 8.151140 24 C 6.357991 8.530752 4.254262 3.505678 7.339439 25 C 5.537149 7.735453 2.876111 4.827062 6.652196 26 C 4.023320 4.375625 4.426854 11.337588 4.658122 27 C 4.395864 4.489836 5.188400 11.515017 4.783792 28 C 5.476617 5.062899 6.534337 12.830379 5.627672 29 C 6.166645 5.514155 7.205117 13.913652 6.297656 30 C 5.907865 5.417565 6.682014 13.776849 6.202421 31 C 4.903360 4.866218 5.356597 12.553530 5.430351 32 H 2.098287 2.150987 6.361090 9.624428 1.081058 33 H 3.229561 2.145914 6.159649 12.257478 3.146780 34 H 3.249717 5.038618 1.920253 8.151128 4.392320 35 H 5.092182 6.131806 3.316643 10.936986 6.147897 36 H 6.943297 8.962411 3.345266 7.701445 8.239919 37 H 6.911469 9.106806 4.065521 5.629609 8.110394 38 H 8.082520 10.305706 5.830635 3.487252 9.117774 39 H 6.613529 8.677664 4.894418 3.488349 7.476111 40 H 5.131578 7.227836 2.532288 5.640030 6.225448 41 H 4.191334 4.563378 4.939787 10.716844 4.592955 42 H 7.112018 6.238071 8.277742 14.915935 7.120663 43 H 6.701291 6.082818 7.437761 14.683434 6.967520 44 H 3.265997 3.955293 4.073834 10.944676 4.121077 45 H 2.527104 4.182701 2.756234 9.189188 3.751152 46 H 5.641190 6.969256 3.005549 9.657305 6.671620 47 H 6.641801 7.926104 3.474309 10.554133 7.748230 48 H 6.090594 6.952400 4.187106 11.338884 6.994831 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390894 1.551717 0.000000 14 C 4.799091 2.544447 1.563226 0.000000 15 C 5.897734 3.918832 2.562542 1.535151 0.000000 16 C 5.462596 2.976845 2.526402 1.506936 2.481674 17 C 7.239160 4.809166 4.825290 3.916773 4.665036 18 C 6.686320 4.391014 4.275043 3.672863 4.350983 19 C 10.358209 8.947770 8.922497 8.919795 9.277936 20 C 7.391525 5.362236 5.284936 4.937169 5.489375 21 C 8.368372 6.395483 6.522006 6.142988 6.775342 22 C 9.240759 7.469373 7.586142 7.340206 7.892893 23 C 9.242080 7.658064 7.620211 7.538624 7.942908 24 C 8.367393 6.821685 6.596246 6.599923 6.886159 25 C 7.399726 5.630710 5.345134 5.240333 5.575301 26 C 3.313109 2.515594 1.525463 2.537324 2.998017 27 C 3.738601 3.583924 2.536354 3.621036 3.662673 28 C 4.396253 4.719032 3.806062 4.763664 4.651952 29 C 4.696317 5.076519 4.348396 5.118542 5.091925 30 C 4.359231 4.386266 3.844258 4.417088 4.634283 31 C 3.669147 3.103768 2.557283 3.122677 3.614985 32 H 3.131435 4.463971 5.221957 6.637853 7.638962 33 H 1.080374 2.860666 3.597869 4.874962 5.922386 34 H 4.401353 2.663896 1.930569 2.482077 3.077279 35 H 4.910094 2.738188 2.163838 1.091726 2.153322 36 H 8.162077 5.770308 5.884824 4.952560 5.661555 37 H 8.608942 6.547700 6.810667 6.305300 7.047606 38 H 10.072630 8.327344 8.545162 8.269041 8.869982 39 H 8.617340 7.278210 6.938198 7.076306 7.229250 40 H 6.859499 5.149634 4.633963 4.619272 4.804837 41 H 4.034304 3.830416 2.733403 3.865113 3.816600 42 H 5.526354 6.123470 5.431204 6.168420 6.054743 43 H 4.999833 5.062608 4.689741 5.088637 5.345056 44 H 2.720412 1.089663 2.184899 2.813171 4.225213 45 H 3.297675 1.089281 2.176739 2.737668 4.183381 46 H 6.079508 4.222577 2.784015 2.169331 1.091277 47 H 6.848215 4.710780 3.511998 2.171237 1.091848 48 H 5.883978 4.244497 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605466 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717579 3.027147 2.500937 3.716518 1.399110 22 C 5.973066 4.402212 3.771734 2.451992 2.418992 23 C 6.320153 5.196349 4.265720 1.433977 2.792219 24 C 5.542389 4.933603 3.763194 2.452139 2.418940 25 C 4.161017 3.753898 2.487154 3.717392 1.398328 26 C 3.869693 6.254455 5.761965 10.288616 6.767449 27 C 4.877324 7.243321 6.561831 10.530619 7.377983 28 C 6.126864 8.530676 7.910494 11.866273 8.755305 29 C 6.576014 8.989326 8.553994 12.910304 9.549340 30 C 5.870133 8.219036 7.962919 12.723018 9.093146 31 C 4.531432 6.861588 6.611900 11.479364 7.764590 32 H 6.785370 7.984048 7.082167 8.879627 7.163098 33 H 5.739890 7.647419 7.230504 11.273926 8.085396 34 H 2.440858 4.190198 3.175595 7.094738 3.780944 35 H 2.120347 4.267093 4.331986 9.797986 5.703130 36 H 3.489498 1.079292 2.205135 6.597052 2.932769 37 H 4.820244 2.742039 2.723898 4.581619 2.158302 38 H 6.858817 5.066168 4.644152 2.672938 3.401457 39 H 6.184475 5.870675 4.631904 2.673275 3.401496 40 H 3.784519 4.022152 2.686835 4.590174 2.148067 41 H 4.899784 7.145641 6.290698 9.775357 6.920513 42 H 7.639175 10.054597 9.629525 13.928277 10.619143 43 H 6.510894 8.775350 8.659501 13.611561 9.864693 44 H 3.387660 5.160735 5.010502 9.858938 6.122987 45 H 2.569506 3.956050 3.547166 8.105952 4.479171 46 H 2.769338 4.791529 4.198241 8.597404 5.102217 47 H 2.685141 4.464762 4.392183 9.447905 5.588109 48 H 3.436932 5.698764 5.407222 10.257793 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031929 9.070956 9.025997 7.925378 6.718707 27 C 8.702528 9.609478 9.366230 8.152175 7.069799 28 C 10.082631 10.990898 10.725157 9.490155 8.430829 29 C 10.839172 11.846392 11.706893 10.527276 9.387423 30 C 10.316652 11.422773 11.445320 10.360643 9.133115 31 C 8.963121 10.092011 10.174026 9.140600 7.882433 32 H 7.931260 8.369750 8.092848 7.334874 6.839165 33 H 9.088224 10.046315 10.106796 9.216426 8.167956 34 H 5.105329 5.995989 5.839455 4.726924 3.539281 35 H 6.797053 8.065463 8.393866 7.543036 6.170824 36 H 2.929229 4.246291 5.260324 5.271260 4.275214 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263973 9.056678 8.681819 7.414855 6.433376 42 H 11.915889 12.912373 12.744494 11.544450 10.426047 43 H 11.040892 12.199095 12.305218 11.267221 10.007205 44 H 7.076913 8.229125 8.540062 7.772019 6.543514 45 H 5.409943 6.503147 6.798026 6.086275 4.904916 46 H 6.455332 7.445024 7.325350 6.172307 4.940654 47 H 6.782555 7.941419 8.097203 7.135622 5.821584 48 H 7.837356 8.942431 8.944966 7.838032 6.554891 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626641 5.613886 6.430981 7.190907 7.201820 33 H 3.165192 3.687982 4.092636 4.082450 3.605942 34 H 3.200441 3.617294 4.999642 5.880574 5.636136 35 H 2.762624 4.037351 4.989101 5.046186 4.094156 36 H 7.308995 8.318972 9.601097 10.029730 9.215616 37 H 8.331612 9.142683 10.508546 11.151165 10.504491 38 H 10.046253 10.630524 12.013692 12.839151 12.369048 39 H 8.149358 8.192207 9.477664 10.607361 10.582105 40 H 5.905093 6.139546 7.478527 8.484815 8.322950 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739795 3.987829 4.920181 4.975282 4.040012 45 H 3.460993 4.488567 5.708036 6.129144 5.423377 46 H 3.319643 3.649080 4.727904 5.433657 5.217470 47 H 4.007903 4.724302 5.633939 5.957155 5.405166 48 H 2.671984 3.194755 3.927419 4.236651 3.850508 31 32 33 34 35 31 C 0.000000 32 H 6.467268 0.000000 33 H 3.108958 4.161364 0.000000 34 H 4.434619 5.022914 4.980543 0.000000 35 H 2.827856 7.126654 4.780458 3.484033 0.000000 36 H 7.860841 8.794902 8.574630 5.230835 5.211450 37 H 9.129059 8.392391 9.261769 5.633124 6.806452 38 H 11.022864 9.122436 10.880918 7.018199 8.931569 39 H 9.437860 7.381412 9.492988 5.012914 8.081821 40 H 7.130829 6.478615 7.590222 2.756943 5.632917 41 H 3.363411 5.279538 4.250988 3.182697 4.521242 42 H 3.383811 7.969336 4.846799 6.933347 6.052369 43 H 2.132492 7.987635 4.103467 6.554138 4.562654 44 H 2.799887 5.158748 2.678220 3.644677 2.561446 45 H 4.098893 4.602183 3.784173 2.559227 3.028728 46 H 4.242272 7.414809 6.258644 2.653991 3.060111 47 H 4.428917 8.595976 6.840329 3.882241 2.514209 48 H 3.069600 7.888029 5.750209 3.754957 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316991 0.000000 38 H 4.708601 2.455996 0.000000 39 H 6.282676 4.951682 4.298159 0.000000 40 H 4.744354 4.292282 4.950942 2.470237 0.000000 41 H 8.221591 8.815401 10.100085 7.352256 5.457159 42 H 11.091000 12.233422 13.910320 11.583532 9.503186 43 H 9.723063 11.144911 13.113496 11.541520 9.239424 44 H 6.056398 7.087480 9.032988 8.286876 6.107790 45 H 4.864520 5.513152 7.319000 6.656144 4.598671 46 H 5.799088 6.885531 8.469004 6.399569 4.061882 47 H 5.351732 6.962992 8.869549 7.555312 5.164347 48 H 6.691927 8.110884 9.929663 8.105689 5.719897 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478591 5.974384 4.513719 0.000000 45 H 4.571402 7.186902 6.069415 1.770147 0.000000 46 H 3.490845 6.387390 6.050842 4.763309 4.411460 47 H 4.893554 6.870282 5.983379 4.909282 4.829052 48 H 3.557915 5.131727 4.545110 4.417891 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724517 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4533557162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000049 -0.000022 0.000020 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 4.16D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3481. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2126 320. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000077 0.000000743 0.000000249 2 9 0.000000256 0.000001124 0.000000617 3 9 -0.000000408 0.000000430 -0.000000037 4 8 -0.000000225 0.000000050 -0.000000153 5 7 0.000000716 -0.000000178 0.000000278 6 7 0.000000626 -0.000000425 0.000000284 7 7 0.000000902 -0.000000324 0.000000473 8 7 -0.000000189 -0.000000093 -0.000000106 9 7 -0.000000490 -0.000002111 -0.000001138 10 6 0.000001010 -0.000001019 0.000000287 11 6 0.000000917 -0.000000171 0.000000524 12 6 0.000000531 0.000000201 0.000000401 13 6 0.000000117 0.000000399 0.000000224 14 6 -0.000000263 0.000000445 0.000000090 15 6 -0.000000547 0.000000800 -0.000000090 16 6 -0.000000142 0.000000669 0.000000156 17 6 -0.000000051 0.000000300 0.000000038 18 6 -0.000000107 -0.000000041 -0.000000233 19 6 -0.000000382 -0.000001754 -0.000000925 20 6 -0.000000234 -0.000000524 -0.000000354 21 6 -0.000000073 -0.000000664 -0.000000354 22 6 -0.000000168 -0.000001096 -0.000000527 23 6 -0.000000387 -0.000001327 -0.000000725 24 6 -0.000000506 -0.000001148 -0.000000813 25 6 -0.000000436 -0.000000776 -0.000000545 26 6 0.000000088 0.000000508 0.000000297 27 6 -0.000000199 0.000000408 0.000000070 28 6 -0.000000114 0.000000573 0.000000090 29 6 -0.000000047 0.000000945 0.000000376 30 6 0.000000142 0.000001142 0.000000475 31 6 0.000000255 0.000000932 0.000000494 32 1 0.000001012 -0.000001113 0.000000196 33 1 0.000000938 0.000000179 0.000000684 34 1 -0.000000135 -0.000000160 -0.000000143 35 1 -0.000000048 0.000000887 0.000000386 36 1 -0.000000055 0.000000213 0.000000054 37 1 0.000000044 -0.000000495 -0.000000153 38 1 -0.000000059 -0.000001227 -0.000000527 39 1 -0.000000641 -0.000001361 -0.000000932 40 1 -0.000000534 -0.000000607 -0.000000580 41 1 -0.000000265 0.000000090 -0.000000127 42 1 -0.000000048 0.000001099 0.000000401 43 1 0.000000266 0.000001415 0.000000723 44 1 0.000000659 0.000000423 0.000000610 45 1 0.000000523 0.000000062 0.000000338 46 1 -0.000000784 0.000000558 -0.000000284 47 1 -0.000000757 0.000001027 -0.000000079 48 1 -0.000000630 0.000000996 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002111 RMS 0.000000615 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 0.000000046 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 98 131 DE= 1.36D-11 DEPred=-3.73D-11 R=-3.66D-01 Trust test=-3.66D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00222 0.00294 0.00450 0.00527 0.00564 Eigenvalues --- 0.00874 0.01037 0.01332 0.01600 0.01667 Eigenvalues --- 0.01845 0.01967 0.02123 0.02130 0.02163 Eigenvalues --- 0.02177 0.02193 0.02222 0.02232 0.02238 Eigenvalues --- 0.02243 0.02249 0.02264 0.02273 0.02286 Eigenvalues --- 0.02295 0.02311 0.02323 0.02373 0.02523 Eigenvalues --- 0.02542 0.02910 0.03238 0.03572 0.04418 Eigenvalues --- 0.04810 0.05089 0.05260 0.05527 0.05580 Eigenvalues --- 0.05740 0.05989 0.06737 0.07052 0.07430 Eigenvalues --- 0.08468 0.08533 0.08653 0.09770 0.12971 Eigenvalues --- 0.15108 0.15730 0.15917 0.15961 0.15983 Eigenvalues --- 0.15995 0.16001 0.16003 0.16004 0.16017 Eigenvalues --- 0.16037 0.16140 0.16633 0.17345 0.17925 Eigenvalues --- 0.19254 0.19640 0.21800 0.22015 0.22120 Eigenvalues --- 0.22664 0.23062 0.23311 0.23607 0.23910 Eigenvalues --- 0.24123 0.24625 0.24965 0.24998 0.25026 Eigenvalues --- 0.25314 0.25679 0.25821 0.26311 0.27025 Eigenvalues --- 0.28617 0.29445 0.30094 0.30457 0.32353 Eigenvalues --- 0.33088 0.33788 0.34290 0.34632 0.34719 Eigenvalues --- 0.34834 0.35020 0.35100 0.35266 0.35524 Eigenvalues --- 0.35542 0.35581 0.35602 0.35674 0.35748 Eigenvalues --- 0.35975 0.36074 0.36189 0.36440 0.37282 Eigenvalues --- 0.38542 0.40769 0.42013 0.42736 0.43392 Eigenvalues --- 0.43704 0.44379 0.45984 0.46141 0.46751 Eigenvalues --- 0.47275 0.47374 0.47644 0.47845 0.48432 Eigenvalues --- 0.48743 0.48955 0.51430 0.52015 0.52133 Eigenvalues --- 0.52939 0.53972 0.55755 0.59828 0.62933 Eigenvalues --- 0.66899 0.68608 1.31074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-3.79959187D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21754249D-03 Quartic linear search produced a step of -0.69216. Iteration 1 RMS(Cart)= 0.00004071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 -0.00000 0.00000 3.24730 R3 2.56430 0.00000 0.00000 -0.00000 0.00000 2.56430 R4 2.54415 -0.00000 -0.00000 0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 -0.00000 0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 -0.00000 -0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 0.00000 2.53900 R9 2.73850 -0.00000 -0.00000 0.00000 -0.00000 2.73850 R10 2.48977 -0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 0.00000 0.00000 2.18717 R16 2.04290 0.00000 -0.00000 0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 -0.00000 0.00000 2.95407 R22 2.88271 -0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 -0.00000 0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 0.00000 -0.00000 2.78464 R32 2.70982 0.00000 -0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 -0.00000 -0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 0.00000 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1.86281 0.00000 0.00000 -0.00000 0.00000 1.86281 A3 1.90973 0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 0.00000 -0.00000 0.00000 2.11318 A5 2.25997 0.00000 -0.00000 0.00000 -0.00000 2.25997 A6 1.79151 0.00000 0.00000 -0.00000 0.00000 1.79151 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 -0.00000 -0.00000 0.00000 -0.00000 1.96045 A9 2.00639 -0.00000 -0.00000 0.00000 0.00000 2.00639 A10 2.12462 0.00000 -0.00000 0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 -0.00000 0.00000 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 -0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89735 -0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 -0.00000 0.00000 -0.00000 0.00000 1.85714 A18 1.92679 -0.00000 0.00000 -0.00000 0.00000 1.92679 A19 1.91597 0.00000 -0.00000 0.00000 -0.00000 1.91597 A20 1.89647 -0.00000 -0.00000 0.00000 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-0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D120 0.00061 0.00000 -0.00000 -0.00000 -0.00000 0.00061 D121 3.13817 0.00000 -0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 -0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 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 0.000041 0.000004 NO Predicted change in Energy=-1.235178D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978036 7.926470 6.673609 2 9 0 -1.989417 10.819148 2.821698 3 9 0 2.367593 9.376290 -0.054880 4 8 0 1.084493 8.418457 4.469848 5 7 0 1.125853 11.197435 5.089296 6 7 0 2.143093 10.918452 5.935837 7 7 0 2.702380 12.622760 4.566907 8 7 0 -0.492320 7.381519 6.489978 9 7 0 3.769247 4.254654 11.990163 10 6 0 3.060262 11.796424 5.583909 11 6 0 1.480506 12.212827 4.284059 12 6 0 -0.101839 10.427953 5.115858 13 6 0 -0.055086 9.191363 4.179650 14 6 0 -1.351159 8.339213 4.373846 15 6 0 -1.368845 7.117854 3.443976 16 6 0 -1.478305 7.879561 5.803325 17 6 0 -2.193831 7.228742 8.034156 18 6 0 -0.874518 7.012777 7.765496 19 6 0 2.985363 4.722488 11.278664 20 6 0 0.121029 6.429863 8.682284 21 6 0 -0.114473 6.371380 10.060191 22 6 0 0.818197 5.810054 10.914170 23 6 0 2.013879 5.301863 10.397283 24 6 0 2.264420 5.361919 9.023813 25 6 0 1.322501 5.922422 8.178011 26 6 0 0.069762 9.649392 2.729939 27 6 0 1.178936 9.295024 1.966160 28 6 0 1.283352 9.734474 0.658326 29 6 0 0.320502 10.524924 0.057866 30 6 0 -0.791303 10.885701 0.808370 31 6 0 -0.893039 10.445727 2.114679 32 1 0 4.018718 11.847792 6.081312 33 1 0 0.825656 12.618046 3.526314 34 1 0 0.912962 7.973633 5.322942 35 1 0 -2.207695 8.974681 4.140624 36 1 0 -2.744094 7.002975 8.934773 37 1 0 -1.027566 6.782156 10.475296 38 1 0 0.628853 5.770821 11.980418 39 1 0 3.191706 4.967742 8.624673 40 1 0 1.511284 5.963631 7.112568 41 1 0 1.953997 8.677635 2.398875 42 1 0 0.440847 10.847464 -0.969074 43 1 0 -1.579814 11.502626 0.394556 44 1 0 -0.929734 11.081075 4.841290 45 1 0 -0.240081 10.104679 6.146837 46 1 0 -0.486664 6.499193 3.616898 47 1 0 -2.259780 6.513950 3.627459 48 1 0 -1.377156 7.427777 2.397718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917537 0.000000 3 F 8.714946 5.416648 0.000000 4 O 4.647877 4.234222 4.799682 0.000000 5 N 5.481894 3.871693 5.596520 2.847481 0.000000 6 N 5.976807 5.175458 6.190101 3.085406 1.352495 7 N 7.665537 5.320877 5.657964 4.505900 2.188579 8 N 2.551367 5.245461 7.415752 2.764509 4.375113 9 N 9.342046 12.661578 13.163543 9.005571 10.139611 10 C 7.254311 5.838162 6.175175 4.068839 2.084555 11 C 6.630340 4.015123 5.259207 3.819501 1.343580 12 C 4.117829 2.996524 5.825858 2.421319 1.449150 13 C 4.045173 2.869730 4.882091 1.407210 2.499279 14 C 2.847103 2.994430 5.875224 2.438831 3.849271 15 C 3.697822 3.804197 5.594952 2.960211 5.057032 16 C 1.734586 4.218116 7.165870 2.938793 4.277822 17 C 1.718398 6.332655 9.531582 4.986695 5.953405 18 C 2.540047 6.338185 8.789525 4.083498 5.354894 19 C 8.187440 11.551536 12.267385 7.977059 9.148279 20 C 3.984823 7.620123 9.490338 4.756826 6.053841 21 C 4.699706 8.700220 10.839963 6.072889 7.038396 22 C 6.072311 9.922793 11.637814 6.957296 7.940258 23 C 6.758219 10.190991 11.223804 6.761021 7.982549 24 C 6.291560 9.292077 9.927159 5.610103 7.129517 25 C 4.977354 7.977268 8.988989 4.476306 6.115930 26 C 5.273525 2.370014 3.620750 2.360543 3.013026 27 C 6.427552 3.618475 2.346085 2.654381 3.657316 28 C 7.590253 4.070346 1.346305 4.037220 4.668893 29 C 7.835839 3.614009 2.350033 4.948380 5.139664 30 C 6.923863 2.343800 3.605848 4.797116 4.700956 31 C 5.610500 1.356969 4.059852 3.683378 3.672782 32 H 8.042521 6.912372 6.818166 4.792372 3.126616 33 H 6.810611 3.414258 5.070651 4.312053 2.133346 34 H 4.119028 4.772523 5.744943 0.977272 3.239262 35 H 2.847488 2.277996 6.220675 3.355038 4.117421 36 H 2.453658 7.245854 10.610176 6.049564 6.881692 37 H 4.423416 8.706320 11.364032 6.572951 7.289781 38 H 6.768951 10.780681 12.683494 7.976606 8.785370 39 H 7.115226 9.734347 9.769805 5.797444 7.454912 40 H 4.919291 7.364952 7.984474 3.632120 5.624491 41 H 6.569821 4.507258 2.584588 2.261004 3.778039 42 H 8.867445 4.502993 2.590840 5.991346 6.107009 43 H 7.360057 2.554592 4.506142 5.763561 5.427187 44 H 4.183833 2.295711 6.144196 3.359258 2.073761 45 H 3.538147 3.824551 6.766964 2.722156 2.044085 46 H 4.193750 4.642480 5.468676 2.622905 5.180892 47 H 3.433677 4.388288 6.570022 3.939661 5.961083 48 H 4.592903 3.472178 4.882119 3.366733 5.264976 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445488 6.432334 0.000000 9 N 9.149068 11.236910 7.628256 0.000000 10 C 1.317531 1.358383 5.738744 9.920738 0.000000 11 C 2.200636 1.319478 5.665656 11.311715 2.087733 12 C 2.439810 3.603078 3.364735 10.017535 3.477164 13 C 3.301366 4.419057 2.967208 10.000037 4.296938 14 C 4.615418 5.900612 2.476448 10.045421 5.733864 15 C 5.743485 6.938287 3.180557 10.374740 6.788617 16 C 4.729369 6.442421 1.300655 8.885591 5.999045 17 C 6.068427 8.067845 2.302816 7.749419 7.380577 18 C 5.263831 7.382214 1.381662 6.857085 6.566969 19 C 8.224670 10.370249 6.488162 1.157399 9.081653 20 C 5.637300 7.870939 2.467398 5.383595 6.858498 21 C 6.540853 8.785817 3.729554 4.825827 7.716679 22 C 7.254990 9.500045 4.874468 3.505100 8.323170 23 C 7.174069 9.384181 5.086555 2.591376 8.151246 24 C 6.358095 8.530864 4.254259 3.505677 7.339561 25 C 5.537240 7.735546 2.876108 4.827062 6.652298 26 C 4.023306 4.375619 4.426859 11.337598 4.658109 27 C 4.395844 4.489832 5.188403 11.515019 4.783774 28 C 5.476594 5.062888 6.534338 12.830380 5.627648 29 C 6.166623 5.514137 7.205119 13.913657 6.297631 30 C 5.907848 5.417545 6.682017 13.776861 6.202398 31 C 4.903347 4.866202 5.356602 12.553545 5.430334 32 H 2.098286 2.150987 6.361137 9.624578 1.081058 33 H 3.229561 2.145914 6.159674 12.257561 3.146780 34 H 3.249742 5.038650 1.920258 8.151136 4.392350 35 H 5.092190 6.131805 3.316646 10.936991 6.147900 36 H 6.943282 8.962383 3.345266 7.701447 8.239902 37 H 6.911491 9.106822 4.065523 5.629610 8.110418 38 H 8.082573 10.305762 5.830635 3.487253 9.117838 39 H 6.613650 8.677799 4.894415 3.488348 7.476256 40 H 5.131679 7.227939 2.532283 5.640029 6.225561 41 H 4.191314 4.563381 4.939788 10.716841 4.592941 42 H 7.111995 6.238051 8.277743 14.915939 7.120635 43 H 6.701275 6.082795 7.437765 14.683449 6.967497 44 H 3.265998 3.955292 4.073845 10.944717 4.121077 45 H 2.527106 4.182700 2.756260 9.189231 3.751153 46 H 5.641183 6.969260 3.005515 9.657241 6.671617 47 H 6.641802 7.926105 3.474278 10.554071 7.748230 48 H 6.090587 6.952399 4.187084 11.338835 6.994825 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390898 1.551717 0.000000 14 C 4.799091 2.544448 1.563226 0.000000 15 C 5.897736 3.918833 2.562542 1.535151 0.000000 16 C 5.462593 2.976839 2.526400 1.506936 2.481674 17 C 7.239136 4.809142 4.825280 3.916773 4.665046 18 C 6.686334 4.391018 4.275044 3.672861 4.350969 19 C 10.358295 8.947812 8.922510 8.919789 9.277890 20 C 7.391566 5.362256 5.284943 4.937165 5.489347 21 C 8.368403 6.395496 6.522009 6.142986 6.775321 22 C 9.240808 7.469396 7.586148 7.340204 7.892864 23 C 9.242155 7.658101 7.620223 7.538619 7.942866 24 C 8.367481 6.821730 6.596262 6.599916 6.886109 25 C 7.399799 5.630749 5.345149 5.240325 5.575257 26 C 3.313108 2.515594 1.525463 2.537325 2.998020 27 C 3.738606 3.583924 2.536354 3.621036 3.662675 28 C 4.396254 4.719032 3.806062 4.763664 4.651956 29 C 4.696311 5.076520 4.348396 5.118541 5.091930 30 C 4.359220 4.386268 3.844259 4.417087 4.634290 31 C 3.669137 3.103770 2.557283 3.122677 3.614991 32 H 3.131435 4.463971 5.221955 6.637857 7.638958 33 H 1.080374 2.860666 3.597876 4.874961 5.922392 34 H 4.401381 2.663906 1.930570 2.482071 3.077257 35 H 4.910091 2.738195 2.163839 1.091726 2.153322 36 H 8.162043 5.770277 5.884811 4.952561 5.661569 37 H 8.608951 6.547700 6.810665 6.305302 7.047597 38 H 10.072671 8.327363 8.545166 8.269040 8.869957 39 H 8.617447 7.278264 6.938218 7.076296 7.229193 40 H 6.859582 5.149679 4.633982 4.619261 4.804783 41 H 4.034315 3.830414 2.733403 3.865113 3.816599 42 H 5.526347 6.123471 5.431204 6.168420 6.054749 43 H 4.999818 5.062611 4.689741 5.088636 5.345063 44 H 2.720410 1.089663 2.184899 2.813167 4.225213 45 H 3.297673 1.089281 2.176739 2.737674 4.183383 46 H 6.079513 4.222573 2.784013 2.169331 1.091277 47 H 6.848216 4.710781 3.511998 2.171237 1.091848 48 H 5.883981 4.244500 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737621 6.605467 5.699689 0.000000 20 C 3.598319 2.533151 1.473569 4.226195 0.000000 21 C 4.717580 3.027147 2.500937 3.716518 1.399110 22 C 5.973066 4.402212 3.771734 2.451992 2.418992 23 C 6.320152 5.196350 4.265720 1.433977 2.792219 24 C 5.542387 4.933604 3.763193 2.452139 2.418940 25 C 4.161014 3.753898 2.487154 3.717392 1.398328 26 C 3.869692 6.254448 5.761965 10.288626 6.767453 27 C 4.877324 7.243317 6.561830 10.530622 7.377983 28 C 6.126864 8.530672 7.910493 11.866273 8.755305 29 C 6.576013 8.989321 8.553993 12.910308 9.549341 30 C 5.870130 8.219028 7.962918 12.723029 9.093150 31 C 4.531429 6.861579 6.611900 11.479377 7.764595 32 H 6.785381 7.984046 7.082203 8.879767 7.163169 33 H 5.739883 7.647388 7.230512 11.274002 8.085428 34 H 2.440854 4.190191 3.175594 7.094746 3.780948 35 H 2.120347 4.267094 4.331989 9.797991 5.703134 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820246 2.742039 2.723899 4.581619 2.158302 38 H 6.858818 5.066168 4.644152 2.672939 3.401457 39 H 6.184472 5.870676 4.631904 2.673274 3.401496 40 H 3.784515 4.022152 2.686834 4.590174 2.148067 41 H 4.899785 7.145639 6.290697 9.775354 6.920512 42 H 7.639174 10.054593 9.629523 13.928280 10.619143 43 H 6.510890 8.775341 8.659501 13.611574 9.864697 44 H 3.387643 5.160697 5.010496 9.858975 6.122998 45 H 2.569504 3.956024 3.547172 8.105993 4.479193 46 H 2.769337 4.791537 4.198221 8.597343 5.102180 47 H 2.685142 4.464779 4.392167 9.447847 5.588075 48 H 3.436932 5.698773 5.407209 10.257747 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031930 9.070960 9.026005 7.925389 6.718716 27 C 8.702524 9.609476 9.366231 8.152181 7.069805 28 C 10.082628 10.990896 10.725157 9.490159 8.430833 29 C 10.839171 11.846393 11.706897 10.527281 9.387427 30 C 10.316656 11.422779 11.445329 10.360652 9.133122 31 C 8.963126 10.092019 10.174037 9.140612 7.882442 32 H 7.931320 8.369835 8.092971 7.335014 6.839279 33 H 9.088247 10.046355 10.106861 9.216503 8.168018 34 H 5.105327 5.995989 5.839461 4.726937 3.539295 35 H 6.797061 8.065471 8.393871 7.543037 6.170824 36 H 2.929229 4.246291 5.260325 5.271262 4.275216 37 H 1.083876 2.131768 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140590 1.082823 41 H 8.263966 9.056672 8.681817 7.414859 6.433381 42 H 11.915889 12.912373 12.744497 11.544454 10.426050 43 H 11.040898 12.199104 12.305229 11.267231 10.007212 44 H 7.076920 8.229143 8.540094 7.772056 6.543543 45 H 5.409958 6.503171 6.798064 6.086320 4.904957 46 H 6.455299 7.444982 7.325294 6.172243 4.940597 47 H 6.782530 7.941384 8.097150 7.135559 5.821526 48 H 7.837337 8.942403 8.944925 7.837984 6.554848 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626625 5.613863 6.430950 7.190875 7.201794 33 H 3.165200 3.688002 4.092655 4.082459 3.605939 34 H 3.200440 3.617292 4.999639 5.880571 5.636135 35 H 2.762622 4.037348 4.989098 5.046181 4.094152 36 H 7.308986 8.318967 9.601093 10.029723 9.215606 37 H 8.331610 9.142677 10.508540 11.151163 10.504492 38 H 10.046256 10.630520 12.013688 12.839152 12.369054 39 H 8.149372 8.192216 9.477670 10.607368 10.582116 40 H 5.905105 6.139556 7.478533 8.484821 8.322956 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739801 3.987836 4.920191 4.975293 4.040023 45 H 3.460994 4.488564 5.708034 6.129145 5.423382 46 H 3.319648 3.649086 4.727912 5.433667 5.217479 47 H 4.007905 4.724304 5.633942 5.957160 5.405173 48 H 2.671988 3.194755 3.927422 4.236658 3.850518 31 32 33 34 35 31 C 0.000000 32 H 6.467249 0.000000 33 H 3.108954 4.161364 0.000000 34 H 4.434618 5.022943 4.980570 0.000000 35 H 2.827853 7.126659 4.780451 3.484031 0.000000 36 H 7.860829 8.794892 8.574589 5.230827 5.211451 37 H 9.129061 8.392422 9.261771 5.633118 6.806463 38 H 11.022872 9.122512 10.880952 7.018197 8.931579 39 H 9.437875 7.381580 9.493082 5.012931 8.081819 40 H 7.130838 6.478740 7.590293 2.756966 5.632911 41 H 3.363411 5.279518 4.251013 3.182694 4.521240 42 H 3.383811 7.969301 4.846808 6.933344 6.052364 43 H 2.132492 7.987609 4.103456 6.554137 4.562649 44 H 2.799897 5.158749 2.678216 3.644683 2.561447 45 H 4.098898 4.602185 3.784171 2.559232 3.028745 46 H 4.242279 7.414803 6.258654 2.653961 3.060111 47 H 4.428923 8.595976 6.840331 3.882219 2.514209 48 H 3.069610 7.888020 5.750218 3.754935 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316989 0.000000 38 H 4.708601 2.455996 0.000000 39 H 6.282679 4.951682 4.298160 0.000000 40 H 4.744356 4.292281 4.950942 2.470237 0.000000 41 H 8.221588 8.815391 10.100076 7.352264 5.457171 42 H 11.090994 12.233420 13.910320 11.583537 9.503189 43 H 9.723052 11.144916 13.113505 11.541531 9.239429 44 H 6.056352 7.087474 9.033002 8.286922 6.107823 45 H 4.864488 5.513153 7.319019 6.656197 4.598717 46 H 5.799102 6.885511 8.468965 6.399497 4.061814 47 H 5.351756 6.962985 8.869519 7.555237 5.164278 48 H 6.691941 8.110876 9.929639 8.105631 5.719845 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478596 5.974396 4.513730 0.000000 45 H 4.571395 7.186903 6.069422 1.770147 0.000000 46 H 3.490847 6.387400 6.050852 4.763306 4.411453 47 H 4.893553 6.870287 5.983386 4.909280 4.829056 48 H 3.557911 5.131733 4.545121 4.417898 4.744960 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299193 0.0724512 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4527439013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40162.chk" B after Tr= -0.000039 0.000018 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000051 0.000018 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2253. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2253. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3428 2052. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000027 0.000000602 0.000000197 2 9 0.000000385 0.000001089 0.000000639 3 9 -0.000000339 0.000000403 -0.000000071 4 8 -0.000000117 -0.000000125 -0.000000068 5 7 0.000000741 -0.000000090 0.000000330 6 7 0.000000667 -0.000000482 0.000000289 7 7 0.000001067 -0.000000550 0.000000542 8 7 -0.000000140 0.000000251 -0.000000076 9 7 -0.000000437 -0.000002102 -0.000001083 10 6 0.000000989 -0.000000797 0.000000259 11 6 0.000000920 -0.000000083 0.000000508 12 6 0.000000328 -0.000000018 0.000000395 13 6 0.000000046 0.000000437 -0.000000008 14 6 -0.000000222 0.000000574 0.000000243 15 6 -0.000000611 0.000000855 -0.000000066 16 6 -0.000000132 0.000000396 -0.000000014 17 6 -0.000000136 0.000000237 -0.000000001 18 6 -0.000000195 -0.000000090 -0.000000114 19 6 -0.000000558 -0.000001694 -0.000001051 20 6 -0.000000175 -0.000000521 -0.000000349 21 6 -0.000000111 -0.000000704 -0.000000319 22 6 -0.000000030 -0.000001154 -0.000000567 23 6 -0.000000339 -0.000001337 -0.000000768 24 6 -0.000000458 -0.000001178 -0.000000578 25 6 -0.000000454 -0.000000717 -0.000000557 26 6 -0.000000072 0.000000550 0.000000270 27 6 -0.000000158 0.000000389 0.000000050 28 6 -0.000000183 0.000000580 0.000000147 29 6 -0.000000035 0.000000946 0.000000332 30 6 0.000000162 0.000001123 0.000000561 31 6 0.000000155 0.000000975 0.000000519 32 1 0.000000971 -0.000001105 0.000000174 33 1 0.000000886 0.000000178 0.000000650 34 1 -0.000000083 -0.000000104 -0.000000133 35 1 0.000000012 0.000000993 0.000000410 36 1 -0.000000033 0.000000241 0.000000053 37 1 0.000000041 -0.000000522 -0.000000173 38 1 -0.000000063 -0.000001237 -0.000000533 39 1 -0.000000666 -0.000001320 -0.000000933 40 1 -0.000000545 -0.000000603 -0.000000599 41 1 -0.000000266 0.000000077 -0.000000171 42 1 -0.000000061 0.000001108 0.000000402 43 1 0.000000297 0.000001418 0.000000717 44 1 0.000000676 0.000000517 0.000000544 45 1 0.000000501 0.000000018 0.000000367 46 1 -0.000000784 0.000000531 -0.000000284 47 1 -0.000000776 0.000001028 -0.000000084 48 1 -0.000000637 0.000001017 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002102 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000042 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 98 132 DE= -4.32D-11 DEPred=-1.24D-11 R= 3.50D+00 Trust test= 3.50D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00265 0.00293 0.00450 0.00535 0.00611 Eigenvalues --- 0.00874 0.01041 0.01332 0.01603 0.01667 Eigenvalues --- 0.01845 0.01966 0.02124 0.02130 0.02164 Eigenvalues --- 0.02177 0.02194 0.02222 0.02232 0.02238 Eigenvalues --- 0.02243 0.02247 0.02265 0.02273 0.02286 Eigenvalues --- 0.02294 0.02311 0.02328 0.02377 0.02523 Eigenvalues --- 0.02546 0.02888 0.03234 0.03573 0.04418 Eigenvalues --- 0.04812 0.05108 0.05257 0.05527 0.05581 Eigenvalues --- 0.05741 0.05999 0.06737 0.07051 0.07444 Eigenvalues --- 0.08467 0.08531 0.08651 0.09769 0.12971 Eigenvalues --- 0.15107 0.15723 0.15908 0.15961 0.15983 Eigenvalues --- 0.15995 0.16001 0.16003 0.16004 0.16017 Eigenvalues --- 0.16037 0.16139 0.16618 0.17336 0.17886 Eigenvalues --- 0.19247 0.19655 0.21807 0.22014 0.22088 Eigenvalues --- 0.22681 0.23065 0.23318 0.23601 0.23906 Eigenvalues --- 0.24121 0.24628 0.24965 0.24999 0.25026 Eigenvalues --- 0.25314 0.25696 0.25822 0.26297 0.27002 Eigenvalues --- 0.28618 0.29449 0.30094 0.30455 0.32283 Eigenvalues --- 0.33088 0.33785 0.34290 0.34633 0.34719 Eigenvalues --- 0.34834 0.35011 0.35099 0.35267 0.35524 Eigenvalues --- 0.35542 0.35581 0.35602 0.35665 0.35748 Eigenvalues --- 0.35974 0.36074 0.36190 0.36437 0.37273 Eigenvalues --- 0.38486 0.40771 0.42023 0.42735 0.43373 Eigenvalues --- 0.43687 0.44374 0.45973 0.46140 0.46753 Eigenvalues --- 0.47278 0.47372 0.47634 0.47836 0.48430 Eigenvalues --- 0.48743 0.48951 0.51321 0.52011 0.52133 Eigenvalues --- 0.52933 0.53971 0.55744 0.59811 0.62923 Eigenvalues --- 0.66879 0.68230 1.31077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-4.31998122D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.65033535D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 -0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 -0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 -0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 -0.00000 0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 0.00000 0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 -0.00000 0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 -0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 -0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 0.00000 0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 -0.00000 0.00000 0.00000 0.00000 1.91525 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86985 0.00000 0.00000 -0.00000 -0.00000 1.86985 A24 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91185 A25 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A26 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92793 A27 1.94766 -0.00000 0.00000 0.00000 0.00000 1.94766 A28 1.93272 0.00000 0.00000 0.00000 0.00000 1.93272 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90145 -0.00000 0.00000 -0.00000 -0.00000 1.90145 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89019 A33 1.92382 0.00000 0.00000 -0.00000 -0.00000 1.92382 A34 1.92587 -0.00000 0.00000 0.00000 0.00000 1.92587 A35 1.93359 -0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A37 1.89557 -0.00000 0.00000 0.00000 0.00000 1.89557 A38 1.88809 -0.00000 0.00000 -0.00000 -0.00000 1.88809 A39 1.98331 0.00000 0.00000 -0.00000 -0.00000 1.98330 A40 2.14199 -0.00000 0.00000 -0.00000 -0.00000 2.14199 A41 2.15751 0.00000 0.00000 0.00000 0.00000 2.15752 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10941 0.00000 0.00000 -0.00000 -0.00000 2.10941 A44 2.24536 -0.00000 0.00000 -0.00000 -0.00000 2.24536 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08638 -0.00000 0.00000 0.00000 0.00000 2.08638 A47 2.20649 0.00000 0.00000 -0.00000 -0.00000 2.20649 A48 2.11244 0.00000 0.00000 -0.00000 -0.00000 2.11244 A49 2.09402 -0.00000 0.00000 0.00000 0.00000 2.09402 A50 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A51 2.10757 -0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09802 -0.00000 0.00000 -0.00000 -0.00000 2.09802 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08948 0.00000 0.00000 0.00000 0.00000 2.08948 A55 2.09928 -0.00000 0.00000 0.00000 0.00000 2.09928 A56 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A59 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A60 2.08963 0.00000 0.00000 0.00000 0.00000 2.08963 A61 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10734 -0.00000 0.00000 0.00000 0.00000 2.10734 A64 2.08383 -0.00000 0.00000 0.00000 0.00000 2.08384 A65 2.09198 0.00000 0.00000 -0.00000 -0.00000 2.09198 A66 2.10600 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 A69 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A70 2.09064 0.00000 0.00000 0.00000 0.00000 2.09065 A71 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A72 2.06804 -0.00000 0.00000 -0.00000 -0.00000 2.06804 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14053 -0.00000 0.00000 -0.00000 -0.00000 2.14053 A75 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 A76 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A77 2.12217 -0.00000 0.00000 -0.00000 -0.00000 2.12217 A78 2.07931 0.00000 0.00000 0.00000 0.00000 2.07931 A79 2.12245 -0.00000 0.00000 -0.00000 -0.00000 2.12245 A80 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A81 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A82 2.05365 0.00000 0.00000 0.00000 0.00000 2.05365 A83 2.15154 -0.00000 0.00000 -0.00000 -0.00000 2.15154 A84 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D2 3.11346 -0.00000 0.00000 -0.00000 -0.00000 3.11345 D3 0.00683 0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11453 0.00000 0.00000 -0.00000 -0.00000 -3.11453 D5 1.27073 -0.00000 0.00000 -0.00002 -0.00002 1.27071 D6 -0.83674 -0.00000 0.00000 -0.00002 -0.00002 -0.83676 D7 -2.93555 -0.00000 0.00000 -0.00002 -0.00002 -2.93557 D8 0.00095 -0.00000 0.00000 0.00000 0.00000 0.00095 D9 3.11821 -0.00000 0.00000 -0.00000 -0.00000 3.11821 D10 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D11 -3.13405 -0.00000 0.00000 -0.00000 -0.00000 -3.13405 D12 -3.11609 0.00000 0.00000 0.00000 0.00000 -3.11609 D13 0.03455 -0.00000 0.00000 0.00000 0.00000 0.03455 D14 -1.55947 -0.00000 0.00000 -0.00001 -0.00001 -1.55948 D15 2.58136 -0.00000 0.00000 -0.00001 -0.00001 2.58136 D16 0.54172 -0.00000 0.00000 -0.00001 -0.00001 0.54171 D17 1.55238 -0.00000 0.00000 -0.00001 -0.00001 1.55237 D18 -0.58997 -0.00000 0.00000 -0.00001 -0.00001 -0.58998 D19 -2.62961 -0.00000 0.00000 -0.00001 -0.00001 -2.62963 D20 -0.00012 0.00000 0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13439 D22 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D23 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D24 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D25 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00743 0.00000 0.00000 -0.00000 -0.00000 -0.00743 D27 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12024 D28 0.01302 -0.00000 0.00000 0.00000 0.00000 0.01302 D29 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D30 0.92683 -0.00000 0.00000 -0.00001 -0.00001 0.92682 D31 3.04195 -0.00000 0.00000 -0.00001 -0.00001 3.04194 D32 -1.12266 -0.00000 0.00000 -0.00001 -0.00001 -1.12267 D33 3.05263 -0.00000 0.00000 -0.00001 -0.00001 3.05262 D34 -1.11544 -0.00000 0.00000 -0.00001 -0.00001 -1.11545 D35 1.00314 -0.00000 0.00000 -0.00001 -0.00001 1.00313 D36 -1.14026 -0.00000 0.00000 -0.00001 -0.00001 -1.14027 D37 0.97486 -0.00000 0.00000 -0.00001 -0.00001 0.97485 D38 3.09344 -0.00000 0.00000 -0.00001 -0.00001 3.09342 D39 -1.05502 -0.00000 0.00000 -0.00001 -0.00001 -1.05503 D40 1.07486 -0.00000 0.00000 -0.00001 -0.00001 1.07485 D41 3.14029 0.00000 0.00000 -0.00001 -0.00001 3.14029 D42 3.11866 -0.00000 0.00000 -0.00001 -0.00001 3.11865 D43 -1.03465 -0.00000 0.00000 -0.00001 -0.00001 -1.03465 D44 1.03079 -0.00000 0.00000 -0.00001 -0.00001 1.03078 D45 1.00847 -0.00000 0.00000 -0.00001 -0.00001 1.00846 D46 3.13834 -0.00000 0.00000 -0.00001 -0.00001 3.13834 D47 -1.07941 0.00000 0.00000 -0.00001 -0.00001 -1.07942 D48 -0.01007 0.00000 0.00000 0.00000 0.00000 -0.01007 D49 -3.13617 0.00000 0.00000 0.00000 0.00000 -3.13616 D50 2.06760 0.00000 0.00000 0.00000 0.00000 2.06761 D51 -1.05849 0.00000 0.00000 0.00000 0.00000 -1.05849 D52 -2.10670 0.00000 0.00000 0.00000 0.00000 -2.10670 D53 1.05039 0.00000 0.00000 0.00000 0.00000 1.05039 D54 1.00361 0.00000 0.00000 0.00000 0.00000 1.00361 D55 3.09768 0.00000 0.00000 0.00000 0.00000 3.09768 D56 -1.09496 -0.00000 0.00000 0.00000 0.00000 -1.09496 D57 -1.14039 -0.00000 0.00000 -0.00000 -0.00000 -1.14039 D58 0.95367 0.00000 0.00000 -0.00000 -0.00000 0.95367 D59 3.04422 -0.00000 0.00000 -0.00000 -0.00000 3.04422 D60 3.08023 0.00000 0.00000 -0.00000 -0.00000 3.08023 D61 -1.10889 0.00000 0.00000 -0.00000 -0.00000 -1.10889 D62 0.98166 0.00000 0.00000 -0.00000 -0.00000 0.98166 D63 2.38665 0.00000 0.00000 0.00005 0.00005 2.38670 D64 -0.78628 0.00000 0.00000 0.00004 0.00004 -0.78623 D65 -1.74366 0.00000 0.00000 0.00005 0.00005 -1.74360 D66 1.36660 0.00000 0.00000 0.00005 0.00005 1.36665 D67 0.32592 0.00000 0.00000 0.00005 0.00005 0.32597 D68 -2.84701 0.00000 0.00000 0.00005 0.00005 -2.84696 D69 -0.01249 -0.00000 0.00000 -0.00000 -0.00000 -0.01249 D70 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D71 3.10687 0.00000 0.00000 0.00000 0.00000 3.10687 D72 -0.02172 0.00000 0.00000 0.00000 0.00000 -0.02172 D73 2.84404 0.00000 0.00000 -0.00000 -0.00000 2.84404 D74 -0.29925 0.00000 0.00000 -0.00000 -0.00000 -0.29925 D75 -0.31120 0.00000 0.00000 -0.00000 -0.00000 -0.31121 D76 2.82869 0.00000 0.00000 -0.00000 -0.00000 2.82869 D77 3.12963 0.00000 0.00000 0.00000 0.00000 3.12963 D78 -0.02955 0.00000 0.00000 0.00000 0.00000 -0.02955 D79 -0.01029 0.00000 0.00000 0.00000 0.00000 -0.01029 D80 3.11372 0.00000 0.00000 0.00000 0.00000 3.11372 D81 -3.13282 -0.00000 0.00000 -0.00000 -0.00000 -3.13282 D82 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D83 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D84 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D85 0.00657 0.00000 0.00000 -0.00000 -0.00000 0.00657 D86 3.13915 0.00000 0.00000 -0.00000 -0.00000 3.13915 D87 -3.11764 -0.00000 0.00000 0.00000 0.00000 -3.11764 D88 0.01493 -0.00000 0.00000 -0.00000 -0.00000 0.01493 D89 3.13854 -0.00000 0.00000 -0.00000 -0.00000 3.13854 D90 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D91 0.00593 -0.00000 0.00000 -0.00000 -0.00000 0.00593 D92 -3.13218 -0.00000 0.00000 0.00000 0.00000 -3.13218 D93 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D94 0.00332 0.00000 0.00000 0.00000 0.00000 0.00332 D95 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D96 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D97 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D99 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D100 0.00427 -0.00000 0.00000 0.00000 0.00000 0.00427 D101 -3.12672 -0.00000 0.00000 0.00000 0.00000 -3.12672 D102 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D103 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D105 -0.01164 0.00000 0.00000 -0.00000 -0.00000 -0.01164 D106 3.12677 0.00000 0.00000 -0.00000 -0.00000 3.12677 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D110 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D111 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D112 3.14118 -0.00000 0.00000 0.00000 0.00000 3.14118 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D116 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 D121 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.652345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978057 7.926400 6.673582 2 9 0 -1.989414 10.819168 2.821712 3 9 0 2.367569 9.376286 -0.054895 4 8 0 1.084482 8.418438 4.469832 5 7 0 1.125874 11.197404 5.089309 6 7 0 2.143101 10.918404 5.935861 7 7 0 2.702431 12.622699 4.566932 8 7 0 -0.492322 7.381529 6.489976 9 7 0 3.769274 4.254746 11.990187 10 6 0 3.060289 11.796360 5.583940 11 6 0 1.480553 12.212787 4.284073 12 6 0 -0.101831 10.427941 5.115860 13 6 0 -0.055092 9.191356 4.179644 14 6 0 -1.351172 8.339218 4.373842 15 6 0 -1.368881 7.117870 3.443956 16 6 0 -1.478313 7.879548 5.803315 17 6 0 -2.193847 7.228681 8.034131 18 6 0 -0.874524 7.012760 7.765485 19 6 0 2.985384 4.722561 11.278681 20 6 0 0.121030 6.429869 8.682280 21 6 0 -0.114486 6.371369 10.060184 22 6 0 0.818191 5.810064 10.914169 23 6 0 2.013893 5.301913 10.397293 24 6 0 2.264448 5.361986 9.023826 25 6 0 1.322522 5.922467 8.178017 26 6 0 0.069754 9.649393 2.729936 27 6 0 1.178920 9.295019 1.966150 28 6 0 1.283335 9.734477 0.658318 29 6 0 0.320490 10.524941 0.057868 30 6 0 -0.791307 10.885724 0.808379 31 6 0 -0.893042 10.445743 2.114686 32 1 0 4.018741 11.847714 6.081353 33 1 0 0.825718 12.618015 3.526320 34 1 0 0.912957 7.973624 5.322933 35 1 0 -2.207703 8.974699 4.140635 36 1 0 -2.744114 7.002888 8.934739 37 1 0 -1.027596 6.782115 10.475280 38 1 0 0.628836 5.770819 11.980415 39 1 0 3.191751 4.967839 8.624694 40 1 0 1.511317 5.963687 7.112577 41 1 0 1.953978 8.677619 2.398857 42 1 0 0.440835 10.847487 -0.969070 43 1 0 -1.579813 11.502661 0.394573 44 1 0 -0.929713 11.081078 4.841291 45 1 0 -0.240083 10.104664 6.146836 46 1 0 -0.486706 6.499197 3.616862 47 1 0 -2.259822 6.513975 3.627439 48 1 0 -1.377199 7.427807 2.397702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917563 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647886 4.234222 4.799682 0.000000 5 N 5.481938 3.871702 5.596527 2.847475 0.000000 6 N 5.976838 5.175466 6.190127 3.085409 1.352495 7 N 7.665583 5.320895 5.657969 4.505885 2.188579 8 N 2.551367 5.245455 7.415752 2.764502 4.375080 9 N 9.342045 12.661558 13.163547 9.005564 10.139535 10 C 7.254346 5.838176 6.175199 4.068834 2.084555 11 C 6.630391 4.015139 5.259200 3.819485 1.343580 12 C 4.117874 2.996522 5.825858 2.421320 1.449150 13 C 4.045191 2.869730 4.882091 1.407210 2.499279 14 C 2.847101 2.994430 5.875224 2.438832 3.849270 15 C 3.697791 3.804189 5.594950 2.960218 5.057033 16 C 1.734587 4.218121 7.165869 2.938792 4.277823 17 C 1.718397 6.332669 9.531583 4.986701 5.953426 18 C 2.540047 6.338186 8.789526 4.083499 5.354881 19 C 8.187439 11.551518 12.267388 7.977053 9.148208 20 C 3.984823 7.620116 9.490340 4.756823 6.053804 21 C 4.699705 8.700215 10.839970 6.072895 7.038373 22 C 6.072310 9.922783 11.637822 6.957299 7.940220 23 C 6.758219 10.190976 11.223807 6.761015 7.982486 24 C 6.291560 9.292061 9.927156 5.610088 7.129437 25 C 4.977354 7.977255 8.988984 4.476290 6.115860 26 C 5.273538 2.370014 3.620750 2.360543 3.013032 27 C 6.427558 3.618475 2.346085 2.654381 3.657322 28 C 7.590258 4.070346 1.346305 4.037219 4.668900 29 C 7.835848 3.614009 2.350033 4.948380 5.139674 30 C 6.923878 2.343800 3.605849 4.797116 4.700966 31 C 5.610518 1.356969 4.059853 3.683378 3.672791 32 H 8.042551 6.912386 6.818201 4.792369 3.126616 33 H 6.810669 3.414277 5.070622 4.312032 2.133346 34 H 4.119038 4.772523 5.744945 0.977272 3.239239 35 H 2.847490 2.277998 6.220680 3.355037 4.117418 36 H 2.453657 7.245872 10.610177 6.049572 6.881722 37 H 4.423415 8.706319 11.364043 6.572963 7.289781 38 H 6.768950 10.780672 12.683504 7.976613 8.785341 39 H 7.115227 9.734326 9.769798 5.797421 7.454815 40 H 4.919292 7.364939 7.984463 3.632091 5.624408 41 H 6.569823 4.507258 2.584588 2.261003 3.778042 42 H 8.867452 4.502992 2.590841 5.991346 6.107019 43 H 7.360074 2.554592 4.506142 5.763561 5.427197 44 H 4.183897 2.295705 6.144187 3.359258 2.073761 45 H 3.538192 3.824542 6.766968 2.722163 2.044085 46 H 4.193719 4.642472 5.468668 2.622914 5.180894 47 H 3.433627 4.388280 6.570020 3.939666 5.961082 48 H 4.592875 3.472164 4.882120 3.366741 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445446 6.432295 0.000000 9 N 9.148970 11.236793 7.628257 0.000000 10 C 1.317531 1.358383 5.738700 9.920615 0.000000 11 C 2.200636 1.319478 5.665625 11.311625 2.087734 12 C 2.439810 3.603078 3.364714 10.017493 3.477164 13 C 3.301370 4.419054 2.967200 10.000023 4.296940 14 C 4.615415 5.900610 2.476452 10.045426 5.733861 15 C 5.743489 6.938285 3.180583 10.374786 6.788619 16 C 4.729362 6.442418 1.300655 8.885592 5.999038 17 C 6.068436 8.067865 2.302817 7.749418 7.380588 18 C 5.263805 7.382192 1.381663 6.857085 6.566941 19 C 8.224576 10.370142 6.488163 1.157399 9.081538 20 C 5.637246 7.870888 2.467399 5.383595 6.858439 21 C 6.540816 8.785782 3.729554 4.825826 7.716636 22 C 7.254935 9.499988 4.874468 3.505099 8.323105 23 C 7.173984 9.384088 5.086556 2.591376 8.151144 24 C 6.357990 8.530750 4.254261 3.505678 7.339438 25 C 5.537148 7.735451 2.876110 4.827062 6.652194 26 C 4.023321 4.375624 4.426854 11.337588 4.658122 27 C 4.395865 4.489834 5.188400 11.515016 4.783792 28 C 5.476618 5.062897 6.534337 12.830378 5.627672 29 C 6.166646 5.514153 7.205117 13.913651 6.297657 30 C 5.907866 5.417564 6.682014 13.776850 6.202421 31 C 4.903361 4.866218 5.356598 12.553531 5.430351 32 H 2.098287 2.150987 6.361090 9.624433 1.081058 33 H 3.229561 2.145914 6.159648 12.257481 3.146780 34 H 3.249718 5.038616 1.920254 8.151127 4.392320 35 H 5.092183 6.131806 3.316643 10.936986 6.147897 36 H 6.943300 8.962414 3.345266 7.701446 8.239922 37 H 6.911479 9.106817 4.065522 5.629609 8.110405 38 H 8.082529 10.305717 5.830635 3.487252 9.117785 39 H 6.613525 8.677658 4.894417 3.488349 7.476106 40 H 5.131572 7.227828 2.532287 5.640029 6.225441 41 H 4.191335 4.563375 4.939786 10.716843 4.592955 42 H 7.112019 6.238070 8.277742 14.915934 7.120664 43 H 6.701292 6.082818 7.437762 14.683435 6.967520 44 H 3.265997 3.955293 4.073835 10.944679 4.121077 45 H 2.527103 4.182701 2.756235 9.189191 3.751152 46 H 5.641191 6.969255 3.005549 9.657303 6.671620 47 H 6.641802 7.926103 3.474308 10.554130 7.748230 48 H 6.090596 6.952399 4.187106 11.338883 6.994832 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390893 1.551717 0.000000 14 C 4.799090 2.544447 1.563226 0.000000 15 C 5.897733 3.918833 2.562542 1.535152 0.000000 16 C 5.462596 2.976845 2.526402 1.506936 2.481674 17 C 7.239162 4.809169 4.825291 3.916773 4.665035 18 C 6.686322 4.391016 4.275044 3.672863 4.350983 19 C 10.358212 8.947772 8.922497 8.919795 9.277934 20 C 7.391527 5.362238 5.284937 4.937168 5.489374 21 C 8.368379 6.395488 6.522009 6.142988 6.775341 22 C 9.240766 7.469378 7.586144 7.340207 7.892891 23 C 9.242083 7.658066 7.620211 7.538624 7.942906 24 C 8.367391 6.821684 6.596244 6.599922 6.886158 25 C 7.399723 5.630709 5.345132 5.240332 5.575301 26 C 3.313108 2.515594 1.525463 2.537325 2.998017 27 C 3.738599 3.583924 2.536354 3.621036 3.662673 28 C 4.396250 4.719032 3.806062 4.763664 4.651952 29 C 4.696316 5.076519 4.348397 5.118542 5.091924 30 C 4.359231 4.386267 3.844259 4.417088 4.634283 31 C 3.669147 3.103768 2.557283 3.122677 3.614985 32 H 3.131436 4.463971 5.221958 6.637853 7.638962 33 H 1.080374 2.860666 3.597867 4.874961 5.922384 34 H 4.401352 2.663896 1.930569 2.482078 3.077280 35 H 4.910094 2.738188 2.163838 1.091726 2.153322 36 H 8.162081 5.770311 5.884824 4.952560 5.661554 37 H 8.608953 6.547708 6.810671 6.305301 7.047605 38 H 10.072639 8.327351 8.545165 8.269042 8.869981 39 H 8.617335 7.278207 6.938195 7.076304 7.229249 40 H 6.859492 5.149629 4.633959 4.619270 4.804837 41 H 4.034301 3.830416 2.733403 3.865112 3.816600 42 H 5.526353 6.123470 5.431204 6.168420 6.054743 43 H 4.999833 5.062609 4.689741 5.088637 5.345055 44 H 2.720413 1.089663 2.184899 2.813171 4.225213 45 H 3.297675 1.089281 2.176739 2.737668 4.183382 46 H 6.079506 4.222577 2.784014 2.169331 1.091277 47 H 6.848214 4.710780 3.511998 2.171237 1.091848 48 H 5.883977 4.244497 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605466 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717579 3.027146 2.500937 3.716518 1.399110 22 C 5.973066 4.402212 3.771734 2.451991 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542389 4.933603 3.763194 2.452139 2.418940 25 C 4.161016 3.753898 2.487154 3.717392 1.398328 26 C 3.869693 6.254456 5.761965 10.288616 6.767449 27 C 4.877324 7.243321 6.561831 10.530618 7.377982 28 C 6.126864 8.530676 7.910494 11.866271 8.755305 29 C 6.576014 8.989327 8.553995 12.910303 9.549340 30 C 5.870133 8.219037 7.962919 12.723019 9.093147 31 C 4.531433 6.861589 6.611901 11.479364 7.764591 32 H 6.785370 7.984050 7.082169 8.879631 7.163101 33 H 5.739890 7.647421 7.230506 11.273929 8.085398 34 H 2.440858 4.190199 3.175595 7.094738 3.780945 35 H 2.120347 4.267093 4.331986 9.797986 5.703130 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820245 2.742038 2.723898 4.581619 2.158302 38 H 6.858817 5.066168 4.644152 2.672938 3.401457 39 H 6.184474 5.870676 4.631904 2.673275 3.401496 40 H 3.784518 4.022153 2.686835 4.590174 2.148067 41 H 4.899784 7.145641 6.290697 9.775355 6.920512 42 H 7.639176 10.054598 9.629525 13.928276 10.619143 43 H 6.510894 8.775351 8.659502 13.611561 9.864693 44 H 3.387661 5.160738 5.010504 9.858941 6.122989 45 H 2.569506 3.956053 3.547168 8.105955 4.479174 46 H 2.769338 4.791528 4.198240 8.597402 5.102216 47 H 2.685141 4.464760 4.392181 9.447902 5.588107 48 H 3.436932 5.698763 5.407221 10.257792 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031931 9.070958 9.025997 7.925377 6.718705 27 C 8.702529 9.609479 9.366229 8.152172 7.069796 28 C 10.082633 10.990899 10.725156 9.490152 8.430826 29 C 10.839174 11.846394 11.706893 10.527273 9.387420 30 C 10.316655 11.422775 11.445320 10.360641 9.133113 31 C 8.963124 10.092013 10.174027 9.140598 7.882432 32 H 7.931268 8.369758 8.092852 7.334873 6.839162 33 H 9.088231 10.046321 10.106799 9.216424 8.167953 34 H 5.105331 5.995990 5.839455 4.726922 3.539279 35 H 6.797053 8.065464 8.393866 7.543035 6.170823 36 H 2.929229 4.246291 5.260324 5.271261 4.275215 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263974 9.056679 8.681817 7.414852 6.433373 42 H 11.915891 12.912374 12.744494 11.544448 10.426045 43 H 11.040895 12.199098 12.305218 11.267220 10.007203 44 H 7.076919 8.229131 8.540065 7.772019 6.543513 45 H 5.409949 6.503152 6.798029 6.086275 4.904916 46 H 6.455330 7.445022 7.325348 6.172306 4.940654 47 H 6.782551 7.941416 8.097200 7.135621 5.821583 48 H 7.837355 8.942430 8.944964 7.838031 6.554891 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626642 5.613887 6.430981 7.190908 7.201821 33 H 3.165189 3.687978 4.092632 4.082447 3.605939 34 H 3.200441 3.617293 4.999642 5.880573 5.636136 35 H 2.762624 4.037351 4.989102 5.046186 4.094157 36 H 7.308996 8.318972 9.601098 10.029731 9.215617 37 H 8.331616 9.142686 10.508549 11.151169 10.504495 38 H 10.046256 10.630526 12.013694 12.839154 12.369052 39 H 8.149355 8.192202 9.477660 10.607357 10.582102 40 H 5.905088 6.139541 7.478522 8.484811 8.322946 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739795 3.987829 4.920181 4.975283 4.040012 45 H 3.460993 4.488567 5.708036 6.129144 5.423378 46 H 3.319642 3.649080 4.727903 5.433656 5.217468 47 H 4.007903 4.724302 5.633940 5.957155 5.405166 48 H 2.671985 3.194756 3.927420 4.236651 3.850508 31 32 33 34 35 31 C 0.000000 32 H 6.467269 0.000000 33 H 3.108956 4.161364 0.000000 34 H 4.434619 5.022914 4.980541 0.000000 35 H 2.827856 7.126654 4.780458 3.484034 0.000000 36 H 7.860842 8.794905 8.574634 5.230835 5.211450 37 H 9.129064 8.392402 9.261779 5.633128 6.806453 38 H 11.022868 9.122447 10.880927 7.018201 8.931570 39 H 9.437857 7.381407 9.492983 5.012910 8.081819 40 H 7.130825 6.478608 7.590215 2.756938 5.632915 41 H 3.363411 5.279538 4.250984 3.182696 4.521242 42 H 3.383811 7.969337 4.846796 6.933347 6.052369 43 H 2.132492 7.987636 4.103466 6.554139 4.562655 44 H 2.799888 5.158748 2.678220 3.644678 2.561447 45 H 4.098893 4.602183 3.784174 2.559227 3.028728 46 H 4.242271 7.414809 6.258641 2.653991 3.060111 47 H 4.428917 8.595976 6.840327 3.882241 2.514209 48 H 3.069600 7.888031 5.750207 3.754958 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316990 0.000000 38 H 4.708601 2.455996 0.000000 39 H 6.282678 4.951682 4.298159 0.000000 40 H 4.744355 4.292282 4.950942 2.470237 0.000000 41 H 8.221590 8.815403 10.100086 7.352251 5.457154 42 H 11.091000 12.233426 13.910323 11.583528 9.503181 43 H 9.723065 11.144916 13.113500 11.541517 9.239420 44 H 6.056401 7.087488 9.032995 8.286874 6.107786 45 H 4.864523 5.513160 7.319007 6.656142 4.598667 46 H 5.799087 6.885529 8.469001 6.399569 4.061882 47 H 5.351729 6.962988 8.869545 7.555311 5.164347 48 H 6.691926 8.110883 9.929662 8.105688 5.719896 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478591 5.974385 4.513720 0.000000 45 H 4.571401 7.186902 6.069416 1.770147 0.000000 46 H 3.490844 6.387389 6.050841 4.763309 4.411460 47 H 4.893554 6.870282 5.983379 4.909282 4.829053 48 H 3.557917 5.131726 4.545109 4.417891 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299189 0.0724517 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4532780510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000046 -0.000018 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 969. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 969. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1333 708. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000028 0.000000751 0.000000238 2 9 0.000000295 0.000001104 0.000000629 3 9 -0.000000396 0.000000427 -0.000000049 4 8 -0.000000243 0.000000018 -0.000000120 5 7 0.000000685 -0.000000056 0.000000267 6 7 0.000000707 -0.000000519 0.000000329 7 7 0.000000800 -0.000000280 0.000000459 8 7 -0.000000180 -0.000000134 -0.000000085 9 7 -0.000000487 -0.000002110 -0.000001134 10 6 0.000000939 -0.000001054 0.000000275 11 6 0.000001063 -0.000000175 0.000000496 12 6 0.000000467 0.000000091 0.000000405 13 6 0.000000186 0.000000434 0.000000228 14 6 -0.000000244 0.000000394 0.000000122 15 6 -0.000000523 0.000000854 -0.000000069 16 6 -0.000000213 0.000000682 0.000000128 17 6 -0.000000099 0.000000294 0.000000018 18 6 -0.000000085 -0.000000037 -0.000000251 19 6 -0.000000417 -0.000001737 -0.000000957 20 6 -0.000000234 -0.000000519 -0.000000295 21 6 -0.000000080 -0.000000665 -0.000000364 22 6 -0.000000093 -0.000001127 -0.000000554 23 6 -0.000000394 -0.000001324 -0.000000694 24 6 -0.000000518 -0.000001155 -0.000000767 25 6 -0.000000398 -0.000000797 -0.000000564 26 6 0.000000028 0.000000513 0.000000289 27 6 -0.000000160 0.000000405 0.000000019 28 6 -0.000000124 0.000000564 0.000000146 29 6 -0.000000063 0.000000961 0.000000359 30 6 0.000000170 0.000001133 0.000000467 31 6 0.000000235 0.000000931 0.000000534 32 1 0.000001009 -0.000001106 0.000000193 33 1 0.000000936 0.000000173 0.000000695 34 1 -0.000000178 -0.000000118 -0.000000179 35 1 -0.000000050 0.000000925 0.000000354 36 1 -0.000000039 0.000000222 0.000000064 37 1 0.000000041 -0.000000485 -0.000000161 38 1 -0.000000058 -0.000001222 -0.000000529 39 1 -0.000000648 -0.000001358 -0.000000930 40 1 -0.000000547 -0.000000600 -0.000000579 41 1 -0.000000278 0.000000100 -0.000000138 42 1 -0.000000050 0.000001099 0.000000401 43 1 0.000000267 0.000001414 0.000000724 44 1 0.000000642 0.000000446 0.000000594 45 1 0.000000540 0.000000075 0.000000338 46 1 -0.000000787 0.000000553 -0.000000287 47 1 -0.000000769 0.000001017 -0.000000077 48 1 -0.000000627 0.000000998 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002110 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000047 Search for a local minimum. Step number 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 98 133 DE= 2.27D-12 DEPred=-2.65D-11 R=-8.57D-02 Trust test=-8.57D-02 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00226 0.00297 0.00450 0.00528 0.00573 Eigenvalues --- 0.00874 0.01038 0.01333 0.01605 0.01667 Eigenvalues --- 0.01845 0.01967 0.02123 0.02130 0.02162 Eigenvalues --- 0.02177 0.02193 0.02222 0.02232 0.02238 Eigenvalues --- 0.02243 0.02249 0.02264 0.02273 0.02286 Eigenvalues --- 0.02295 0.02311 0.02323 0.02372 0.02523 Eigenvalues --- 0.02543 0.02917 0.03243 0.03571 0.04415 Eigenvalues --- 0.04811 0.05090 0.05261 0.05528 0.05580 Eigenvalues --- 0.05741 0.05989 0.06737 0.07053 0.07424 Eigenvalues --- 0.08467 0.08533 0.08652 0.09765 0.12969 Eigenvalues --- 0.15110 0.15730 0.15918 0.15961 0.15983 Eigenvalues --- 0.15995 0.16001 0.16003 0.16004 0.16017 Eigenvalues --- 0.16037 0.16139 0.16623 0.17344 0.17949 Eigenvalues --- 0.19257 0.19644 0.21796 0.22015 0.22120 Eigenvalues --- 0.22664 0.23066 0.23312 0.23610 0.23914 Eigenvalues --- 0.24123 0.24625 0.24965 0.25000 0.25026 Eigenvalues --- 0.25314 0.25677 0.25822 0.26318 0.27021 Eigenvalues --- 0.28630 0.29446 0.30095 0.30457 0.32351 Eigenvalues --- 0.33088 0.33788 0.34288 0.34632 0.34718 Eigenvalues --- 0.34834 0.35021 0.35098 0.35266 0.35524 Eigenvalues --- 0.35542 0.35581 0.35602 0.35674 0.35749 Eigenvalues --- 0.35975 0.36074 0.36190 0.36436 0.37280 Eigenvalues --- 0.38555 0.40772 0.42021 0.42735 0.43381 Eigenvalues --- 0.43691 0.44378 0.45987 0.46142 0.46755 Eigenvalues --- 0.47276 0.47374 0.47635 0.47845 0.48432 Eigenvalues --- 0.48744 0.48957 0.51440 0.51995 0.52136 Eigenvalues --- 0.52940 0.53967 0.55753 0.59825 0.62926 Eigenvalues --- 0.66853 0.68466 1.31083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-4.22599991D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26202975D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 -0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 -0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 -0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 -0.00000 0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 -0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89735 -0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 -0.00000 0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 0.00000 0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 -0.00000 0.00000 0.00000 0.00000 1.86985 A24 1.91185 -0.00000 0.00000 0.00000 0.00000 1.91186 A25 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A26 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A27 1.94766 0.00000 0.00000 -0.00000 -0.00000 1.94766 A28 1.93272 -0.00000 0.00000 -0.00000 -0.00000 1.93272 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90145 -0.00000 0.00000 0.00000 0.00000 1.90145 A32 1.89019 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92382 0.00000 0.00000 0.00000 0.00000 1.92382 A34 1.92587 0.00000 0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A37 1.89557 -0.00000 0.00000 -0.00000 -0.00000 1.89557 A38 1.88809 -0.00000 0.00000 0.00000 0.00000 1.88809 A39 1.98330 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14199 0.00000 0.00000 0.00000 0.00000 2.14199 A41 2.15752 -0.00000 0.00000 -0.00000 -0.00000 2.15751 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10941 -0.00000 0.00000 0.00000 0.00000 2.10941 A44 2.24536 -0.00000 0.00000 -0.00000 -0.00000 2.24536 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08638 0.00000 0.00000 -0.00000 -0.00000 2.08638 A47 2.20649 0.00000 0.00000 0.00000 0.00000 2.20649 A48 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A49 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A50 2.07672 -0.00000 0.00000 0.00000 0.00000 2.07672 A51 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09802 -0.00000 0.00000 -0.00000 -0.00000 2.09802 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08948 0.00000 0.00000 0.00000 0.00000 2.08948 A55 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A56 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09440 -0.00000 0.00000 -0.00000 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0.00061 D121 3.13817 0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.003032D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978037 7.926466 6.673608 2 9 0 -1.989421 10.819143 2.821693 3 9 0 2.367598 9.376295 -0.054876 4 8 0 1.084491 8.418458 4.469848 5 7 0 1.125850 11.197433 5.089299 6 7 0 2.143084 10.918451 5.935849 7 7 0 2.702384 12.622753 4.566917 8 7 0 -0.492320 7.381521 6.489977 9 7 0 3.769251 4.254655 11.990159 10 6 0 3.060257 11.796419 5.583925 11 6 0 1.480512 12.212821 4.284061 12 6 0 -0.101844 10.427953 5.115856 13 6 0 -0.055089 9.191363 4.179649 14 6 0 -1.351161 8.339212 4.373845 15 6 0 -1.368849 7.117854 3.443973 16 6 0 -1.478305 7.879560 5.803323 17 6 0 -2.193830 7.228740 8.034155 18 6 0 -0.874516 7.012779 7.765495 19 6 0 2.985367 4.722490 11.278661 20 6 0 0.121032 6.429865 8.682283 21 6 0 -0.114465 6.371393 10.060191 22 6 0 0.818206 5.810066 10.914169 23 6 0 2.013882 5.301865 10.397280 24 6 0 2.264418 5.361912 9.023809 25 6 0 1.322498 5.922416 8.178008 26 6 0 0.069761 9.649392 2.729938 27 6 0 1.178937 9.295026 1.966162 28 6 0 1.283355 9.734477 0.658327 29 6 0 0.320503 10.524924 0.057866 30 6 0 -0.791303 10.885699 0.808367 31 6 0 -0.893040 10.445726 2.114677 32 1 0 4.018709 11.847788 6.081334 33 1 0 0.825668 12.618038 3.526309 34 1 0 0.912961 7.973636 5.322943 35 1 0 -2.207698 8.974681 4.140624 36 1 0 -2.744092 7.002971 8.934772 37 1 0 -1.027554 6.782176 10.475297 38 1 0 0.628866 5.770840 11.980418 39 1 0 3.191700 4.967728 8.624668 40 1 0 1.511277 5.963617 7.112564 41 1 0 1.953999 8.677639 2.398878 42 1 0 0.440850 10.847465 -0.969074 43 1 0 -1.579814 11.502623 0.394551 44 1 0 -0.929736 11.081076 4.841285 45 1 0 -0.240089 10.104680 6.146835 46 1 0 -0.486669 6.499191 3.616895 47 1 0 -2.259785 6.513952 3.627455 48 1 0 -1.377160 7.427778 2.397716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917539 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647876 4.234222 4.799681 0.000000 5 N 5.481893 3.871699 5.596519 2.847478 0.000000 6 N 5.976800 5.175464 6.190108 3.085408 1.352495 7 N 7.665536 5.320888 5.657963 4.505895 2.188579 8 N 2.551367 5.245461 7.415750 2.764506 4.375106 9 N 9.342045 12.661579 13.163537 9.005569 10.139606 10 C 7.254305 5.838171 6.175181 4.068838 2.084555 11 C 6.630342 4.015133 5.259199 3.819494 1.343580 12 C 4.117829 2.996525 5.825856 2.421319 1.449150 13 C 4.045173 2.869730 4.882091 1.407210 2.499279 14 C 2.847103 2.994429 5.875226 2.438832 3.849271 15 C 3.697821 3.804193 5.594956 2.960214 5.057033 16 C 1.734586 4.218116 7.165870 2.938791 4.277819 17 C 1.718398 6.332656 9.531581 4.986693 5.953400 18 C 2.540047 6.338186 8.789523 4.083496 5.354888 19 C 8.187439 11.551537 12.267380 7.977058 9.148273 20 C 3.984823 7.620124 9.490335 4.756824 6.053833 21 C 4.699707 8.700218 10.839957 6.072884 7.038382 22 C 6.072312 9.922792 11.637808 6.957291 7.940245 23 C 6.758219 10.190992 11.223799 6.761019 7.982543 24 C 6.291559 9.292080 9.927157 5.610104 7.129517 25 C 4.977353 7.977271 8.988987 4.476308 6.115930 26 C 5.273526 2.370014 3.620750 2.360542 3.013028 27 C 6.427553 3.618475 2.346085 2.654380 3.657315 28 C 7.590254 4.070346 1.346305 4.037219 4.668893 29 C 7.835841 3.614009 2.350033 4.948379 5.139667 30 C 6.923865 2.343800 3.605848 4.797115 4.700961 31 C 5.610502 1.356969 4.059853 3.683378 3.672786 32 H 8.042513 6.912380 6.818177 4.792372 3.126616 33 H 6.810617 3.414269 5.070634 4.312044 2.133346 34 H 4.119027 4.772524 5.744942 0.977272 3.239256 35 H 2.847487 2.277996 6.220679 3.355038 4.117421 36 H 2.453658 7.245856 10.610175 6.049562 6.881688 37 H 4.423417 8.706316 11.364024 6.572943 7.289761 38 H 6.768952 10.780679 12.683486 7.976600 8.785353 39 H 7.115225 9.734351 9.769805 5.797448 7.454918 40 H 4.919289 7.364957 7.984476 3.632126 5.624499 41 H 6.569821 4.507258 2.584588 2.261003 3.778037 42 H 8.867447 4.502992 2.590840 5.991345 6.107011 43 H 7.360059 2.554592 4.506142 5.763561 5.427192 44 H 4.183839 2.295711 6.144191 3.359257 2.073761 45 H 3.538144 3.824550 6.766964 2.722158 2.044085 46 H 4.193748 4.642477 5.468680 2.622910 5.180895 47 H 3.433675 4.388282 6.570026 3.939664 5.961083 48 H 4.592902 3.472172 4.882123 3.366735 5.264976 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445478 6.432325 0.000000 9 N 9.149058 11.236894 7.628255 0.000000 10 C 1.317531 1.358384 5.738733 9.920722 0.000000 11 C 2.200636 1.319478 5.665650 11.311706 2.087733 12 C 2.439810 3.603078 3.364733 10.017536 3.477164 13 C 3.301368 4.419057 2.967207 10.000037 4.296939 14 C 4.615417 5.900612 2.476448 10.045421 5.733863 15 C 5.743487 6.938288 3.180560 10.374742 6.788618 16 C 4.729363 6.442417 1.300655 8.885591 5.999039 17 C 6.068416 8.067839 2.302816 7.749418 7.380566 18 C 5.263819 7.382203 1.381662 6.857085 6.566956 19 C 8.224659 10.370234 6.488162 1.157399 9.081636 20 C 5.637286 7.870926 2.467398 5.383594 6.858482 21 C 6.540830 8.785796 3.729553 4.825827 7.716653 22 C 7.254969 9.500024 4.874467 3.505100 8.323144 23 C 7.174057 9.384166 5.086554 2.591376 8.151228 24 C 6.358093 8.530857 4.254260 3.505677 7.339554 25 C 5.537238 7.735540 2.876109 4.827061 6.652292 26 C 4.023312 4.375622 4.426857 11.337597 4.658114 27 C 4.395851 4.489831 5.188401 11.515016 4.783779 28 C 5.476602 5.062890 6.534337 12.830376 5.627655 29 C 6.166632 5.514144 7.205118 13.913654 6.297641 30 C 5.907856 5.417554 6.682016 13.776860 6.202409 31 C 4.903353 4.866210 5.356601 12.553544 5.430342 32 H 2.098287 2.150987 6.361125 9.624558 1.081058 33 H 3.229561 2.145914 6.159669 12.257553 3.146780 34 H 3.249737 5.038641 1.920256 8.151134 4.392342 35 H 5.092187 6.131807 3.316645 10.936990 6.147900 36 H 6.943270 8.962377 3.345265 7.701446 8.239890 37 H 6.911461 9.106796 4.065521 5.629610 8.110386 38 H 8.082547 10.305736 5.830634 3.487253 9.117806 39 H 6.613656 8.677798 4.894416 3.488348 7.476257 40 H 5.131687 7.227942 2.532285 5.640030 6.225565 41 H 4.191319 4.563376 4.939786 10.716837 4.592943 42 H 7.112004 6.238059 8.277742 14.915935 7.120646 43 H 6.701284 6.082807 7.437764 14.683448 6.967508 44 H 3.265997 3.955292 4.073846 10.944720 4.121077 45 H 2.527103 4.182700 2.756259 9.189235 3.751151 46 H 5.641188 6.969262 3.005518 9.657244 6.671620 47 H 6.641803 7.926106 3.474283 10.554076 7.748231 48 H 6.090591 6.952400 4.187086 11.338837 6.994828 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390896 1.551717 0.000000 14 C 4.799092 2.544448 1.563227 0.000000 15 C 5.897736 3.918833 2.562542 1.535151 0.000000 16 C 5.462592 2.976838 2.526399 1.506936 2.481675 17 C 7.239134 4.809141 4.825279 3.916773 4.665046 18 C 6.686328 4.391016 4.275042 3.672861 4.350971 19 C 10.358286 8.947812 8.922509 8.919789 9.277893 20 C 7.391558 5.362255 5.284941 4.937165 5.489350 21 C 8.368388 6.395490 6.522004 6.142985 6.775324 22 C 9.240794 7.469391 7.586144 7.340203 7.892867 23 C 9.242145 7.658101 7.620222 7.538619 7.942869 24 C 8.367477 6.821734 6.596264 6.599917 6.886111 25 C 7.399797 5.630754 5.345151 5.240326 5.575258 26 C 3.313107 2.515593 1.525463 2.537325 2.998021 27 C 3.738600 3.583922 2.536353 3.621038 3.662679 28 C 4.396249 4.719031 3.806062 4.763665 4.651958 29 C 4.696311 5.076520 4.348396 5.118542 5.091931 30 C 4.359225 4.386268 3.844258 4.417088 4.634289 31 C 3.669142 3.103770 2.557283 3.122677 3.614990 32 H 3.131435 4.463971 5.221957 6.637856 7.638961 33 H 1.080374 2.860666 3.597872 4.874962 5.922390 34 H 4.401373 2.663904 1.930570 2.482072 3.077262 35 H 4.910093 2.738193 2.163839 1.091726 2.153322 36 H 8.162042 5.770277 5.884811 4.952560 5.661569 37 H 8.608932 6.547689 6.810658 6.305299 7.047600 38 H 10.072653 8.327355 8.545161 8.269039 8.869961 39 H 8.617448 7.278272 6.938222 7.076298 7.229194 40 H 6.859587 5.149689 4.633988 4.619263 4.804783 41 H 4.034305 3.830413 2.733403 3.865115 3.816604 42 H 5.526348 6.123470 5.431204 6.168421 6.054750 43 H 4.999826 5.062611 4.689741 5.088637 5.345061 44 H 2.720412 1.089663 2.184899 2.813168 4.225213 45 H 3.297674 1.089281 2.176739 2.737673 4.183382 46 H 6.079513 4.222576 2.784016 2.169331 1.091277 47 H 6.848216 4.710781 3.511999 2.171237 1.091848 48 H 5.883980 4.244499 2.834323 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431491 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737621 6.605467 5.699689 0.000000 20 C 3.598319 2.533151 1.473569 4.226195 0.000000 21 C 4.717579 3.027148 2.500937 3.716518 1.399110 22 C 5.973066 4.402213 3.771734 2.451991 2.418991 23 C 6.320152 5.196350 4.265720 1.433977 2.792218 24 C 5.542387 4.933603 3.763193 2.452139 2.418940 25 C 4.161015 3.753897 2.487153 3.717392 1.398328 26 C 3.869691 6.254447 5.761963 10.288624 6.767451 27 C 4.877324 7.243316 6.561828 10.530618 7.377981 28 C 6.126864 8.530672 7.910491 11.866269 8.755302 29 C 6.576013 8.989321 8.553992 12.910305 9.549339 30 C 5.870130 8.219029 7.962918 12.723027 9.093149 31 C 4.531429 6.861579 6.611899 11.479376 7.764594 32 H 6.785373 7.984031 7.082187 8.879745 7.163150 33 H 5.739883 7.647390 7.230509 11.273994 8.085423 34 H 2.440854 4.190190 3.175591 7.094744 3.780945 35 H 2.120347 4.267093 4.331988 9.797990 5.703133 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820245 2.742042 2.723899 4.581619 2.158302 38 H 6.858817 5.066170 4.644152 2.672938 3.401456 39 H 6.184473 5.870674 4.631903 2.673274 3.401496 40 H 3.784515 4.022150 2.686833 4.590174 2.148067 41 H 4.899785 7.145638 6.290694 9.775350 6.920508 42 H 7.639174 10.054593 9.629522 13.928277 10.619142 43 H 6.510891 8.775342 8.659501 13.611573 9.864697 44 H 3.387647 5.160702 5.010499 9.858979 6.123001 45 H 2.569501 3.956022 3.547170 8.105997 4.479193 46 H 2.769338 4.791537 4.198223 8.597346 5.102183 47 H 2.685144 4.464781 4.392171 9.447852 5.588080 48 H 3.436932 5.698773 5.407211 10.257749 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031925 9.070955 9.026003 7.925391 6.718718 27 C 8.702519 9.609470 9.366228 8.152180 7.069805 28 C 10.082623 10.990890 10.725153 9.490158 8.430832 29 C 10.839167 11.846389 11.706894 10.527281 9.387427 30 C 10.316652 11.422776 11.445327 10.360653 9.133123 31 C 8.963123 10.092015 10.174036 9.140613 7.882444 32 H 7.931289 8.369803 8.092949 7.335004 6.839271 33 H 9.088237 10.046344 10.106853 9.216500 8.168017 34 H 5.105322 5.995984 5.839459 4.726939 3.539297 35 H 6.797058 8.065469 8.393870 7.543037 6.170824 36 H 2.929232 4.246293 5.260324 5.271259 4.275213 37 H 1.083876 2.131769 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263960 9.056665 8.681813 7.414858 6.433381 42 H 11.915884 12.912369 12.744494 11.544454 10.426050 43 H 11.040895 12.199101 12.305228 11.267233 10.007214 44 H 7.076918 8.229142 8.540097 7.772063 6.543551 45 H 5.409952 6.503167 6.798066 6.086328 4.904965 46 H 6.455303 7.444986 7.325297 6.172245 4.940598 47 H 6.782537 7.941391 8.097155 7.135562 5.821529 48 H 7.837339 8.942405 8.944926 7.837985 6.554849 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626632 5.613871 6.430961 7.190888 7.201806 33 H 3.165194 3.687989 4.092642 4.082452 3.605939 34 H 3.200440 3.617291 4.999639 5.880571 5.636135 35 H 2.762624 4.037351 4.989101 5.046184 4.094155 36 H 7.308986 8.318966 9.601093 10.029724 9.215607 37 H 8.331603 9.142669 10.508533 11.151157 10.504487 38 H 10.046250 10.630513 12.013680 12.839146 12.369049 39 H 8.149375 8.192218 9.477671 10.607370 10.582119 40 H 5.905109 6.139560 7.478536 8.484824 8.322960 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739799 3.987832 4.920186 4.975289 4.040020 45 H 3.460993 4.488563 5.708033 6.129145 5.423381 46 H 3.319649 3.649090 4.727915 5.433667 5.217478 47 H 4.007906 4.724307 5.633945 5.957160 5.405171 48 H 2.671988 3.194758 3.927425 4.236658 3.850516 31 32 33 34 35 31 C 0.000000 32 H 6.467259 0.000000 33 H 3.108955 4.161364 0.000000 34 H 4.434618 5.022936 4.980560 0.000000 35 H 2.827854 7.126658 4.780454 3.484032 0.000000 36 H 7.860830 8.794876 8.574592 5.230826 5.211450 37 H 9.129055 8.392384 9.261757 5.633110 6.806459 38 H 11.022867 9.122474 10.880938 7.018190 8.931576 39 H 9.437878 7.381580 9.493082 5.012936 8.081820 40 H 7.130843 6.478744 7.590296 2.756973 5.632913 41 H 3.363411 5.279523 4.250997 3.182693 4.521242 42 H 3.383811 7.969315 4.846801 6.933344 6.052367 43 H 2.132492 7.987622 4.103462 6.554138 4.562652 44 H 2.799894 5.158748 2.678219 3.644683 2.561447 45 H 4.098897 4.602182 3.784172 2.559233 3.028739 46 H 4.242279 7.414809 6.258651 2.653969 3.060111 47 H 4.428920 8.595977 6.840330 3.882225 2.514208 48 H 3.069607 7.888025 5.750214 3.754939 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316995 0.000000 38 H 4.708604 2.455996 0.000000 39 H 6.282675 4.951682 4.298159 0.000000 40 H 4.744351 4.292281 4.950942 2.470238 0.000000 41 H 8.221586 8.815383 10.100068 7.352265 5.457174 42 H 11.090995 12.233414 13.910313 11.583539 9.503192 43 H 9.723054 11.144911 13.113501 11.541534 9.239433 44 H 6.056357 7.087468 9.032999 8.286933 6.107835 45 H 4.864486 5.513141 7.319013 6.656209 4.598731 46 H 5.799101 6.885515 8.468969 6.399498 4.061814 47 H 5.351757 6.962993 8.869527 7.555239 5.164277 48 H 6.691941 8.110878 9.929641 8.105631 5.719845 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478593 5.974391 4.513728 0.000000 45 H 4.571395 7.186903 6.069421 1.770147 0.000000 46 H 3.490854 6.387400 6.050850 4.763308 4.411457 47 H 4.893559 6.870287 5.983382 4.909281 4.829055 48 H 3.557916 5.131733 4.545117 4.417896 4.744958 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299192 0.0724513 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4529633644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000034 0.000019 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 485. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2789 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 485. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 727 42. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000065 0.000000633 0.000000268 2 9 0.000000404 0.000001112 0.000000672 3 9 -0.000000308 0.000000393 -0.000000095 4 8 -0.000000058 -0.000000075 -0.000000118 5 7 0.000000683 -0.000000375 0.000000532 6 7 0.000000663 -0.000000548 0.000000091 7 7 0.000001380 -0.000000710 0.000000452 8 7 -0.000000243 0.000000250 -0.000000128 9 7 -0.000000465 -0.000002074 -0.000001108 10 6 0.000000868 -0.000000502 0.000000293 11 6 0.000000691 -0.000000070 0.000000674 12 6 0.000000574 0.000000320 0.000000353 13 6 -0.000000072 0.000000194 0.000000120 14 6 -0.000000090 0.000000879 0.000000146 15 6 -0.000000708 0.000000839 -0.000000032 16 6 -0.000000024 0.000000190 0.000000062 17 6 -0.000000084 0.000000191 0.000000053 18 6 -0.000000222 -0.000000113 -0.000000060 19 6 -0.000000451 -0.000001770 -0.000000966 20 6 -0.000000246 -0.000000493 -0.000000386 21 6 -0.000000132 -0.000000719 -0.000000294 22 6 -0.000000230 -0.000001065 -0.000000530 23 6 -0.000000278 -0.000001361 -0.000000767 24 6 -0.000000478 -0.000001149 -0.000000747 25 6 -0.000000420 -0.000000708 -0.000000577 26 6 0.000000003 0.000000608 0.000000150 27 6 -0.000000157 0.000000356 0.000000068 28 6 -0.000000248 0.000000604 0.000000098 29 6 0.000000011 0.000000957 0.000000338 30 6 0.000000134 0.000001126 0.000000619 31 6 0.000000116 0.000000919 0.000000396 32 1 0.000000946 -0.000001137 0.000000179 33 1 0.000000881 0.000000254 0.000000594 34 1 -0.000000167 -0.000000158 -0.000000118 35 1 0.000000019 0.000000959 0.000000342 36 1 -0.000000057 0.000000249 0.000000059 37 1 0.000000072 -0.000000538 -0.000000161 38 1 -0.000000071 -0.000001240 -0.000000497 39 1 -0.000000628 -0.000001317 -0.000000937 40 1 -0.000000508 -0.000000620 -0.000000570 41 1 -0.000000299 0.000000087 -0.000000155 42 1 -0.000000046 0.000001104 0.000000393 43 1 0.000000285 0.000001425 0.000000740 44 1 0.000000615 0.000000464 0.000000572 45 1 0.000000470 0.000000020 0.000000341 46 1 -0.000000703 0.000000540 -0.000000246 47 1 -0.000000729 0.000001051 -0.000000075 48 1 -0.000000628 0.000001021 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002074 RMS 0.000000616 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 0.000000060 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 98 134 DE= 1.00D-11 DEPred=-2.00D-11 R=-4.99D-01 Trust test=-4.99D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00272 0.00295 0.00451 0.00533 0.00619 Eigenvalues --- 0.00874 0.01042 0.01333 0.01610 0.01668 Eigenvalues --- 0.01845 0.01967 0.02124 0.02130 0.02165 Eigenvalues --- 0.02177 0.02193 0.02223 0.02232 0.02238 Eigenvalues --- 0.02243 0.02248 0.02265 0.02274 0.02286 Eigenvalues --- 0.02294 0.02312 0.02328 0.02377 0.02523 Eigenvalues --- 0.02547 0.02906 0.03241 0.03576 0.04420 Eigenvalues --- 0.04814 0.05111 0.05261 0.05528 0.05581 Eigenvalues --- 0.05742 0.05997 0.06737 0.07053 0.07446 Eigenvalues --- 0.08468 0.08532 0.08646 0.09764 0.12966 Eigenvalues --- 0.15110 0.15725 0.15909 0.15961 0.15983 Eigenvalues --- 0.15996 0.16001 0.16003 0.16004 0.16017 Eigenvalues --- 0.16037 0.16139 0.16616 0.17336 0.17915 Eigenvalues --- 0.19253 0.19664 0.21791 0.22015 0.22090 Eigenvalues --- 0.22679 0.23068 0.23320 0.23613 0.23910 Eigenvalues --- 0.24120 0.24626 0.24965 0.24999 0.25026 Eigenvalues --- 0.25312 0.25688 0.25822 0.26305 0.27011 Eigenvalues --- 0.28623 0.29451 0.30097 0.30456 0.32310 Eigenvalues --- 0.33088 0.33787 0.34291 0.34633 0.34718 Eigenvalues --- 0.34834 0.35015 0.35098 0.35268 0.35524 Eigenvalues --- 0.35542 0.35581 0.35602 0.35669 0.35748 Eigenvalues --- 0.35976 0.36074 0.36191 0.36436 0.37273 Eigenvalues --- 0.38525 0.40772 0.42021 0.42735 0.43374 Eigenvalues --- 0.43687 0.44375 0.45983 0.46141 0.46756 Eigenvalues --- 0.47278 0.47373 0.47634 0.47841 0.48430 Eigenvalues --- 0.48744 0.48956 0.51366 0.52012 0.52139 Eigenvalues --- 0.52937 0.53968 0.55738 0.59812 0.62884 Eigenvalues --- 0.66840 0.68077 1.31075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-7.85012795D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.72001602D-03 Skip linear search -- no minimum in search direction. 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 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 -0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 -0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 0.00000 0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 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 0.000216 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.804956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978057 7.926402 6.673583 2 9 0 -1.989414 10.819167 2.821711 3 9 0 2.367570 9.376286 -0.054895 4 8 0 1.084482 8.418439 4.469833 5 7 0 1.125874 11.197404 5.089309 6 7 0 2.143099 10.918406 5.935863 7 7 0 2.702433 12.622697 4.566932 8 7 0 -0.492323 7.381530 6.489976 9 7 0 3.769274 4.254744 11.990185 10 6 0 3.060288 11.796360 5.583942 11 6 0 1.480555 12.212786 4.284072 12 6 0 -0.101832 10.427943 5.115859 13 6 0 -0.055093 9.191357 4.179645 14 6 0 -1.351172 8.339218 4.373842 15 6 0 -1.368881 7.117871 3.443957 16 6 0 -1.478314 7.879549 5.803316 17 6 0 -2.193847 7.228682 8.034132 18 6 0 -0.874524 7.012761 7.765485 19 6 0 2.985385 4.722559 11.278680 20 6 0 0.121030 6.429869 8.682280 21 6 0 -0.114487 6.371367 10.060184 22 6 0 0.818191 5.810062 10.914169 23 6 0 2.013894 5.301912 10.397292 24 6 0 2.264449 5.361987 9.023826 25 6 0 1.322523 5.922469 8.178017 26 6 0 0.069754 9.649393 2.729936 27 6 0 1.178921 9.295019 1.966150 28 6 0 1.283336 9.734476 0.658318 29 6 0 0.320491 10.524940 0.057867 30 6 0 -0.791307 10.885723 0.808378 31 6 0 -0.893042 10.445742 2.114685 32 1 0 4.018739 11.847713 6.081356 33 1 0 0.825721 12.618013 3.526317 34 1 0 0.912956 7.973626 5.322934 35 1 0 -2.207703 8.974699 4.140635 36 1 0 -2.744113 7.002890 8.934740 37 1 0 -1.027597 6.782112 10.475281 38 1 0 0.628835 5.770815 11.980414 39 1 0 3.191752 4.967842 8.624693 40 1 0 1.511318 5.963691 7.112576 41 1 0 1.953978 8.677619 2.398858 42 1 0 0.440835 10.847486 -0.969071 43 1 0 -1.579813 11.502659 0.394571 44 1 0 -0.929714 11.081079 4.841289 45 1 0 -0.240085 10.104666 6.146835 46 1 0 -0.486705 6.499198 3.616863 47 1 0 -2.259821 6.513975 3.627441 48 1 0 -1.377199 7.427806 2.397702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917563 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647885 4.234222 4.799681 0.000000 5 N 5.481937 3.871703 5.596527 2.847474 0.000000 6 N 5.976835 5.175467 6.190129 3.085409 1.352495 7 N 7.665581 5.320897 5.657968 4.505883 2.188579 8 N 2.551367 5.245456 7.415751 2.764502 4.375080 9 N 9.342045 12.661559 13.163545 9.005563 10.139536 10 C 7.254344 5.838178 6.175200 4.068833 2.084555 11 C 6.630390 4.015142 5.259197 3.819483 1.343580 12 C 4.117874 2.996522 5.825858 2.421321 1.449150 13 C 4.045190 2.869730 4.882091 1.407210 2.499279 14 C 2.847101 2.994430 5.875224 2.438831 3.849269 15 C 3.697791 3.804188 5.594950 2.960217 5.057033 16 C 1.734587 4.218122 7.165869 2.938792 4.277822 17 C 1.718397 6.332670 9.531583 4.986701 5.953426 18 C 2.540047 6.338187 8.789526 4.083498 5.354880 19 C 8.187439 11.551519 12.267387 7.977052 9.148208 20 C 3.984823 7.620117 9.490339 4.756823 6.053804 21 C 4.699705 8.700217 10.839970 6.072895 7.038375 22 C 6.072311 9.922785 11.637821 6.957299 7.940221 23 C 6.758219 10.190977 11.223805 6.761015 7.982486 24 C 6.291560 9.292061 9.927154 5.610087 7.129436 25 C 4.977354 7.977255 8.988982 4.476289 6.115859 26 C 5.273538 2.370014 3.620750 2.360542 3.013033 27 C 6.427558 3.618475 2.346085 2.654380 3.657322 28 C 7.590258 4.070346 1.346305 4.037219 4.668901 29 C 7.835848 3.614009 2.350033 4.948380 5.139675 30 C 6.923878 2.343800 3.605849 4.797116 4.700968 31 C 5.610518 1.356969 4.059853 3.683378 3.672792 32 H 8.042548 6.912388 6.818202 4.792368 3.126616 33 H 6.810670 3.414279 5.070618 4.312030 2.133346 34 H 4.119037 4.772523 5.744945 0.977273 3.239238 35 H 2.847490 2.277998 6.220680 3.355037 4.117418 36 H 2.453657 7.245873 10.610177 6.049572 6.881721 37 H 4.423415 8.706322 11.364044 6.572963 7.289783 38 H 6.768950 10.780674 12.683504 7.976614 8.785343 39 H 7.115227 9.734326 9.769795 5.797420 7.454813 40 H 4.919293 7.364938 7.984461 3.632089 5.624405 41 H 6.569823 4.507258 2.584588 2.261003 3.778042 42 H 8.867453 4.502992 2.590841 5.991345 6.107020 43 H 7.360074 2.554592 4.506142 5.763561 5.427199 44 H 4.183898 2.295705 6.144186 3.359258 2.073761 45 H 3.538190 3.824542 6.766968 2.722164 2.044085 46 H 4.193720 4.642471 5.468668 2.622913 5.180893 47 H 3.433627 4.388280 6.570021 3.939666 5.961082 48 H 4.592875 3.472164 4.882121 3.366742 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445445 6.432294 0.000000 9 N 9.148970 11.236792 7.628257 0.000000 10 C 1.317531 1.358383 5.738699 9.920614 0.000000 11 C 2.200636 1.319478 5.665624 11.311625 2.087733 12 C 2.439810 3.603078 3.364716 10.017494 3.477164 13 C 3.301371 4.419054 2.967200 10.000024 4.296939 14 C 4.615414 5.900609 2.476452 10.045426 5.733860 15 C 5.743489 6.938284 3.180582 10.374784 6.788618 16 C 4.729360 6.442418 1.300655 8.885592 5.999036 17 C 6.068434 8.067864 2.302816 7.749418 7.380585 18 C 5.263803 7.382191 1.381663 6.857085 6.566939 19 C 8.224576 10.370140 6.488163 1.157399 9.081536 20 C 5.637245 7.870887 2.467399 5.383595 6.858437 21 C 6.540816 8.785783 3.729554 4.825826 7.716636 22 C 7.254935 9.499989 4.874468 3.505099 8.323105 23 C 7.173984 9.384087 5.086556 2.591376 8.151142 24 C 6.357989 8.530747 4.254261 3.505678 7.339435 25 C 5.537146 7.735447 2.876109 4.827062 6.652191 26 C 4.023322 4.375624 4.426854 11.337588 4.658123 27 C 4.395867 4.489833 5.188400 11.515015 4.783792 28 C 5.476620 5.062896 6.534336 12.830377 5.627673 29 C 6.166648 5.514154 7.205117 13.913650 6.297659 30 C 5.907868 5.417566 6.682014 13.776850 6.202424 31 C 4.903363 4.866219 5.356598 12.553531 5.430353 32 H 2.098286 2.150987 6.361088 9.624431 1.081058 33 H 3.229561 2.145914 6.159649 12.257481 3.146780 34 H 3.249718 5.038614 1.920253 8.151127 4.392318 35 H 5.092182 6.131807 3.316643 10.936986 6.147897 36 H 6.943297 8.962413 3.345266 7.701446 8.239919 37 H 6.911480 9.106819 4.065523 5.629609 8.110406 38 H 8.082530 10.305718 5.830635 3.487252 9.117785 39 H 6.613523 8.677653 4.894416 3.488349 7.476102 40 H 5.131569 7.227823 2.532286 5.640029 6.225436 41 H 4.191336 4.563373 4.939786 10.716841 4.592954 42 H 7.112021 6.238071 8.277742 14.915933 7.120666 43 H 6.701294 6.082821 7.437762 14.683435 6.967523 44 H 3.265996 3.955294 4.073837 10.944681 4.121077 45 H 2.527103 4.182701 2.756237 9.189194 3.751152 46 H 5.641191 6.969253 3.005548 9.657300 6.671618 47 H 6.641802 7.926102 3.474307 10.554127 7.748229 48 H 6.090597 6.952399 4.187105 11.338882 6.994832 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390893 1.551717 0.000000 14 C 4.799090 2.544447 1.563226 0.000000 15 C 5.897732 3.918833 2.562542 1.535152 0.000000 16 C 5.462595 2.976845 2.526402 1.506936 2.481674 17 C 7.239162 4.809169 4.825291 3.916773 4.665035 18 C 6.686321 4.391017 4.275044 3.672863 4.350982 19 C 10.358212 8.947774 8.922497 8.919795 9.277932 20 C 7.391527 5.362240 5.284937 4.937168 5.489372 21 C 8.368381 6.395491 6.522010 6.142989 6.775340 22 C 9.240768 7.469381 7.586145 7.340207 7.892890 23 C 9.242082 7.658068 7.620211 7.538624 7.942905 24 C 8.367389 6.821685 6.596244 6.599922 6.886156 25 C 7.399721 5.630709 5.345132 5.240331 5.575300 26 C 3.313107 2.515594 1.525463 2.537325 2.998017 27 C 3.738597 3.583924 2.536354 3.621036 3.662674 28 C 4.396249 4.719032 3.806062 4.763664 4.651953 29 C 4.696316 5.076519 4.348397 5.118542 5.091925 30 C 4.359232 4.386266 3.844259 4.417088 4.634283 31 C 3.669148 3.103768 2.557283 3.122677 3.614984 32 H 3.131435 4.463971 5.221957 6.637853 7.638962 33 H 1.080374 2.860666 3.597866 4.874961 5.922384 34 H 4.401350 2.663897 1.930569 2.482077 3.077279 35 H 4.910095 2.738188 2.163838 1.091726 2.153322 36 H 8.162080 5.770311 5.884824 4.952560 5.661554 37 H 8.608956 6.547711 6.810673 6.305302 7.047604 38 H 10.072641 8.327354 8.545167 8.269043 8.869979 39 H 8.617331 7.278207 6.938194 7.076304 7.229248 40 H 6.859488 5.149628 4.633957 4.619269 4.804836 41 H 4.034299 3.830416 2.733403 3.865113 3.816601 42 H 5.526353 6.123470 5.431204 6.168421 6.054743 43 H 4.999835 5.062609 4.689741 5.088637 5.345055 44 H 2.720413 1.089663 2.184899 2.813172 4.225213 45 H 3.297675 1.089281 2.176740 2.737668 4.183381 46 H 6.079504 4.222577 2.784014 2.169331 1.091277 47 H 6.848214 4.710780 3.511998 2.171237 1.091848 48 H 5.883977 4.244498 2.834325 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605466 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973066 4.402212 3.771734 2.451991 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542389 4.933604 3.763194 2.452139 2.418940 25 C 4.161016 3.753898 2.487154 3.717392 1.398328 26 C 3.869693 6.254456 5.761965 10.288616 6.767449 27 C 4.877324 7.243321 6.561830 10.530618 7.377982 28 C 6.126864 8.530676 7.910494 11.866270 8.755304 29 C 6.576015 8.989327 8.553995 12.910303 9.549339 30 C 5.870133 8.219037 7.962920 12.723019 9.093147 31 C 4.531433 6.861589 6.611901 11.479365 7.764591 32 H 6.785368 7.984047 7.082166 8.879629 7.163098 33 H 5.739890 7.647422 7.230507 11.273929 8.085399 34 H 2.440858 4.190198 3.175595 7.094738 3.780944 35 H 2.120347 4.267093 4.331986 9.797986 5.703130 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820246 2.742038 2.723898 4.581619 2.158303 38 H 6.858817 5.066168 4.644152 2.672938 3.401457 39 H 6.184474 5.870676 4.631904 2.673275 3.401496 40 H 3.784518 4.022153 2.686835 4.590174 2.148067 41 H 4.899783 7.145641 6.290697 9.775354 6.920511 42 H 7.639176 10.054598 9.629525 13.928276 10.619143 43 H 6.510895 8.775352 8.659503 13.611562 9.864694 44 H 3.387662 5.160740 5.010506 9.858944 6.122992 45 H 2.569506 3.956053 3.547170 8.105958 4.479176 46 H 2.769338 4.791528 4.198239 8.597400 5.102215 47 H 2.685140 4.464760 4.392180 9.447900 5.588105 48 H 3.436932 5.698763 5.407221 10.257790 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031932 9.070958 9.025997 7.925376 6.718704 27 C 8.702529 9.609479 9.366228 8.152171 7.069795 28 C 10.082633 10.990899 10.725155 9.490151 8.430825 29 C 10.839174 11.846394 11.706892 10.527272 9.387419 30 C 10.316656 11.422776 11.445320 10.360641 9.133112 31 C 8.963126 10.092014 10.174027 9.140598 7.882431 32 H 7.931266 8.369756 8.092850 7.334869 6.839158 33 H 9.088233 10.046323 10.106799 9.216423 8.167952 34 H 5.105331 5.995990 5.839454 4.726922 3.539278 35 H 6.797054 8.065464 8.393867 7.543035 6.170823 36 H 2.929228 4.246291 5.260325 5.271261 4.275216 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263973 9.056678 8.681816 7.414850 6.433371 42 H 11.915892 12.912375 12.744493 11.544446 10.426043 43 H 11.040897 12.199099 12.305219 11.267219 10.007203 44 H 7.076923 8.229134 8.540068 7.772020 6.543514 45 H 5.409953 6.503156 6.798032 6.086277 4.904917 46 H 6.455328 7.445020 7.325346 6.172304 4.940652 47 H 6.782549 7.941414 8.097198 7.135619 5.821581 48 H 7.837354 8.942429 8.944963 7.838030 6.554889 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626643 5.613888 6.430983 7.190910 7.201824 33 H 3.165187 3.687975 4.092629 4.082445 3.605940 34 H 3.200441 3.617293 4.999642 5.880573 5.636136 35 H 2.762625 4.037352 4.989103 5.046187 4.094158 36 H 7.308996 8.318972 9.601098 10.029731 9.215617 37 H 8.331617 9.142687 10.508550 11.151170 10.504497 38 H 10.046258 10.630526 12.013694 12.839155 12.369053 39 H 8.149353 8.192200 9.477657 10.607355 10.582100 40 H 5.905087 6.139539 7.478519 8.484809 8.322944 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739794 3.987828 4.920181 4.975282 4.040012 45 H 3.460993 4.488567 5.708036 6.129144 5.423377 46 H 3.319642 3.649079 4.727903 5.433656 5.217468 47 H 4.007903 4.724303 5.633940 5.957156 5.405167 48 H 2.671985 3.194757 3.927420 4.236652 3.850508 31 32 33 34 35 31 C 0.000000 32 H 6.467271 0.000000 33 H 3.108957 4.161364 0.000000 34 H 4.434619 5.022912 4.980540 0.000000 35 H 2.827857 7.126654 4.780459 3.484033 0.000000 36 H 7.860843 8.794901 8.574635 5.230834 5.211450 37 H 9.129066 8.392401 9.261783 5.633128 6.806455 38 H 11.022870 9.122447 10.880930 7.018201 8.931571 39 H 9.437856 7.381402 9.492979 5.012910 8.081819 40 H 7.130824 6.478602 7.590211 2.756936 5.632914 41 H 3.363411 5.279539 4.250980 3.182696 4.521243 42 H 3.383811 7.969340 4.846794 6.933346 6.052370 43 H 2.132492 7.987639 4.103467 6.554138 4.562655 44 H 2.799887 5.158748 2.678221 3.644678 2.561447 45 H 4.098893 4.602183 3.784174 2.559228 3.028727 46 H 4.242270 7.414808 6.258639 2.653990 3.060111 47 H 4.428917 8.595975 6.840327 3.882240 2.514209 48 H 3.069600 7.888031 5.750207 3.754957 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316988 0.000000 38 H 4.708600 2.455996 0.000000 39 H 6.282678 4.951682 4.298159 0.000000 40 H 4.744356 4.292282 4.950942 2.470237 0.000000 41 H 8.221590 8.815404 10.100086 7.352248 5.457151 42 H 11.091001 12.233427 13.910323 11.583525 9.503179 43 H 9.723066 11.144919 13.113502 11.541515 9.239418 44 H 6.056402 7.087493 9.033000 8.286875 6.107785 45 H 4.864523 5.513164 7.319011 6.656143 4.598667 46 H 5.799087 6.885528 8.469000 6.399567 4.061881 47 H 5.351729 6.962986 8.869542 7.555310 5.164346 48 H 6.691926 8.110882 9.929660 8.105686 5.719895 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478590 5.974384 4.513719 0.000000 45 H 4.571401 7.186902 6.069415 1.770147 0.000000 46 H 3.490844 6.387389 6.050841 4.763309 4.411460 47 H 4.893555 6.870283 5.983379 4.909283 4.829052 48 H 3.557917 5.131727 4.545109 4.417892 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299189 0.0724517 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4533133552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000031 -0.000019 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3274 3014. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 3043 2478. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000003 0.000000738 0.000000226 2 9 0.000000302 0.000001100 0.000000635 3 9 -0.000000391 0.000000425 -0.000000050 4 8 -0.000000213 0.000000008 -0.000000090 5 7 0.000000714 0.000000036 0.000000245 6 7 0.000000729 -0.000000559 0.000000331 7 7 0.000000767 -0.000000312 0.000000483 8 7 -0.000000177 -0.000000105 -0.000000061 9 7 -0.000000484 -0.000002108 -0.000001130 10 6 0.000000979 -0.000001038 0.000000308 11 6 0.000001023 -0.000000166 0.000000416 12 6 0.000000413 0.000000045 0.000000413 13 6 0.000000177 0.000000487 0.000000172 14 6 -0.000000250 0.000000438 0.000000154 15 6 -0.000000509 0.000000833 -0.000000076 16 6 -0.000000247 0.000000650 0.000000092 17 6 -0.000000094 0.000000287 0.000000030 18 6 -0.000000099 -0.000000035 -0.000000247 19 6 -0.000000413 -0.000001743 -0.000000950 20 6 -0.000000219 -0.000000525 -0.000000302 21 6 -0.000000074 -0.000000664 -0.000000376 22 6 -0.000000067 -0.000001137 -0.000000546 23 6 -0.000000436 -0.000001301 -0.000000718 24 6 -0.000000508 -0.000001159 -0.000000752 25 6 -0.000000428 -0.000000787 -0.000000550 26 6 0.000000003 0.000000515 0.000000305 27 6 -0.000000160 0.000000408 0.000000016 28 6 -0.000000132 0.000000566 0.000000147 29 6 -0.000000062 0.000000956 0.000000357 30 6 0.000000178 0.000001133 0.000000461 31 6 0.000000229 0.000000931 0.000000547 32 1 0.000001015 -0.000001103 0.000000197 33 1 0.000000947 0.000000159 0.000000712 34 1 -0.000000150 -0.000000134 -0.000000178 35 1 -0.000000055 0.000000915 0.000000361 36 1 -0.000000036 0.000000223 0.000000062 37 1 0.000000041 -0.000000484 -0.000000161 38 1 -0.000000051 -0.000001220 -0.000000534 39 1 -0.000000652 -0.000001363 -0.000000928 40 1 -0.000000550 -0.000000607 -0.000000584 41 1 -0.000000271 0.000000095 -0.000000142 42 1 -0.000000053 0.000001101 0.000000406 43 1 0.000000272 0.000001415 0.000000721 44 1 0.000000660 0.000000451 0.000000588 45 1 0.000000538 0.000000059 0.000000348 46 1 -0.000000800 0.000000553 -0.000000292 47 1 -0.000000771 0.000001019 -0.000000079 48 1 -0.000000631 0.000001001 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002108 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000046 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 98 135 DE= -1.55D-11 DEPred=-2.80D-11 R= 5.51D-01 Trust test= 5.51D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00237 0.00297 0.00450 0.00520 0.00575 Eigenvalues --- 0.00875 0.01039 0.01333 0.01604 0.01668 Eigenvalues --- 0.01845 0.01968 0.02124 0.02131 0.02163 Eigenvalues --- 0.02177 0.02193 0.02222 0.02232 0.02238 Eigenvalues --- 0.02243 0.02250 0.02265 0.02273 0.02286 Eigenvalues --- 0.02295 0.02311 0.02322 0.02372 0.02523 Eigenvalues --- 0.02543 0.02923 0.03251 0.03574 0.04414 Eigenvalues --- 0.04814 0.05090 0.05263 0.05528 0.05580 Eigenvalues --- 0.05742 0.05989 0.06737 0.07054 0.07421 Eigenvalues --- 0.08468 0.08534 0.08654 0.09763 0.12966 Eigenvalues --- 0.15112 0.15730 0.15920 0.15961 0.15984 Eigenvalues --- 0.15995 0.16001 0.16003 0.16004 0.16017 Eigenvalues --- 0.16037 0.16138 0.16627 0.17351 0.17963 Eigenvalues --- 0.19266 0.19649 0.21790 0.22016 0.22126 Eigenvalues --- 0.22667 0.23066 0.23312 0.23609 0.23923 Eigenvalues --- 0.24124 0.24624 0.24965 0.25000 0.25026 Eigenvalues --- 0.25314 0.25675 0.25822 0.26330 0.27024 Eigenvalues --- 0.28644 0.29448 0.30096 0.30458 0.32360 Eigenvalues --- 0.33088 0.33791 0.34288 0.34633 0.34718 Eigenvalues --- 0.34834 0.35024 0.35096 0.35267 0.35524 Eigenvalues --- 0.35542 0.35581 0.35602 0.35675 0.35750 Eigenvalues --- 0.35977 0.36074 0.36191 0.36438 0.37282 Eigenvalues --- 0.38565 0.40773 0.42023 0.42735 0.43380 Eigenvalues --- 0.43692 0.44377 0.45992 0.46142 0.46757 Eigenvalues --- 0.47276 0.47375 0.47634 0.47850 0.48431 Eigenvalues --- 0.48740 0.48961 0.51464 0.51993 0.52144 Eigenvalues --- 0.52945 0.53959 0.55753 0.59829 0.62899 Eigenvalues --- 0.66836 0.68355 1.31083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-4.27665333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37058772D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 -0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 -0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.86281 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 -0.00000 0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 -0.00000 0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 -0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.89735 -0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 -0.00000 0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 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0.01492 D103 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D105 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D106 3.12677 0.00000 0.00000 0.00000 0.00000 3.12677 D107 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D110 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D112 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D121 3.13817 0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.843221D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978039 7.926458 6.673605 2 9 0 -1.989422 10.819145 2.821695 3 9 0 2.367595 9.376296 -0.054877 4 8 0 1.084490 8.418457 4.469846 5 7 0 1.125852 11.197430 5.089301 6 7 0 2.143082 10.918447 5.935855 7 7 0 2.702390 12.622745 4.566920 8 7 0 -0.492320 7.381522 6.489976 9 7 0 3.769254 4.254665 11.990161 10 6 0 3.060258 11.796413 5.583931 11 6 0 1.480518 12.212815 4.284061 12 6 0 -0.101844 10.427952 5.115856 13 6 0 -0.055090 9.191363 4.179648 14 6 0 -1.351163 8.339212 4.373844 15 6 0 -1.368851 7.117856 3.443971 16 6 0 -1.478306 7.879559 5.803322 17 6 0 -2.193831 7.228734 8.034152 18 6 0 -0.874517 7.012777 7.765493 19 6 0 2.985369 4.722497 11.278662 20 6 0 0.121032 6.429866 8.682282 21 6 0 -0.114465 6.371395 10.060190 22 6 0 0.818207 5.810070 10.914169 23 6 0 2.013884 5.301871 10.397281 24 6 0 2.264420 5.361916 9.023810 25 6 0 1.322499 5.922417 8.178008 26 6 0 0.069760 9.649393 2.729938 27 6 0 1.178935 9.295027 1.966161 28 6 0 1.283353 9.734478 0.658327 29 6 0 0.320502 10.524927 0.057866 30 6 0 -0.791304 10.885702 0.808368 31 6 0 -0.893041 10.445727 2.114678 32 1 0 4.018709 11.847780 6.081344 33 1 0 0.825678 12.618031 3.526306 34 1 0 0.912960 7.973635 5.322942 35 1 0 -2.207699 8.974681 4.140625 36 1 0 -2.744094 7.002963 8.934769 37 1 0 -1.027554 6.782177 10.475295 38 1 0 0.628867 5.770846 11.980418 39 1 0 3.191702 4.967732 8.624668 40 1 0 1.511278 5.963618 7.112563 41 1 0 1.953997 8.677638 2.398876 42 1 0 0.440849 10.847468 -0.969074 43 1 0 -1.579814 11.502626 0.394553 44 1 0 -0.929735 11.081077 4.841284 45 1 0 -0.240091 10.104679 6.146835 46 1 0 -0.486673 6.499192 3.616891 47 1 0 -2.259788 6.513954 3.627452 48 1 0 -1.377163 7.427781 2.397714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917541 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647876 4.234222 4.799681 0.000000 5 N 5.481897 3.871700 5.596519 2.847477 0.000000 6 N 5.976801 5.175465 6.190114 3.085409 1.352495 7 N 7.665539 5.320891 5.657962 4.505891 2.188579 8 N 2.551367 5.245461 7.415750 2.764505 4.375103 9 N 9.342045 12.661577 13.163537 9.005568 10.139597 10 C 7.254307 5.838174 6.175185 4.068836 2.084555 11 C 6.630347 4.015136 5.259195 3.819490 1.343580 12 C 4.117833 2.996525 5.825856 2.421319 1.449151 13 C 4.045174 2.869730 4.882091 1.407210 2.499279 14 C 2.847102 2.994430 5.875226 2.438832 3.849271 15 C 3.697818 3.804192 5.594956 2.960214 5.057033 16 C 1.734586 4.218117 7.165869 2.938791 4.277819 17 C 1.718398 6.332657 9.531581 4.986693 5.953402 18 C 2.540047 6.338186 8.789523 4.083495 5.354886 19 C 8.187439 11.551535 12.267379 7.977057 9.148265 20 C 3.984823 7.620123 9.490335 4.756823 6.053829 21 C 4.699707 8.700217 10.839956 6.072883 7.038377 22 C 6.072312 9.922790 11.637807 6.957290 7.940238 23 C 6.758219 10.190990 11.223799 6.761018 7.982535 24 C 6.291559 9.292080 9.927157 5.610103 7.129510 25 C 4.977353 7.977271 8.988988 4.476307 6.115925 26 C 5.273527 2.370014 3.620750 2.360542 3.013029 27 C 6.427553 3.618475 2.346085 2.654380 3.657316 28 C 7.590254 4.070346 1.346305 4.037219 4.668894 29 C 7.835841 3.614009 2.350033 4.948379 5.139668 30 C 6.923867 2.343800 3.605848 4.797115 4.700962 31 C 5.610503 1.356969 4.059853 3.683378 3.672788 32 H 8.042514 6.912383 6.818183 4.792372 3.126617 33 H 6.810624 3.414272 5.070625 4.312038 2.133346 34 H 4.119028 4.772524 5.744942 0.977272 3.239254 35 H 2.847487 2.277996 6.220679 3.355038 4.117421 36 H 2.453658 7.245858 10.610175 6.049563 6.881690 37 H 4.423417 8.706314 11.364024 6.572942 7.289757 38 H 6.768952 10.780676 12.683485 7.976599 8.785346 39 H 7.115224 9.734351 9.769806 5.797447 7.454911 40 H 4.919288 7.364958 7.984476 3.632126 5.624494 41 H 6.569821 4.507258 2.584588 2.261003 3.778037 42 H 8.867447 4.502992 2.590841 5.991345 6.107013 43 H 7.360061 2.554592 4.506142 5.763561 5.427194 44 H 4.183846 2.295710 6.144189 3.359257 2.073761 45 H 3.538148 3.824549 6.766964 2.722159 2.044084 46 H 4.193745 4.642477 5.468680 2.622911 5.180895 47 H 3.433671 4.388282 6.570026 3.939665 5.961083 48 H 4.592900 3.472171 4.882123 3.366735 5.264976 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445473 6.432319 0.000000 9 N 9.149046 11.236879 7.628255 0.000000 10 C 1.317531 1.358384 5.738727 9.920706 0.000000 11 C 2.200636 1.319478 5.665646 11.311695 2.087734 12 C 2.439810 3.603078 3.364731 10.017531 3.477164 13 C 3.301369 4.419056 2.967206 10.000035 4.296939 14 C 4.615417 5.900612 2.476449 10.045421 5.733863 15 C 5.743488 6.938287 3.180562 10.374746 6.788618 16 C 4.729361 6.442416 1.300655 8.885591 5.999037 17 C 6.068414 8.067839 2.302816 7.749418 7.380564 18 C 5.263814 7.382199 1.381662 6.857085 6.566950 19 C 8.224648 10.370220 6.488162 1.157399 9.081621 20 C 5.637278 7.870919 2.467398 5.383594 6.858473 21 C 6.540821 8.785788 3.729552 4.825827 7.716643 22 C 7.254958 9.500013 4.874467 3.505099 8.323132 23 C 7.174046 9.384154 5.086554 2.591376 8.151215 24 C 6.358083 8.530845 4.254260 3.505677 7.339541 25 C 5.537230 7.735531 2.876109 4.827061 6.652282 26 C 4.023315 4.375622 4.426857 11.337596 4.658117 27 C 4.395855 4.489830 5.188401 11.515015 4.783782 28 C 5.476606 5.062890 6.534336 12.830375 5.627659 29 C 6.166636 5.514145 7.205117 13.913653 6.297645 30 C 5.907860 5.417557 6.682016 13.776858 6.202413 31 C 4.903356 4.866212 5.356601 12.553542 5.430345 32 H 2.098287 2.150987 6.361119 9.624539 1.081058 33 H 3.229561 2.145914 6.159666 12.257543 3.146781 34 H 3.249735 5.038635 1.920255 8.151133 4.392338 35 H 5.092187 6.131808 3.316645 10.936990 6.147900 36 H 6.943269 8.962379 3.345265 7.701445 8.239889 37 H 6.911453 9.106789 4.065520 5.629610 8.110377 38 H 8.082536 10.305725 5.830634 3.487252 9.117794 39 H 6.613647 8.677786 4.894416 3.488348 7.476245 40 H 5.131681 7.227933 2.532286 5.640030 6.225556 41 H 4.191324 4.563373 4.939786 10.716837 4.592945 42 H 7.112009 6.238061 8.277742 14.915934 7.120651 43 H 6.701287 6.082811 7.437764 14.683447 6.967513 44 H 3.265997 3.955293 4.073846 10.944717 4.121077 45 H 2.527102 4.182700 2.756257 9.189232 3.751150 46 H 5.641189 6.969260 3.005521 9.657249 6.671620 47 H 6.641803 7.926105 3.474286 10.554081 7.748231 48 H 6.090592 6.952399 4.187087 11.338841 6.994829 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390895 1.551717 0.000000 14 C 4.799091 2.544448 1.563227 0.000000 15 C 5.897734 3.918833 2.562542 1.535151 0.000000 16 C 5.462591 2.976838 2.526399 1.506936 2.481675 17 C 7.239136 4.809143 4.825280 3.916773 4.665045 18 C 6.686326 4.391016 4.275042 3.672861 4.350973 19 C 10.358275 8.947808 8.922508 8.919790 9.277896 20 C 7.391552 5.362253 5.284941 4.937165 5.489352 21 C 8.368383 6.395487 6.522003 6.142985 6.775326 22 C 9.240786 7.469388 7.586143 7.340203 7.892869 23 C 9.242136 7.658098 7.620220 7.538619 7.942872 24 C 8.367469 6.821732 6.596263 6.599917 6.886115 25 C 7.399790 5.630752 5.345151 5.240327 5.575262 26 C 3.313106 2.515593 1.525463 2.537325 2.998020 27 C 3.738596 3.583922 2.536353 3.621038 3.662678 28 C 4.396246 4.719030 3.806062 4.763665 4.651958 29 C 4.696310 5.076519 4.348396 5.118542 5.091931 30 C 4.359225 4.386268 3.844258 4.417088 4.634288 31 C 3.669143 3.103769 2.557283 3.122677 3.614989 32 H 3.131435 4.463971 5.221957 6.637856 7.638962 33 H 1.080374 2.860666 3.597869 4.874961 5.922387 34 H 4.401368 2.663904 1.930571 2.482073 3.077264 35 H 4.910094 2.738192 2.163839 1.091726 2.153322 36 H 8.162045 5.770279 5.884812 4.952560 5.661568 37 H 8.608928 6.547687 6.810656 6.305298 7.047601 38 H 10.072645 8.327352 8.545159 8.269038 8.869963 39 H 8.617438 7.278270 6.938222 7.076299 7.229198 40 H 6.859580 5.149688 4.633987 4.619264 4.804787 41 H 4.034301 3.830413 2.733403 3.865115 3.816604 42 H 5.526347 6.123470 5.431204 6.168421 6.054749 43 H 4.999828 5.062611 4.689741 5.088637 5.345060 44 H 2.720413 1.089663 2.184899 2.813170 4.225214 45 H 3.297675 1.089281 2.176739 2.737672 4.183382 46 H 6.079511 4.222576 2.784016 2.169331 1.091277 47 H 6.848215 4.710781 3.511999 2.171237 1.091848 48 H 5.883978 4.244498 2.834323 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431491 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737621 6.605466 5.699689 0.000000 20 C 3.598319 2.533151 1.473569 4.226195 0.000000 21 C 4.717579 3.027149 2.500937 3.716518 1.399110 22 C 5.973066 4.402213 3.771734 2.451991 2.418991 23 C 6.320152 5.196350 4.265720 1.433977 2.792218 24 C 5.542388 4.933602 3.763193 2.452139 2.418940 25 C 4.161015 3.753897 2.487153 3.717392 1.398328 26 C 3.869691 6.254448 5.761963 10.288623 6.767450 27 C 4.877324 7.243317 6.561828 10.530617 7.377980 28 C 6.126864 8.530672 7.910491 11.866268 8.755302 29 C 6.576013 8.989321 8.553992 12.910305 9.549338 30 C 5.870130 8.219030 7.962918 12.723026 9.093148 31 C 4.531430 6.861580 6.611899 11.479374 7.764594 32 H 6.785371 7.984029 7.082181 8.879728 7.163139 33 H 5.739884 7.647394 7.230508 11.273985 8.085419 34 H 2.440855 4.190190 3.175591 7.094743 3.780945 35 H 2.120347 4.267093 4.331987 9.797990 5.703133 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820244 2.742042 2.723899 4.581619 2.158302 38 H 6.858817 5.066170 4.644152 2.672938 3.401456 39 H 6.184473 5.870674 4.631903 2.673274 3.401496 40 H 3.784516 4.022149 2.686833 4.590174 2.148067 41 H 4.899785 7.145638 6.290694 9.775350 6.920508 42 H 7.639174 10.054593 9.629522 13.928276 10.619141 43 H 6.510891 8.775343 8.659501 13.611572 9.864696 44 H 3.387649 5.160706 5.010500 9.858976 6.123001 45 H 2.569502 3.956024 3.547170 8.105994 4.479192 46 H 2.769338 4.791536 4.198225 8.597351 5.102186 47 H 2.685144 4.464780 4.392173 9.447857 5.588084 48 H 3.436932 5.698772 5.407212 10.257752 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031924 9.070954 9.026002 7.925390 6.718717 27 C 8.702518 9.609469 9.366227 8.152180 7.069805 28 C 10.082622 10.990889 10.725153 9.490158 8.430833 29 C 10.839166 11.846388 11.706893 10.527281 9.387427 30 C 10.316651 11.422774 11.445326 10.360653 9.133123 31 C 8.963121 10.092014 10.174035 9.140613 7.882444 32 H 7.931277 8.369789 8.092933 7.334990 6.839260 33 H 9.088233 10.046338 10.106845 9.216492 8.168011 34 H 5.105321 5.995983 5.839458 4.726938 3.539296 35 H 6.797057 8.065468 8.393870 7.543037 6.170825 36 H 2.929232 4.246293 5.260324 5.271258 4.275213 37 H 1.083876 2.131769 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263960 9.056665 8.681812 7.414858 6.433381 42 H 11.915883 12.912368 12.744493 11.544453 10.426050 43 H 11.040894 12.199100 12.305227 11.267233 10.007214 44 H 7.076917 8.229140 8.540094 7.772062 6.543550 45 H 5.409949 6.503164 6.798064 6.086326 4.904964 46 H 6.455306 7.444989 7.325302 6.172250 4.940603 47 H 6.782540 7.941395 8.097160 7.135567 5.821533 48 H 7.837341 8.942407 8.944930 7.837989 6.554853 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626636 5.613876 6.430967 7.190894 7.201812 33 H 3.165190 3.687981 4.092634 4.082446 3.605937 34 H 3.200440 3.617291 4.999639 5.880571 5.636135 35 H 2.762624 4.037351 4.989101 5.046185 4.094155 36 H 7.308987 8.318967 9.601093 10.029725 9.215608 37 H 8.331601 9.142668 10.508532 11.151155 10.504485 38 H 10.046249 10.630512 12.013679 12.839144 12.369047 39 H 8.149375 8.192218 9.477672 10.607370 10.582119 40 H 5.905109 6.139560 7.478536 8.484824 8.322960 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739797 3.987831 4.920185 4.975287 4.040018 45 H 3.460993 4.488564 5.708034 6.129144 5.423380 46 H 3.319649 3.649089 4.727914 5.433667 5.217478 47 H 4.007905 4.724307 5.633945 5.957160 5.405170 48 H 2.671987 3.194758 3.927424 4.236657 3.850515 31 32 33 34 35 31 C 0.000000 32 H 6.467263 0.000000 33 H 3.108954 4.161364 0.000000 34 H 4.434619 5.022933 4.980555 0.000000 35 H 2.827855 7.126657 4.780456 3.484032 0.000000 36 H 7.860831 8.794873 8.574598 5.230826 5.211450 37 H 9.129054 8.392373 9.261755 5.633109 6.806458 38 H 11.022865 9.122458 10.880932 7.018189 8.931575 39 H 9.437878 7.381565 9.493073 5.012935 8.081821 40 H 7.130843 6.478734 7.590290 2.756973 5.632914 41 H 3.363411 5.279527 4.250988 3.182693 4.521243 42 H 3.383811 7.969322 4.846796 6.933344 6.052367 43 H 2.132492 7.987627 4.103462 6.554138 4.562652 44 H 2.799893 5.158748 2.678221 3.644683 2.561448 45 H 4.098896 4.602181 3.784173 2.559234 3.028738 46 H 4.242278 7.414809 6.258647 2.653972 3.060111 47 H 4.428920 8.595977 6.840328 3.882227 2.514208 48 H 3.069606 7.888026 5.750211 3.754941 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.708605 2.455996 0.000000 39 H 6.282675 4.951682 4.298159 0.000000 40 H 4.744350 4.292281 4.950942 2.470238 0.000000 41 H 8.221586 8.815382 10.100067 7.352265 5.457174 42 H 11.090995 12.233412 13.910312 11.583539 9.503193 43 H 9.723055 11.144909 13.113499 11.541534 9.239434 44 H 6.056363 7.087467 9.032997 8.286931 6.107835 45 H 4.864489 5.513138 7.319010 6.656207 4.598730 46 H 5.799100 6.885517 8.468973 6.399503 4.061819 47 H 5.351756 6.962995 8.869531 7.555244 5.164282 48 H 6.691940 8.110879 9.929643 8.105636 5.719849 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478592 5.974389 4.513726 0.000000 45 H 4.571396 7.186902 6.069420 1.770147 0.000000 46 H 3.490853 6.387400 6.050850 4.763309 4.411458 47 H 4.893559 6.870287 5.983382 4.909281 4.829055 48 H 3.557916 5.131733 4.545117 4.417895 4.744958 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299192 0.0724514 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4530992265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000025 0.000018 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3163. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1283 220. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000080 0.000000639 0.000000285 2 9 0.000000390 0.000001112 0.000000671 3 9 -0.000000316 0.000000396 -0.000000090 4 8 -0.000000053 -0.000000057 -0.000000128 5 7 0.000000656 -0.000000442 0.000000577 6 7 0.000000665 -0.000000571 0.000000089 7 7 0.000001392 -0.000000719 0.000000447 8 7 -0.000000242 0.000000215 -0.000000189 9 7 -0.000000478 -0.000002074 -0.000001119 10 6 0.000000835 -0.000000443 0.000000251 11 6 0.000000716 -0.000000055 0.000000690 12 6 0.000000620 0.000000383 0.000000344 13 6 -0.000000098 0.000000119 0.000000184 14 6 -0.000000059 0.000000908 0.000000129 15 6 -0.000000730 0.000000813 -0.000000051 16 6 -0.000000005 0.000000216 0.000000093 17 6 -0.000000081 0.000000195 0.000000066 18 6 -0.000000238 -0.000000110 -0.000000026 19 6 -0.000000422 -0.000001776 -0.000000947 20 6 -0.000000260 -0.000000489 -0.000000386 21 6 -0.000000134 -0.000000709 -0.000000274 22 6 -0.000000302 -0.000001036 -0.000000517 23 6 -0.000000248 -0.000001378 -0.000000768 24 6 -0.000000475 -0.000001146 -0.000000800 25 6 -0.000000402 -0.000000719 -0.000000586 26 6 0.000000047 0.000000606 0.000000124 27 6 -0.000000161 0.000000347 0.000000077 28 6 -0.000000237 0.000000604 0.000000075 29 6 0.000000012 0.000000959 0.000000348 30 6 0.000000121 0.000001124 0.000000625 31 6 0.000000117 0.000000924 0.000000368 32 1 0.000000940 -0.000001150 0.000000179 33 1 0.000000888 0.000000267 0.000000599 34 1 -0.000000193 -0.000000138 -0.000000132 35 1 0.000000029 0.000000950 0.000000344 36 1 -0.000000061 0.000000246 0.000000061 37 1 0.000000076 -0.000000544 -0.000000159 38 1 -0.000000077 -0.000001244 -0.000000490 39 1 -0.000000619 -0.000001317 -0.000000939 40 1 -0.000000496 -0.000000620 -0.000000567 41 1 -0.000000307 0.000000093 -0.000000146 42 1 -0.000000041 0.000001104 0.000000388 43 1 0.000000281 0.000001426 0.000000743 44 1 0.000000605 0.000000456 0.000000584 45 1 0.000000467 0.000000015 0.000000328 46 1 -0.000000695 0.000000550 -0.000000239 47 1 -0.000000719 0.000001056 -0.000000074 48 1 -0.000000626 0.000001014 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002074 RMS 0.000000618 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 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 98 136 DE= 1.86D-11 DEPred=-1.84D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00274 0.00296 0.00452 0.00532 0.00623 Eigenvalues --- 0.00875 0.01043 0.01334 0.01614 0.01668 Eigenvalues --- 0.01846 0.01968 0.02124 0.02131 0.02165 Eigenvalues --- 0.02177 0.02193 0.02223 0.02232 0.02238 Eigenvalues --- 0.02243 0.02249 0.02265 0.02274 0.02286 Eigenvalues --- 0.02295 0.02312 0.02327 0.02377 0.02523 Eigenvalues --- 0.02547 0.02917 0.03248 0.03579 0.04420 Eigenvalues --- 0.04815 0.05113 0.05263 0.05528 0.05581 Eigenvalues --- 0.05743 0.05997 0.06737 0.07054 0.07445 Eigenvalues --- 0.08469 0.08533 0.08647 0.09763 0.12964 Eigenvalues --- 0.15112 0.15728 0.15913 0.15961 0.15983 Eigenvalues --- 0.15996 0.16001 0.16003 0.16004 0.16017 Eigenvalues --- 0.16037 0.16138 0.16622 0.17342 0.17937 Eigenvalues --- 0.19263 0.19668 0.21793 0.22015 0.22107 Eigenvalues --- 0.22682 0.23070 0.23321 0.23616 0.23917 Eigenvalues --- 0.24121 0.24626 0.24965 0.25000 0.25026 Eigenvalues --- 0.25312 0.25688 0.25822 0.26319 0.27018 Eigenvalues --- 0.28637 0.29452 0.30098 0.30458 0.32328 Eigenvalues --- 0.33088 0.33790 0.34291 0.34633 0.34718 Eigenvalues --- 0.34835 0.35018 0.35097 0.35268 0.35524 Eigenvalues --- 0.35542 0.35581 0.35602 0.35672 0.35750 Eigenvalues --- 0.35978 0.36074 0.36192 0.36436 0.37276 Eigenvalues --- 0.38545 0.40773 0.42020 0.42735 0.43376 Eigenvalues --- 0.43689 0.44375 0.45989 0.46142 0.46758 Eigenvalues --- 0.47279 0.47374 0.47635 0.47845 0.48430 Eigenvalues --- 0.48743 0.48960 0.51410 0.52012 0.52147 Eigenvalues --- 0.52941 0.53967 0.55740 0.59816 0.62869 Eigenvalues --- 0.66831 0.68092 1.31073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-7.54701587D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74332917D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 -0.00000 0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 -0.00000 0.00000 -0.00000 -0.00000 2.25997 A6 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 0.00000 0.00000 0.00000 1.91525 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86985 0.00000 0.00000 -0.00000 -0.00000 1.86985 A24 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91185 A25 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A26 1.92793 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 -0.00000 0.00000 0.00000 0.00000 1.94766 A28 1.93272 0.00000 0.00000 0.00000 0.00000 1.93272 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90145 0.00000 0.00000 -0.00000 -0.00000 1.90145 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89019 A33 1.92382 -0.00000 0.00000 -0.00000 -0.00000 1.92382 A34 1.92587 -0.00000 0.00000 0.00000 0.00000 1.92587 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A37 1.89557 0.00000 0.00000 0.00000 0.00000 1.89557 A38 1.88809 0.00000 0.00000 0.00000 0.00000 1.88809 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98330 A40 2.14199 -0.00000 0.00000 -0.00000 -0.00000 2.14199 A41 2.15752 0.00000 0.00000 0.00000 0.00000 2.15752 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10941 0.00000 0.00000 -0.00000 -0.00000 2.10941 A44 2.24536 0.00000 0.00000 0.00000 0.00000 2.24536 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08638 -0.00000 0.00000 0.00000 0.00000 2.08638 A47 2.20649 0.00000 0.00000 0.00000 0.00000 2.20649 A48 2.11244 -0.00000 0.00000 -0.00000 -0.00000 2.11244 A49 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A50 2.07672 0.00000 0.00000 -0.00000 -0.00000 2.07672 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09802 0.00000 0.00000 0.00000 0.00000 2.09802 A53 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08948 -0.00000 0.00000 -0.00000 -0.00000 2.08948 A55 2.09928 -0.00000 0.00000 0.00000 0.00000 2.09928 A56 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A59 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A60 2.08963 -0.00000 0.00000 0.00000 0.00000 2.08963 A61 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10734 0.00000 0.00000 0.00000 0.00000 2.10734 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08384 A65 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A66 2.10600 0.00000 0.00000 0.00000 0.00000 2.10600 A67 2.13522 -0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 A69 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A70 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A71 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A72 2.06804 -0.00000 0.00000 -0.00000 -0.00000 2.06804 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14053 -0.00000 0.00000 0.00000 0.00000 2.14053 A75 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 A76 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A77 2.12217 0.00000 0.00000 0.00000 0.00000 2.12217 A78 2.07931 -0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A80 2.08142 -0.00000 0.00000 -0.00000 -0.00000 2.08142 A81 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A82 2.05365 0.00000 0.00000 0.00000 0.00000 2.05365 A83 2.15154 0.00000 0.00000 0.00000 0.00000 2.15154 A84 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D2 3.11346 -0.00000 0.00000 -0.00000 -0.00000 3.11345 D3 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11453 -0.00000 0.00000 -0.00000 -0.00000 -3.11453 D5 1.27073 0.00000 0.00000 -0.00001 -0.00001 1.27071 D6 -0.83675 -0.00000 0.00000 -0.00001 -0.00001 -0.83676 D7 -2.93555 0.00000 0.00000 -0.00001 -0.00001 -2.93556 D8 0.00095 -0.00000 0.00000 0.00000 0.00000 0.00095 D9 3.11821 -0.00000 0.00000 -0.00000 -0.00000 3.11821 D10 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D11 -3.13405 -0.00000 0.00000 -0.00000 -0.00000 -3.13405 D12 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11609 D13 0.03455 0.00000 0.00000 0.00000 0.00000 0.03455 D14 -1.55948 0.00000 0.00000 -0.00000 -0.00000 -1.55948 D15 2.58136 0.00000 0.00000 -0.00000 -0.00000 2.58135 D16 0.54171 -0.00000 0.00000 -0.00000 -0.00000 0.54171 D17 1.55237 -0.00000 0.00000 -0.00000 -0.00000 1.55237 D18 -0.58998 -0.00000 0.00000 -0.00000 -0.00000 -0.58998 D19 -2.62962 -0.00000 0.00000 -0.00000 -0.00000 -2.62963 D20 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D23 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D24 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D25 3.13347 -0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00743 0.00000 0.00000 -0.00000 -0.00000 -0.00743 D27 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12024 D28 0.01302 0.00000 0.00000 0.00000 0.00000 0.01302 D29 -3.14060 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-0.00000 0.00000 -0.00000 -0.00000 0.00061 D121 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.442097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978057 7.926404 6.673585 2 9 0 -1.989415 10.819166 2.821709 3 9 0 2.367571 9.376286 -0.054894 4 8 0 1.084482 8.418441 4.469834 5 7 0 1.125873 11.197405 5.089309 6 7 0 2.143098 10.918408 5.935864 7 7 0 2.702433 12.622697 4.566931 8 7 0 -0.492323 7.381530 6.489976 9 7 0 3.769274 4.254741 11.990183 10 6 0 3.060287 11.796361 5.583943 11 6 0 1.480555 12.212786 4.284071 12 6 0 -0.101832 10.427944 5.115859 13 6 0 -0.055093 9.191358 4.179645 14 6 0 -1.351172 8.339219 4.373842 15 6 0 -1.368880 7.117870 3.443958 16 6 0 -1.478313 7.879550 5.803317 17 6 0 -2.193846 7.228684 8.034133 18 6 0 -0.874524 7.012762 7.765486 19 6 0 2.985385 4.722557 11.278679 20 6 0 0.121030 6.429869 8.682280 21 6 0 -0.114486 6.371367 10.060184 22 6 0 0.818191 5.810060 10.914168 23 6 0 2.013894 5.301911 10.397291 24 6 0 2.264449 5.361987 9.023825 25 6 0 1.322523 5.922469 8.178017 26 6 0 0.069754 9.649393 2.729936 27 6 0 1.178921 9.295019 1.966151 28 6 0 1.283336 9.734476 0.658318 29 6 0 0.320491 10.524939 0.057867 30 6 0 -0.791307 10.885721 0.808377 31 6 0 -0.893042 10.445741 2.114684 32 1 0 4.018738 11.847715 6.081357 33 1 0 0.825722 12.618012 3.526314 34 1 0 0.912955 7.973627 5.322934 35 1 0 -2.207703 8.974699 4.140635 36 1 0 -2.744113 7.002893 8.934742 37 1 0 -1.027597 6.782110 10.475281 38 1 0 0.628835 5.770812 11.980414 39 1 0 3.191752 4.967842 8.624692 40 1 0 1.511318 5.963692 7.112576 41 1 0 1.953979 8.677620 2.398859 42 1 0 0.440836 10.847484 -0.969071 43 1 0 -1.579814 11.502657 0.394570 44 1 0 -0.929714 11.081080 4.841288 45 1 0 -0.240086 10.104668 6.146835 46 1 0 -0.486704 6.499198 3.616865 47 1 0 -2.259820 6.513974 3.627442 48 1 0 -1.377199 7.427805 2.397703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917563 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647885 4.234222 4.799681 0.000000 5 N 5.481935 3.871704 5.596526 2.847474 0.000000 6 N 5.976833 5.175468 6.190130 3.085409 1.352495 7 N 7.665580 5.320899 5.657966 4.505882 2.188579 8 N 2.551367 5.245456 7.415751 2.764502 4.375081 9 N 9.342045 12.661560 13.163543 9.005563 10.139538 10 C 7.254342 5.838179 6.175200 4.068832 2.084555 11 C 6.630390 4.015143 5.259196 3.819482 1.343580 12 C 4.117873 2.996522 5.825858 2.421320 1.449150 13 C 4.045190 2.869730 4.882091 1.407210 2.499279 14 C 2.847101 2.994430 5.875224 2.438831 3.849269 15 C 3.697792 3.804188 5.594951 2.960217 5.057033 16 C 1.734587 4.218122 7.165869 2.938792 4.277822 17 C 1.718397 6.332670 9.531583 4.986700 5.953425 18 C 2.540047 6.338187 8.789525 4.083498 5.354881 19 C 8.187439 11.551520 12.267386 7.977052 9.148210 20 C 3.984823 7.620118 9.490338 4.756823 6.053805 21 C 4.699705 8.700218 10.839969 6.072895 7.038376 22 C 6.072311 9.922786 11.637820 6.957299 7.940223 23 C 6.758219 10.190978 11.223804 6.761015 7.982488 24 C 6.291560 9.292061 9.927153 5.610086 7.129438 25 C 4.977355 7.977255 8.988981 4.476288 6.115859 26 C 5.273538 2.370014 3.620750 2.360542 3.013033 27 C 6.427558 3.618475 2.346085 2.654380 3.657322 28 C 7.590258 4.070346 1.346305 4.037219 4.668901 29 C 7.835848 3.614009 2.350033 4.948380 5.139675 30 C 6.923878 2.343800 3.605848 4.797116 4.700968 31 C 5.610518 1.356969 4.059853 3.683378 3.672793 32 H 8.042546 6.912389 6.818203 4.792368 3.126616 33 H 6.810670 3.414281 5.070615 4.312028 2.133346 34 H 4.119036 4.772523 5.744945 0.977273 3.239238 35 H 2.847490 2.277998 6.220681 3.355037 4.117419 36 H 2.453657 7.245873 10.610177 6.049571 6.881721 37 H 4.423415 8.706324 11.364044 6.572964 7.289784 38 H 6.768950 10.780676 12.683504 7.976614 8.785345 39 H 7.115227 9.734326 9.769793 5.797419 7.454814 40 H 4.919293 7.364937 7.984459 3.632089 5.624405 41 H 6.569823 4.507258 2.584588 2.261003 3.778041 42 H 8.867453 4.502992 2.590841 5.991345 6.107020 43 H 7.360074 2.554592 4.506142 5.763561 5.427199 44 H 4.183897 2.295705 6.144185 3.359258 2.073761 45 H 3.538189 3.824542 6.766968 2.722164 2.044085 46 H 4.193720 4.642471 5.468668 2.622913 5.180893 47 H 3.433629 4.388280 6.570021 3.939666 5.961082 48 H 4.592876 3.472164 4.882121 3.366742 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445445 6.432294 0.000000 9 N 9.148972 11.236793 7.628257 0.000000 10 C 1.317531 1.358383 5.738699 9.920616 0.000000 11 C 2.200636 1.319478 5.665625 11.311626 2.087733 12 C 2.439810 3.603078 3.364717 10.017497 3.477164 13 C 3.301371 4.419053 2.967200 10.000024 4.296939 14 C 4.615414 5.900609 2.476451 10.045426 5.733860 15 C 5.743489 6.938284 3.180581 10.374782 6.788618 16 C 4.729360 6.442417 1.300655 8.885592 5.999036 17 C 6.068432 8.067863 2.302816 7.749418 7.380584 18 C 5.263803 7.382191 1.381663 6.857085 6.566939 19 C 8.224578 10.370142 6.488163 1.157399 9.081538 20 C 5.637246 7.870887 2.467399 5.383595 6.858437 21 C 6.540817 8.785784 3.729554 4.825826 7.716637 22 C 7.254937 9.499990 4.874468 3.505099 8.323106 23 C 7.173985 9.384088 5.086556 2.591376 8.151144 24 C 6.357990 8.530747 4.254261 3.505678 7.339436 25 C 5.537146 7.735448 2.876109 4.827062 6.652191 26 C 4.023323 4.375624 4.426854 11.337588 4.658124 27 C 4.395867 4.489831 5.188400 11.515015 4.783792 28 C 5.476620 5.062895 6.534336 12.830376 5.627673 29 C 6.166649 5.514154 7.205117 13.913650 6.297659 30 C 5.907869 5.417567 6.682014 13.776850 6.202425 31 C 4.903363 4.866220 5.356598 12.553532 5.430354 32 H 2.098286 2.150987 6.361088 9.624433 1.081058 33 H 3.229561 2.145914 6.159649 12.257483 3.146780 34 H 3.249718 5.038614 1.920253 8.151127 4.392318 35 H 5.092182 6.131807 3.316643 10.936986 6.147897 36 H 6.943295 8.962412 3.345266 7.701446 8.239918 37 H 6.911481 9.106821 4.065523 5.629609 8.110406 38 H 8.082531 10.305720 5.830636 3.487252 9.117787 39 H 6.613524 8.677654 4.894416 3.488349 7.476103 40 H 5.131569 7.227822 2.532286 5.640029 6.225436 41 H 4.191336 4.563371 4.939785 10.716840 4.592954 42 H 7.112022 6.238070 8.277742 14.915933 7.120666 43 H 6.701295 6.082822 7.437762 14.683436 6.967524 44 H 3.265996 3.955294 4.073838 10.944684 4.121077 45 H 2.527103 4.182701 2.756238 9.189197 3.751152 46 H 5.641190 6.969251 3.005546 9.657298 6.671617 47 H 6.641802 7.926102 3.474306 10.554125 7.748229 48 H 6.090597 6.952399 4.187104 11.338880 6.994833 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390892 1.551717 0.000000 14 C 4.799090 2.544447 1.563226 0.000000 15 C 5.897731 3.918833 2.562542 1.535152 0.000000 16 C 5.462595 2.976845 2.526402 1.506936 2.481674 17 C 7.239162 4.809169 4.825291 3.916773 4.665035 18 C 6.686321 4.391018 4.275044 3.672863 4.350981 19 C 10.358213 8.947776 8.922498 8.919794 9.277931 20 C 7.391528 5.362241 5.284937 4.937168 5.489371 21 C 8.368382 6.395493 6.522010 6.142989 6.775339 22 C 9.240769 7.469383 7.586145 7.340207 7.892888 23 C 9.242084 7.658070 7.620212 7.538623 7.942903 24 C 8.367390 6.821686 6.596244 6.599921 6.886154 25 C 7.399721 5.630710 5.345132 5.240331 5.575298 26 C 3.313107 2.515594 1.525464 2.537325 2.998017 27 C 3.738596 3.583924 2.536354 3.621036 3.662674 28 C 4.396248 4.719031 3.806062 4.763664 4.651953 29 C 4.696315 5.076519 4.348397 5.118542 5.091925 30 C 4.359232 4.386267 3.844259 4.417088 4.634283 31 C 3.669148 3.103768 2.557283 3.122677 3.614985 32 H 3.131435 4.463971 5.221957 6.637852 7.638961 33 H 1.080374 2.860666 3.597865 4.874961 5.922383 34 H 4.401350 2.663897 1.930569 2.482077 3.077279 35 H 4.910095 2.738188 2.163838 1.091726 2.153322 36 H 8.162080 5.770311 5.884824 4.952560 5.661554 37 H 8.608958 6.547713 6.810673 6.305302 7.047603 38 H 10.072644 8.327356 8.545167 8.269043 8.869978 39 H 8.617332 7.278209 6.938194 7.076303 7.229246 40 H 6.859487 5.149629 4.633957 4.619268 4.804834 41 H 4.034297 3.830415 2.733403 3.865113 3.816601 42 H 5.526352 6.123470 5.431204 6.168421 6.054744 43 H 4.999836 5.062609 4.689741 5.088637 5.345055 44 H 2.720414 1.089663 2.184900 2.813172 4.225214 45 H 3.297675 1.089281 2.176740 2.737668 4.183381 46 H 6.079503 4.222577 2.784014 2.169331 1.091277 47 H 6.848213 4.710781 3.511998 2.171237 1.091848 48 H 5.883977 4.244498 2.834325 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451991 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933604 3.763194 2.452139 2.418940 25 C 4.161016 3.753899 2.487154 3.717392 1.398328 26 C 3.869693 6.254456 5.761965 10.288616 6.767449 27 C 4.877324 7.243321 6.561830 10.530617 7.377981 28 C 6.126864 8.530676 7.910494 11.866270 8.755304 29 C 6.576015 8.989327 8.553995 12.910302 9.549339 30 C 5.870133 8.219037 7.962920 12.723019 9.093147 31 C 4.531433 6.861590 6.611901 11.479365 7.764592 32 H 6.785367 7.984045 7.082165 8.879631 7.163098 33 H 5.739890 7.647422 7.230507 11.273930 8.085400 34 H 2.440857 4.190197 3.175594 7.094738 3.780944 35 H 2.120347 4.267093 4.331986 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820246 2.742038 2.723898 4.581619 2.158303 38 H 6.858817 5.066168 4.644152 2.672938 3.401457 39 H 6.184474 5.870676 4.631904 2.673275 3.401496 40 H 3.784517 4.022153 2.686835 4.590174 2.148067 41 H 4.899783 7.145640 6.290696 9.775353 6.920511 42 H 7.639176 10.054598 9.629525 13.928275 10.619142 43 H 6.510895 8.775352 8.659503 13.611562 9.864694 44 H 3.387662 5.160740 5.010508 9.858946 6.122993 45 H 2.569506 3.956052 3.547171 8.105961 4.479178 46 H 2.769338 4.791528 4.198238 8.597398 5.102213 47 H 2.685140 4.464760 4.392179 9.447897 5.588104 48 H 3.436932 5.698763 5.407220 10.257788 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031932 9.070959 9.025997 7.925376 6.718704 27 C 8.702529 9.609479 9.366228 8.152170 7.069794 28 C 10.082633 10.990899 10.725154 9.490150 8.430824 29 C 10.839174 11.846394 11.706892 10.527271 9.387418 30 C 10.316657 11.422777 11.445320 10.360640 9.133112 31 C 8.963126 10.092015 10.174028 9.140598 7.882431 32 H 7.931267 8.369757 8.092851 7.334869 6.839158 33 H 9.088235 10.046325 10.106800 9.216423 8.167952 34 H 5.105331 5.995990 5.839454 4.726922 3.539278 35 H 6.797055 8.065465 8.393867 7.543035 6.170823 36 H 2.929228 4.246290 5.260325 5.271261 4.275216 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263973 9.056677 8.681815 7.414849 6.433370 42 H 11.915892 12.912375 12.744493 11.544446 10.426043 43 H 11.040897 12.199100 12.305219 11.267219 10.007202 44 H 7.076925 8.229137 8.540070 7.772022 6.543515 45 H 5.409955 6.503158 6.798035 6.086279 4.904919 46 H 6.455327 7.445019 7.325344 6.172302 4.940650 47 H 6.782548 7.941412 8.097196 7.135617 5.821579 48 H 7.837353 8.942427 8.944962 7.838028 6.554888 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626643 5.613888 6.430984 7.190911 7.201825 33 H 3.165186 3.687972 4.092626 4.082443 3.605939 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762625 4.037352 4.989103 5.046187 4.094158 36 H 7.308996 8.318972 9.601098 10.029731 9.215617 37 H 8.331618 9.142687 10.508550 11.151171 10.504498 38 H 10.046258 10.630526 12.013694 12.839155 12.369054 39 H 8.149353 8.192199 9.477656 10.607354 10.582100 40 H 5.905086 6.139538 7.478518 8.484808 8.322943 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739794 3.987828 4.920180 4.975281 4.040011 45 H 3.460993 4.488567 5.708036 6.129144 5.423377 46 H 3.319641 3.649079 4.727903 5.433656 5.217468 47 H 4.007903 4.724303 5.633941 5.957156 5.405167 48 H 2.671985 3.194757 3.927421 4.236652 3.850508 31 32 33 34 35 31 C 0.000000 32 H 6.467272 0.000000 33 H 3.108956 4.161364 0.000000 34 H 4.434619 5.022912 4.980539 0.000000 35 H 2.827857 7.126654 4.780459 3.484033 0.000000 36 H 7.860843 8.794899 8.574635 5.230834 5.211450 37 H 9.129067 8.392402 9.261786 5.633128 6.806455 38 H 11.022871 9.122448 10.880933 7.018201 8.931571 39 H 9.437856 7.381403 9.492979 5.012909 8.081818 40 H 7.130823 6.478602 7.590210 2.756936 5.632914 41 H 3.363411 5.279538 4.250977 3.182696 4.521243 42 H 3.383811 7.969341 4.846793 6.933346 6.052370 43 H 2.132492 7.987640 4.103467 6.554138 4.562655 44 H 2.799887 5.158748 2.678222 3.644678 2.561447 45 H 4.098893 4.602182 3.784174 2.559229 3.028727 46 H 4.242270 7.414807 6.258638 2.653990 3.060111 47 H 4.428917 8.595974 6.840327 3.882239 2.514209 48 H 3.069600 7.888031 5.750206 3.754957 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316988 0.000000 38 H 4.708600 2.455996 0.000000 39 H 6.282679 4.951682 4.298159 0.000000 40 H 4.744356 4.292282 4.950942 2.470237 0.000000 41 H 8.221590 8.815404 10.100086 7.352247 5.457150 42 H 11.091001 12.233428 13.910324 11.583524 9.503178 43 H 9.723066 11.144920 13.113503 11.541515 9.239418 44 H 6.056403 7.087496 9.033002 8.286876 6.107786 45 H 4.864522 5.513166 7.319014 6.656145 4.598669 46 H 5.799087 6.885527 8.468998 6.399565 4.061879 47 H 5.351729 6.962985 8.869540 7.555307 5.164344 48 H 6.691926 8.110882 9.929659 8.105684 5.719894 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478590 5.974383 4.513719 0.000000 45 H 4.571401 7.186902 6.069415 1.770147 0.000000 46 H 3.490844 6.387389 6.050841 4.763309 4.411460 47 H 4.893555 6.870283 5.983380 4.909283 4.829052 48 H 3.557918 5.131727 4.545109 4.417892 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299189 0.0724517 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4533214409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000023 -0.000017 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2950 2791. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1619 1400. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000001 0.000000738 0.000000217 2 9 0.000000319 0.000001098 0.000000635 3 9 -0.000000385 0.000000423 -0.000000053 4 8 -0.000000203 -0.000000012 -0.000000081 5 7 0.000000730 0.000000059 0.000000234 6 7 0.000000731 -0.000000562 0.000000330 7 7 0.000000774 -0.000000330 0.000000485 8 7 -0.000000175 -0.000000076 -0.000000032 9 7 -0.000000480 -0.000002105 -0.000001125 10 6 0.000000986 -0.000001036 0.000000319 11 6 0.000001008 -0.000000152 0.000000414 12 6 0.000000386 0.000000020 0.000000415 13 6 0.000000168 0.000000514 0.000000133 14 6 -0.000000254 0.000000447 0.000000168 15 6 -0.000000501 0.000000842 -0.000000069 16 6 -0.000000255 0.000000615 0.000000071 17 6 -0.000000088 0.000000282 0.000000021 18 6 -0.000000101 -0.000000046 -0.000000247 19 6 -0.000000416 -0.000001748 -0.000000948 20 6 -0.000000210 -0.000000526 -0.000000307 21 6 -0.000000074 -0.000000671 -0.000000385 22 6 -0.000000046 -0.000001143 -0.000000546 23 6 -0.000000454 -0.000001289 -0.000000733 24 6 -0.000000505 -0.000001163 -0.000000733 25 6 -0.000000441 -0.000000776 -0.000000545 26 6 -0.000000015 0.000000516 0.000000308 27 6 -0.000000160 0.000000410 0.000000017 28 6 -0.000000138 0.000000566 0.000000152 29 6 -0.000000060 0.000000956 0.000000353 30 6 0.000000183 0.000001133 0.000000467 31 6 0.000000215 0.000000929 0.000000558 32 1 0.000001014 -0.000001100 0.000000197 33 1 0.000000942 0.000000157 0.000000711 34 1 -0.000000140 -0.000000142 -0.000000173 35 1 -0.000000057 0.000000920 0.000000356 36 1 -0.000000034 0.000000226 0.000000062 37 1 0.000000041 -0.000000483 -0.000000162 38 1 -0.000000047 -0.000001220 -0.000000536 39 1 -0.000000655 -0.000001362 -0.000000926 40 1 -0.000000553 -0.000000608 -0.000000584 41 1 -0.000000268 0.000000092 -0.000000147 42 1 -0.000000055 0.000001102 0.000000407 43 1 0.000000275 0.000001415 0.000000719 44 1 0.000000663 0.000000459 0.000000583 45 1 0.000000541 0.000000058 0.000000353 46 1 -0.000000801 0.000000549 -0.000000293 47 1 -0.000000775 0.000001019 -0.000000079 48 1 -0.000000632 0.000001007 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 RMS 0.000000616 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 0.000000044 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 98 137 DE= -1.77D-11 DEPred=-2.44D-11 R= 7.26D-01 Trust test= 7.26D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00245 0.00298 0.00451 0.00517 0.00580 Eigenvalues --- 0.00876 0.01040 0.01333 0.01605 0.01668 Eigenvalues --- 0.01845 0.01968 0.02124 0.02131 0.02163 Eigenvalues --- 0.02177 0.02193 0.02222 0.02232 0.02238 Eigenvalues --- 0.02243 0.02250 0.02265 0.02273 0.02286 Eigenvalues --- 0.02295 0.02311 0.02322 0.02372 0.02523 Eigenvalues --- 0.02544 0.02927 0.03256 0.03577 0.04414 Eigenvalues --- 0.04815 0.05092 0.05264 0.05528 0.05581 Eigenvalues --- 0.05743 0.05990 0.06737 0.07055 0.07423 Eigenvalues --- 0.08468 0.08534 0.08656 0.09762 0.12965 Eigenvalues --- 0.15113 0.15731 0.15921 0.15961 0.15984 Eigenvalues --- 0.15995 0.16001 0.16003 0.16004 0.16017 Eigenvalues --- 0.16037 0.16138 0.16630 0.17357 0.17972 Eigenvalues --- 0.19275 0.19655 0.21790 0.22016 0.22133 Eigenvalues --- 0.22671 0.23067 0.23314 0.23609 0.23929 Eigenvalues --- 0.24126 0.24624 0.24965 0.25000 0.25026 Eigenvalues --- 0.25314 0.25674 0.25822 0.26337 0.27026 Eigenvalues --- 0.28652 0.29450 0.30097 0.30459 0.32368 Eigenvalues --- 0.33088 0.33794 0.34289 0.34633 0.34718 Eigenvalues --- 0.34834 0.35026 0.35095 0.35267 0.35524 Eigenvalues --- 0.35542 0.35581 0.35602 0.35677 0.35751 Eigenvalues --- 0.35979 0.36074 0.36192 0.36439 0.37284 Eigenvalues --- 0.38569 0.40773 0.42024 0.42735 0.43379 Eigenvalues --- 0.43693 0.44376 0.45994 0.46142 0.46758 Eigenvalues --- 0.47277 0.47376 0.47635 0.47854 0.48430 Eigenvalues --- 0.48738 0.48964 0.51481 0.51994 0.52151 Eigenvalues --- 0.52949 0.53955 0.55755 0.59832 0.62886 Eigenvalues --- 0.66824 0.68298 1.31083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-3.70022783D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44826246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 -0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 -0.00000 0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 -0.00000 0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 -0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 -0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 -0.00000 0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.468454D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978041 7.926451 6.673602 2 9 0 -1.989421 10.819148 2.821696 3 9 0 2.367592 9.376295 -0.054879 4 8 0 1.084489 8.418455 4.469845 5 7 0 1.125854 11.197427 5.089302 6 7 0 2.143082 10.918442 5.935858 7 7 0 2.702396 12.622737 4.566922 8 7 0 -0.492320 7.381523 6.489976 9 7 0 3.769257 4.254676 11.990164 10 6 0 3.060261 11.796405 5.583935 11 6 0 1.480524 12.212810 4.284062 12 6 0 -0.101843 10.427951 5.115857 13 6 0 -0.055090 9.191362 4.179648 14 6 0 -1.351164 8.339213 4.373844 15 6 0 -1.368855 7.117857 3.443969 16 6 0 -1.478307 7.879557 5.803321 17 6 0 -2.193833 7.228727 8.034149 18 6 0 -0.874518 7.012775 7.765492 19 6 0 2.985372 4.722506 11.278664 20 6 0 0.121032 6.429867 8.682282 21 6 0 -0.114467 6.371392 10.060189 22 6 0 0.818206 5.810070 10.914169 23 6 0 2.013886 5.301876 10.397282 24 6 0 2.264423 5.361924 9.023811 25 6 0 1.322502 5.922423 8.178008 26 6 0 0.069759 9.649393 2.729938 27 6 0 1.178933 9.295026 1.966160 28 6 0 1.283351 9.734478 0.658326 29 6 0 0.320501 10.524929 0.057866 30 6 0 -0.791304 10.885705 0.808370 31 6 0 -0.893041 10.445729 2.114678 32 1 0 4.018712 11.847772 6.081348 33 1 0 0.825685 12.618026 3.526306 34 1 0 0.912960 7.973634 5.322941 35 1 0 -2.207700 8.974683 4.140626 36 1 0 -2.744096 7.002954 8.934765 37 1 0 -1.027559 6.782171 10.475293 38 1 0 0.628864 5.770844 11.980418 39 1 0 3.191708 4.967745 8.624671 40 1 0 1.511282 5.963625 7.112564 41 1 0 1.953995 8.677636 2.398874 42 1 0 0.440847 10.847471 -0.969073 43 1 0 -1.579814 11.502631 0.394555 44 1 0 -0.929732 11.081077 4.841284 45 1 0 -0.240092 10.104678 6.146835 46 1 0 -0.486677 6.499192 3.616888 47 1 0 -2.259792 6.513956 3.627451 48 1 0 -1.377167 7.427784 2.397712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917544 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647877 4.234222 4.799681 0.000000 5 N 5.481901 3.871701 5.596520 2.847476 0.000000 6 N 5.976804 5.175466 6.190117 3.085409 1.352495 7 N 7.665545 5.320893 5.657961 4.505889 2.188579 8 N 2.551367 5.245460 7.415750 2.764505 4.375099 9 N 9.342045 12.661574 13.163537 9.005567 10.139589 10 C 7.254311 5.838175 6.175188 4.068836 2.084555 11 C 6.630353 4.015137 5.259194 3.819488 1.343580 12 C 4.117838 2.996524 5.825856 2.421320 1.449151 13 C 4.045176 2.869730 4.882091 1.407210 2.499279 14 C 2.847102 2.994430 5.875226 2.438832 3.849271 15 C 3.697815 3.804192 5.594955 2.960215 5.057033 16 C 1.734586 4.218117 7.165869 2.938791 4.277819 17 C 1.718398 6.332659 9.531581 4.986694 5.953404 18 C 2.540047 6.338186 8.789523 4.083495 5.354884 19 C 8.187439 11.551533 12.267380 7.977056 9.148257 20 C 3.984823 7.620122 9.490335 4.756823 6.053825 21 C 4.699707 8.700216 10.839957 6.072884 7.038375 22 C 6.072312 9.922789 11.637808 6.957291 7.940235 23 C 6.758219 10.190988 11.223799 6.761017 7.982528 24 C 6.291559 9.292078 9.927157 5.610102 7.129501 25 C 4.977353 7.977269 8.988987 4.476305 6.115917 26 C 5.273528 2.370014 3.620750 2.360542 3.013029 27 C 6.427554 3.618475 2.346085 2.654380 3.657317 28 C 7.590255 4.070346 1.346305 4.037219 4.668895 29 C 7.835842 3.614009 2.350033 4.948379 5.139669 30 C 6.923868 2.343800 3.605848 4.797115 4.700963 31 C 5.610505 1.356969 4.059853 3.683378 3.672788 32 H 8.042517 6.912385 6.818188 4.792371 3.126617 33 H 6.810631 3.414274 5.070620 4.312035 2.133346 34 H 4.119029 4.772524 5.744942 0.977272 3.239251 35 H 2.847487 2.277997 6.220679 3.355038 4.117421 36 H 2.453658 7.245860 10.610175 6.049564 6.881693 37 H 4.423417 8.706314 11.364025 6.572944 7.289758 38 H 6.768952 10.780676 12.683486 7.976600 8.785344 39 H 7.115225 9.734348 9.769804 5.797444 7.454899 40 H 4.919289 7.364956 7.984474 3.632122 5.624484 41 H 6.569822 4.507258 2.584588 2.261003 3.778037 42 H 8.867448 4.502992 2.590841 5.991345 6.107014 43 H 7.360063 2.554592 4.506142 5.763561 5.427195 44 H 4.183853 2.295710 6.144188 3.359257 2.073761 45 H 3.538153 3.824548 6.766965 2.722160 2.044084 46 H 4.193742 4.642476 5.468678 2.622912 5.180894 47 H 3.433666 4.388282 6.570025 3.939665 5.961083 48 H 4.592897 3.472170 4.882123 3.366736 5.264976 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445469 6.432315 0.000000 9 N 9.149035 11.236866 7.628255 0.000000 10 C 1.317531 1.358384 5.738722 9.920692 0.000000 11 C 2.200636 1.319478 5.665642 11.311684 2.087734 12 C 2.439810 3.603078 3.364729 10.017527 3.477164 13 C 3.301370 4.419055 2.967205 10.000034 4.296939 14 C 4.615417 5.900611 2.476449 10.045421 5.733862 15 C 5.743488 6.938286 3.180565 10.374751 6.788618 16 C 4.729361 6.442416 1.300655 8.885591 5.999036 17 C 6.068415 8.067842 2.302816 7.749418 7.380565 18 C 5.263811 7.382197 1.381662 6.857085 6.566947 19 C 8.224637 10.370208 6.488162 1.157399 9.081608 20 C 5.637273 7.870913 2.467398 5.383594 6.858467 21 C 6.540818 8.785785 3.729552 4.825827 7.716639 22 C 7.254953 9.500008 4.874467 3.505099 8.323126 23 C 7.174037 9.384143 5.086555 2.591376 8.151204 24 C 6.358071 8.530831 4.254261 3.505677 7.339527 25 C 5.537219 7.735519 2.876109 4.827061 6.652270 26 C 4.023317 4.375622 4.426856 11.337594 4.658118 27 C 4.395858 4.489829 5.188400 11.515015 4.783784 28 C 5.476610 5.062890 6.534336 12.830375 5.627662 29 C 6.166639 5.514146 7.205117 13.913652 6.297648 30 C 5.907862 5.417559 6.682016 13.776857 6.202415 31 C 4.903358 4.866214 5.356600 12.553541 5.430347 32 H 2.098287 2.150987 6.361114 9.624523 1.081058 33 H 3.229561 2.145914 6.159663 12.257534 3.146781 34 H 3.249733 5.038631 1.920255 8.151132 4.392335 35 H 5.092186 6.131808 3.316645 10.936989 6.147900 36 H 6.943271 8.962382 3.345265 7.701445 8.239891 37 H 6.911453 9.106790 4.065520 5.629610 8.110377 38 H 8.082532 10.305721 5.830634 3.487252 9.117789 39 H 6.613633 8.677768 4.894417 3.488348 7.476227 40 H 5.131669 7.227919 2.532286 5.640030 6.225542 41 H 4.191327 4.563372 4.939786 10.716837 4.592947 42 H 7.112012 6.238062 8.277742 14.915934 7.120654 43 H 6.701289 6.082813 7.437764 14.683445 6.967515 44 H 3.265996 3.955294 4.073846 10.944713 4.121077 45 H 2.527101 4.182700 2.756254 9.189228 3.751150 46 H 5.641190 6.969258 3.005525 9.657255 6.671620 47 H 6.641803 7.926104 3.474289 10.554087 7.748230 48 H 6.090593 6.952398 4.187090 11.338846 6.994829 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390894 1.551717 0.000000 14 C 4.799091 2.544448 1.563227 0.000000 15 C 5.897733 3.918833 2.562542 1.535151 0.000000 16 C 5.462592 2.976839 2.526400 1.506936 2.481675 17 C 7.239139 4.809146 4.825281 3.916773 4.665044 18 C 6.686325 4.391016 4.275042 3.672861 4.350974 19 C 10.358266 8.947804 8.922506 8.919790 9.277901 20 C 7.391548 5.362252 5.284940 4.937166 5.489355 21 C 8.368381 6.395487 6.522003 6.142985 6.775328 22 C 9.240782 7.469387 7.586143 7.340203 7.892872 23 C 9.242128 7.658094 7.620219 7.538619 7.942876 24 C 8.367458 6.821726 6.596261 6.599918 6.886120 25 C 7.399781 5.630747 5.345149 5.240328 5.575266 26 C 3.313105 2.515593 1.525463 2.537325 2.998020 27 C 3.738595 3.583922 2.536353 3.621037 3.662678 28 C 4.396245 4.719030 3.806062 4.763665 4.651957 29 C 4.696310 5.076519 4.348396 5.118542 5.091930 30 C 4.359226 4.386267 3.844258 4.417088 4.634288 31 C 3.669143 3.103769 2.557283 3.122677 3.614989 32 H 3.131436 4.463971 5.221958 6.637856 7.638962 33 H 1.080374 2.860666 3.597867 4.874961 5.922385 34 H 4.401364 2.663903 1.930570 2.482074 3.077266 35 H 4.910095 2.738192 2.163839 1.091726 2.153322 36 H 8.162050 5.770283 5.884813 4.952560 5.661566 37 H 8.608929 6.547689 6.810657 6.305299 7.047602 38 H 10.072643 8.327351 8.545160 8.269039 8.869965 39 H 8.617425 7.278263 6.938219 7.076300 7.229204 40 H 6.859569 5.149682 4.633984 4.619265 4.804793 41 H 4.034298 3.830413 2.733403 3.865114 3.816603 42 H 5.526347 6.123470 5.431204 6.168421 6.054748 43 H 4.999829 5.062610 4.689741 5.088637 5.345060 44 H 2.720414 1.089663 2.184899 2.813170 4.225214 45 H 3.297675 1.089281 2.176740 2.737672 4.183382 46 H 6.079509 4.222577 2.784016 2.169331 1.091277 47 H 6.848214 4.710781 3.511999 2.171237 1.091848 48 H 5.883977 4.244498 2.834323 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431491 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737621 6.605466 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717579 3.027148 2.500937 3.716518 1.399110 22 C 5.973066 4.402213 3.771734 2.451991 2.418991 23 C 6.320152 5.196350 4.265720 1.433977 2.792218 24 C 5.542388 4.933602 3.763193 2.452139 2.418940 25 C 4.161015 3.753897 2.487154 3.717392 1.398328 26 C 3.869691 6.254449 5.761963 10.288622 6.767450 27 C 4.877324 7.243317 6.561828 10.530617 7.377980 28 C 6.126864 8.530672 7.910491 11.866268 8.755302 29 C 6.576013 8.989322 8.553992 12.910304 9.549338 30 C 5.870131 8.219031 7.962918 12.723025 9.093148 31 C 4.531430 6.861581 6.611899 11.479373 7.764593 32 H 6.785370 7.984029 7.082177 8.879713 7.163132 33 H 5.739884 7.647398 7.230507 11.273977 8.085416 34 H 2.440855 4.190191 3.175591 7.094742 3.780944 35 H 2.120347 4.267093 4.331987 9.797989 5.703133 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820244 2.742042 2.723899 4.581619 2.158302 38 H 6.858817 5.066170 4.644152 2.672938 3.401456 39 H 6.184474 5.870674 4.631903 2.673274 3.401496 40 H 3.784516 4.022149 2.686833 4.590174 2.148067 41 H 4.899784 7.145638 6.290694 9.775350 6.920508 42 H 7.639175 10.054594 9.629522 13.928276 10.619141 43 H 6.510892 8.775344 8.659501 13.611570 9.864696 44 H 3.387651 5.160711 5.010501 9.858972 6.123000 45 H 2.569502 3.956028 3.547170 8.105990 4.479190 46 H 2.769338 4.791535 4.198226 8.597357 5.102189 47 H 2.685144 4.464778 4.392174 9.447862 5.588087 48 H 3.436932 5.698771 5.407213 10.257757 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031925 9.070954 9.026001 7.925388 6.718716 27 C 8.702519 9.609470 9.366227 8.152179 7.069804 28 C 10.082623 10.990890 10.725153 9.490157 8.430832 29 C 10.839166 11.846388 11.706893 10.527280 9.387426 30 C 10.316651 11.422774 11.445325 10.360651 9.133122 31 C 8.963121 10.092013 10.174034 9.140611 7.882443 32 H 7.931272 8.369781 8.092920 7.334973 6.839246 33 H 9.088232 10.046335 10.106839 9.216483 8.168003 34 H 5.105321 5.995983 5.839458 4.726936 3.539294 35 H 6.797057 8.065468 8.393869 7.543037 6.170825 36 H 2.929232 4.246293 5.260324 5.271259 4.275213 37 H 1.083876 2.131769 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263961 9.056666 8.681812 7.414857 6.433380 42 H 11.915884 12.912368 12.744493 11.544453 10.426050 43 H 11.040894 12.199099 12.305226 11.267231 10.007212 44 H 7.076918 8.229139 8.540092 7.772057 6.543547 45 H 5.409949 6.503163 6.798060 6.086321 4.904959 46 H 6.455309 7.444993 7.325307 6.172256 4.940608 47 H 6.782542 7.941397 8.097165 7.135574 5.821539 48 H 7.837342 8.942410 8.944934 7.837994 6.554857 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626638 5.613879 6.430971 7.190898 7.201815 33 H 3.165187 3.687977 4.092630 4.082443 3.605936 34 H 3.200441 3.617292 4.999639 5.880572 5.636135 35 H 2.762624 4.037351 4.989102 5.046185 4.094156 36 H 7.308988 8.318967 9.601094 10.029725 9.215609 37 H 8.331603 9.142669 10.508533 11.151156 10.504486 38 H 10.046249 10.630513 12.013680 12.839145 12.369048 39 H 8.149373 8.192216 9.477670 10.607369 10.582117 40 H 5.905107 6.139558 7.478535 8.484823 8.322959 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739797 3.987830 4.920184 4.975286 4.040017 45 H 3.460993 4.488564 5.708034 6.129144 5.423380 46 H 3.319648 3.649088 4.727913 5.433666 5.217477 47 H 4.007905 4.724306 5.633944 5.957159 5.405170 48 H 2.671987 3.194758 3.927423 4.236656 3.850514 31 32 33 34 35 31 C 0.000000 32 H 6.467265 0.000000 33 H 3.108953 4.161364 0.000000 34 H 4.434619 5.022930 4.980552 0.000000 35 H 2.827855 7.126657 4.780456 3.484033 0.000000 36 H 7.860833 8.794875 8.574603 5.230827 5.211450 37 H 9.129055 8.392372 9.261758 5.633110 6.806457 38 H 11.022865 9.122452 10.880931 7.018190 8.931574 39 H 9.437876 7.381545 9.493061 5.012932 8.081821 40 H 7.130841 6.478718 7.590280 2.756969 5.632914 41 H 3.363411 5.279530 4.250984 3.182694 4.521243 42 H 3.383811 7.969326 4.846793 6.933345 6.052368 43 H 2.132492 7.987630 4.103462 6.554138 4.562653 44 H 2.799891 5.158748 2.678222 3.644682 2.561449 45 H 4.098895 4.602181 3.784174 2.559233 3.028736 46 H 4.242278 7.414809 6.258645 2.653974 3.060111 47 H 4.428919 8.595977 6.840327 3.882229 2.514208 48 H 3.069606 7.888027 5.750208 3.754943 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.708604 2.455996 0.000000 39 H 6.282675 4.951682 4.298159 0.000000 40 H 4.744351 4.292281 4.950942 2.470238 0.000000 41 H 8.221587 8.815384 10.100069 7.352263 5.457172 42 H 11.090996 12.233413 13.910313 11.583537 9.503191 43 H 9.723057 11.144910 13.113499 11.541532 9.239432 44 H 6.056368 7.087470 9.032997 8.286925 6.107830 45 H 4.864493 5.513140 7.319009 6.656201 4.598724 46 H 5.799098 6.885518 8.468976 6.399511 4.061826 47 H 5.351753 6.962994 8.869533 7.555252 5.164290 48 H 6.691938 8.110879 9.929645 8.105642 5.719854 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478591 5.974388 4.513725 0.000000 45 H 4.571397 7.186902 6.069419 1.770147 0.000000 46 H 3.490852 6.387399 6.050849 4.763310 4.411458 47 H 4.893558 6.870286 5.983382 4.909282 4.829055 48 H 3.557916 5.131732 4.545116 4.417895 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299191 0.0724514 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4531770111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000019 0.000015 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3277. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1353 734. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3124 1509. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000075 0.000000645 0.000000289 2 9 0.000000377 0.000001111 0.000000670 3 9 -0.000000325 0.000000400 -0.000000084 4 8 -0.000000062 -0.000000043 -0.000000122 5 7 0.000000646 -0.000000423 0.000000571 6 7 0.000000672 -0.000000582 0.000000099 7 7 0.000001347 -0.000000685 0.000000458 8 7 -0.000000236 0.000000176 -0.000000211 9 7 -0.000000484 -0.000002077 -0.000001124 10 6 0.000000838 -0.000000467 0.000000240 11 6 0.000000753 -0.000000069 0.000000665 12 6 0.000000620 0.000000376 0.000000346 13 6 -0.000000084 0.000000120 0.000000205 14 6 -0.000000067 0.000000883 0.000000125 15 6 -0.000000723 0.000000805 -0.000000059 16 6 -0.000000013 0.000000263 0.000000103 17 6 -0.000000088 0.000000200 0.000000072 18 6 -0.000000236 -0.000000094 -0.000000029 19 6 -0.000000411 -0.000001775 -0.000000940 20 6 -0.000000260 -0.000000492 -0.000000379 21 6 -0.000000134 -0.000000701 -0.000000272 22 6 -0.000000312 -0.000001033 -0.000000512 23 6 -0.000000247 -0.000001381 -0.000000763 24 6 -0.000000473 -0.000001147 -0.000000813 25 6 -0.000000399 -0.000000727 -0.000000590 26 6 0.000000057 0.000000600 0.000000132 27 6 -0.000000161 0.000000349 0.000000075 28 6 -0.000000225 0.000000602 0.000000069 29 6 0.000000007 0.000000958 0.000000352 30 6 0.000000120 0.000001125 0.000000614 31 6 0.000000127 0.000000929 0.000000368 32 1 0.000000944 -0.000001151 0.000000181 33 1 0.000000893 0.000000263 0.000000609 34 1 -0.000000198 -0.000000129 -0.000000140 35 1 0.000000026 0.000000944 0.000000347 36 1 -0.000000061 0.000000242 0.000000060 37 1 0.000000076 -0.000000542 -0.000000159 38 1 -0.000000077 -0.000001244 -0.000000490 39 1 -0.000000618 -0.000001321 -0.000000939 40 1 -0.000000496 -0.000000618 -0.000000568 41 1 -0.000000307 0.000000096 -0.000000143 42 1 -0.000000040 0.000001104 0.000000388 43 1 0.000000279 0.000001425 0.000000743 44 1 0.000000606 0.000000452 0.000000588 45 1 0.000000470 0.000000015 0.000000325 46 1 -0.000000701 0.000000553 -0.000000242 47 1 -0.000000720 0.000001055 -0.000000075 48 1 -0.000000626 0.000001010 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000054 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 98 138 DE= -2.64D-11 DEPred=-1.47D-11 R= 1.80D+00 Trust test= 1.80D+00 RLast= 9.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00275 0.00297 0.00452 0.00530 0.00624 Eigenvalues --- 0.00875 0.01044 0.01334 0.01616 0.01669 Eigenvalues --- 0.01846 0.01968 0.02124 0.02131 0.02164 Eigenvalues --- 0.02177 0.02193 0.02223 0.02232 0.02238 Eigenvalues --- 0.02243 0.02250 0.02265 0.02274 0.02287 Eigenvalues --- 0.02295 0.02312 0.02327 0.02377 0.02523 Eigenvalues --- 0.02547 0.02923 0.03254 0.03580 0.04420 Eigenvalues --- 0.04816 0.05114 0.05264 0.05528 0.05581 Eigenvalues --- 0.05744 0.05997 0.06737 0.07054 0.07444 Eigenvalues --- 0.08469 0.08533 0.08649 0.09762 0.12964 Eigenvalues --- 0.15113 0.15729 0.15916 0.15961 0.15984 Eigenvalues --- 0.15996 0.16001 0.16003 0.16004 0.16017 Eigenvalues --- 0.16037 0.16138 0.16626 0.17349 0.17951 Eigenvalues --- 0.19271 0.19670 0.21795 0.22016 0.22119 Eigenvalues --- 0.22685 0.23071 0.23321 0.23617 0.23922 Eigenvalues --- 0.24123 0.24626 0.24965 0.25000 0.25026 Eigenvalues --- 0.25312 0.25689 0.25822 0.26328 0.27023 Eigenvalues --- 0.28647 0.29453 0.30098 0.30459 0.32341 Eigenvalues --- 0.33088 0.33793 0.34292 0.34634 0.34718 Eigenvalues --- 0.34835 0.35021 0.35096 0.35268 0.35524 Eigenvalues --- 0.35542 0.35581 0.35602 0.35674 0.35751 Eigenvalues --- 0.35980 0.36074 0.36193 0.36437 0.37279 Eigenvalues --- 0.38554 0.40774 0.42019 0.42735 0.43377 Eigenvalues --- 0.43690 0.44374 0.45992 0.46142 0.46758 Eigenvalues --- 0.47280 0.47375 0.47636 0.47849 0.48430 Eigenvalues --- 0.48741 0.48963 0.51441 0.52012 0.52153 Eigenvalues --- 0.52945 0.53964 0.55743 0.59819 0.62860 Eigenvalues --- 0.66823 0.68098 1.31073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-5.72867455D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74782280D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 -0.00000 0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 -0.00000 0.00000 -0.00000 -0.00000 2.25997 A6 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00061 D121 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.797873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978056 7.926407 6.673586 2 9 0 -1.989416 10.819165 2.821708 3 9 0 2.367572 9.376286 -0.054893 4 8 0 1.084482 8.418442 4.469834 5 7 0 1.125872 11.197406 5.089308 6 7 0 2.143097 10.918409 5.935864 7 7 0 2.702432 12.622698 4.566930 8 7 0 -0.492323 7.381530 6.489976 9 7 0 3.769274 4.254738 11.990182 10 6 0 3.060286 11.796363 5.583943 11 6 0 1.480555 12.212786 4.284069 12 6 0 -0.101833 10.427945 5.115859 13 6 0 -0.055093 9.191358 4.179645 14 6 0 -1.351172 8.339219 4.373843 15 6 0 -1.368879 7.117870 3.443959 16 6 0 -1.478313 7.879551 5.803317 17 6 0 -2.193846 7.228686 8.034134 18 6 0 -0.874524 7.012763 7.765486 19 6 0 2.985384 4.722554 11.278678 20 6 0 0.121030 6.429869 8.682280 21 6 0 -0.114486 6.371367 10.060184 22 6 0 0.818191 5.810060 10.914168 23 6 0 2.013894 5.301909 10.397290 24 6 0 2.264448 5.361985 9.023824 25 6 0 1.322523 5.922468 8.178016 26 6 0 0.069754 9.649393 2.729936 27 6 0 1.178921 9.295020 1.966151 28 6 0 1.283337 9.734476 0.658319 29 6 0 0.320492 10.524938 0.057867 30 6 0 -0.791307 10.885720 0.808377 31 6 0 -0.893042 10.445740 2.114684 32 1 0 4.018737 11.847717 6.081358 33 1 0 0.825722 12.618012 3.526313 34 1 0 0.912955 7.973628 5.322935 35 1 0 -2.207703 8.974698 4.140635 36 1 0 -2.744112 7.002895 8.934743 37 1 0 -1.027596 6.782111 10.475281 38 1 0 0.628835 5.770812 11.980414 39 1 0 3.191751 4.967839 8.624691 40 1 0 1.511318 5.963691 7.112576 41 1 0 1.953979 8.677621 2.398860 42 1 0 0.440836 10.847483 -0.969072 43 1 0 -1.579814 11.502655 0.394569 44 1 0 -0.929715 11.081081 4.841288 45 1 0 -0.240087 10.104669 6.146835 46 1 0 -0.486703 6.499198 3.616866 47 1 0 -2.259819 6.513973 3.627443 48 1 0 -1.377197 7.427804 2.397704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917562 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647885 4.234222 4.799681 0.000000 5 N 5.481934 3.871704 5.596526 2.847474 0.000000 6 N 5.976832 5.175468 6.190130 3.085409 1.352495 7 N 7.665579 5.320899 5.657965 4.505881 2.188579 8 N 2.551367 5.245456 7.415751 2.764502 4.375081 9 N 9.342045 12.661561 13.163543 9.005563 10.139540 10 C 7.254340 5.838180 6.175200 4.068832 2.084555 11 C 6.630388 4.015143 5.259194 3.819481 1.343580 12 C 4.117871 2.996523 5.825858 2.421320 1.449150 13 C 4.045189 2.869730 4.882091 1.407210 2.499279 14 C 2.847101 2.994430 5.875225 2.438831 3.849269 15 C 3.697793 3.804188 5.594951 2.960217 5.057032 16 C 1.734587 4.218121 7.165869 2.938792 4.277821 17 C 1.718397 6.332670 9.531583 4.986700 5.953424 18 C 2.540047 6.338187 8.789525 4.083498 5.354881 19 C 8.187439 11.551520 12.267385 7.977052 9.148212 20 C 3.984823 7.620118 9.490338 4.756823 6.053806 21 C 4.699705 8.700218 10.839969 6.072894 7.038377 22 C 6.072311 9.922787 11.637820 6.957299 7.940224 23 C 6.758219 10.190978 11.223804 6.761015 7.982490 24 C 6.291560 9.292062 9.927152 5.610087 7.129440 25 C 4.977354 7.977256 8.988981 4.476289 6.115861 26 C 5.273538 2.370014 3.620750 2.360542 3.013033 27 C 6.427558 3.618475 2.346085 2.654380 3.657321 28 C 7.590258 4.070346 1.346305 4.037219 4.668900 29 C 7.835848 3.614009 2.350033 4.948380 5.139675 30 C 6.923878 2.343800 3.605848 4.797116 4.700968 31 C 5.610518 1.356969 4.059852 3.683378 3.672793 32 H 8.042544 6.912389 6.818202 4.792368 3.126616 33 H 6.810669 3.414281 5.070613 4.312027 2.133346 34 H 4.119036 4.772523 5.744945 0.977273 3.239238 35 H 2.847490 2.277998 6.220681 3.355037 4.117419 36 H 2.453657 7.245873 10.610177 6.049571 6.881720 37 H 4.423415 8.706324 11.364043 6.572963 7.289785 38 H 6.768950 10.780677 12.683503 7.976613 8.785346 39 H 7.115227 9.734326 9.769793 5.797420 7.454817 40 H 4.919293 7.364937 7.984459 3.632089 5.624407 41 H 6.569823 4.507258 2.584588 2.261003 3.778041 42 H 8.867453 4.502992 2.590840 5.991345 6.107020 43 H 7.360074 2.554592 4.506142 5.763561 5.427200 44 H 4.183896 2.295706 6.144185 3.359258 2.073761 45 H 3.538187 3.824542 6.766968 2.722164 2.044085 46 H 4.193721 4.642471 5.468669 2.622913 5.180892 47 H 3.433630 4.388280 6.570022 3.939666 5.961082 48 H 4.592877 3.472164 4.882122 3.366742 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445446 6.432294 0.000000 9 N 9.148975 11.236796 7.628257 0.000000 10 C 1.317531 1.358383 5.738700 9.920618 0.000000 11 C 2.200636 1.319478 5.665625 11.311629 2.087733 12 C 2.439810 3.603078 3.364717 10.017498 3.477164 13 C 3.301371 4.419053 2.967200 10.000025 4.296939 14 C 4.615414 5.900609 2.476451 10.045425 5.733860 15 C 5.743489 6.938283 3.180580 10.374781 6.788618 16 C 4.729359 6.442417 1.300655 8.885592 5.999035 17 C 6.068431 8.067862 2.302816 7.749418 7.380583 18 C 5.263803 7.382191 1.381663 6.857085 6.566939 19 C 8.224580 10.370144 6.488163 1.157399 9.081540 20 C 5.637247 7.870888 2.467399 5.383595 6.858438 21 C 6.540817 8.785785 3.729554 4.825826 7.716637 22 C 7.254938 9.499992 4.874468 3.505099 8.323107 23 C 7.173987 9.384090 5.086556 2.591376 8.151146 24 C 6.357993 8.530750 4.254261 3.505678 7.339438 25 C 5.537149 7.735449 2.876109 4.827062 6.652193 26 C 4.023323 4.375624 4.426854 11.337588 4.658124 27 C 4.395867 4.489831 5.188400 11.515014 4.783792 28 C 5.476621 5.062895 6.534336 12.830376 5.627673 29 C 6.166649 5.514154 7.205117 13.913650 6.297659 30 C 5.907870 5.417567 6.682014 13.776850 6.202425 31 C 4.903364 4.866220 5.356598 12.553532 5.430354 32 H 2.098286 2.150987 6.361089 9.624436 1.081058 33 H 3.229561 2.145914 6.159650 12.257485 3.146780 34 H 3.249718 5.038614 1.920253 8.151128 4.392318 35 H 5.092182 6.131807 3.316643 10.936987 6.147897 36 H 6.943294 8.962411 3.345266 7.701446 8.239916 37 H 6.911480 9.106821 4.065523 5.629609 8.110406 38 H 8.082532 10.305721 5.830636 3.487252 9.117788 39 H 6.613528 8.677656 4.894416 3.488349 7.476106 40 H 5.131572 7.227824 2.532286 5.640029 6.225438 41 H 4.191336 4.563370 4.939785 10.716839 4.592953 42 H 7.112022 6.238070 8.277742 14.915933 7.120666 43 H 6.701296 6.082822 7.437762 14.683436 6.967524 44 H 3.265996 3.955294 4.073839 10.944686 4.121077 45 H 2.527102 4.182701 2.756239 9.189199 3.751152 46 H 5.641190 6.969251 3.005545 9.657296 6.671617 47 H 6.641802 7.926102 3.474304 10.554122 7.748228 48 H 6.090597 6.952398 4.187104 11.338878 6.994833 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390892 1.551717 0.000000 14 C 4.799090 2.544447 1.563226 0.000000 15 C 5.897731 3.918833 2.562542 1.535152 0.000000 16 C 5.462595 2.976845 2.526402 1.506936 2.481674 17 C 7.239161 4.809168 4.825290 3.916773 4.665035 18 C 6.686322 4.391018 4.275044 3.672863 4.350981 19 C 10.358216 8.947778 8.922498 8.919794 9.277929 20 C 7.391529 5.362242 5.284938 4.937168 5.489370 21 C 8.368383 6.395493 6.522010 6.142989 6.775338 22 C 9.240771 7.469384 7.586146 7.340207 7.892887 23 C 9.242086 7.658072 7.620212 7.538623 7.942902 24 C 8.367392 6.821688 6.596244 6.599921 6.886153 25 C 7.399723 5.630712 5.345132 5.240330 5.575296 26 C 3.313106 2.515593 1.525464 2.537325 2.998017 27 C 3.738595 3.583923 2.536354 3.621036 3.662674 28 C 4.396247 4.719031 3.806062 4.763664 4.651953 29 C 4.696314 5.076519 4.348397 5.118542 5.091925 30 C 4.359232 4.386267 3.844259 4.417088 4.634283 31 C 3.669148 3.103768 2.557283 3.122677 3.614985 32 H 3.131435 4.463971 5.221957 6.637852 7.638961 33 H 1.080374 2.860666 3.597865 4.874961 5.922382 34 H 4.401350 2.663897 1.930569 2.482077 3.077278 35 H 4.910095 2.738188 2.163838 1.091726 2.153322 36 H 8.162079 5.770310 5.884824 4.952560 5.661554 37 H 8.608958 6.547713 6.810673 6.305303 7.047603 38 H 10.072645 8.327357 8.545168 8.269043 8.869977 39 H 8.617334 7.278210 6.938194 7.076302 7.229244 40 H 6.859489 5.149630 4.633957 4.619268 4.804832 41 H 4.034295 3.830415 2.733403 3.865113 3.816601 42 H 5.526351 6.123470 5.431204 6.168421 6.054744 43 H 4.999836 5.062609 4.689741 5.088637 5.345055 44 H 2.720414 1.089663 2.184900 2.813172 4.225214 45 H 3.297675 1.089281 2.176740 2.737668 4.183381 46 H 6.079503 4.222577 2.784014 2.169331 1.091277 47 H 6.848213 4.710781 3.511998 2.171237 1.091848 48 H 5.883976 4.244498 2.834325 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402212 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933604 3.763194 2.452139 2.418940 25 C 4.161015 3.753899 2.487154 3.717392 1.398328 26 C 3.869693 6.254456 5.761965 10.288616 6.767449 27 C 4.877324 7.243321 6.561830 10.530617 7.377981 28 C 6.126864 8.530676 7.910494 11.866269 8.755304 29 C 6.576015 8.989327 8.553995 12.910302 9.549339 30 C 5.870133 8.219037 7.962920 12.723019 9.093147 31 C 4.531433 6.861589 6.611901 11.479365 7.764592 32 H 6.785367 7.984044 7.082165 8.879634 7.163099 33 H 5.739890 7.647422 7.230507 11.273932 8.085400 34 H 2.440857 4.190197 3.175594 7.094738 3.780944 35 H 2.120347 4.267093 4.331986 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820246 2.742038 2.723898 4.581619 2.158303 38 H 6.858818 5.066168 4.644152 2.672938 3.401457 39 H 6.184474 5.870676 4.631904 2.673275 3.401496 40 H 3.784517 4.022153 2.686835 4.590174 2.148067 41 H 4.899783 7.145640 6.290696 9.775352 6.920510 42 H 7.639176 10.054598 9.629525 13.928275 10.619142 43 H 6.510895 8.775352 8.659503 13.611562 9.864694 44 H 3.387662 5.160739 5.010508 9.858948 6.122994 45 H 2.569506 3.956052 3.547171 8.105963 4.479179 46 H 2.769338 4.791528 4.198238 8.597395 5.102212 47 H 2.685140 4.464760 4.392178 9.447895 5.588103 48 H 3.436932 5.698763 5.407220 10.257787 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031932 9.070959 9.025997 7.925376 6.718704 27 C 8.702529 9.609478 9.366227 8.152170 7.069794 28 C 10.082633 10.990899 10.725154 9.490149 8.430824 29 C 10.839174 11.846394 11.706892 10.527271 9.387418 30 C 10.316657 11.422777 11.445321 10.360640 9.133112 31 C 8.963127 10.092015 10.174028 9.140598 7.882431 32 H 7.931267 8.369758 8.092853 7.334872 6.839161 33 H 9.088236 10.046326 10.106802 9.216425 8.167953 34 H 5.105331 5.995990 5.839454 4.726922 3.539278 35 H 6.797055 8.065465 8.393867 7.543035 6.170823 36 H 2.929228 4.246291 5.260325 5.271262 4.275216 37 H 1.083876 2.131768 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263973 9.056677 8.681815 7.414849 6.433370 42 H 11.915892 12.912375 12.744492 11.544445 10.426042 43 H 11.040898 12.199100 12.305220 11.267219 10.007202 44 H 7.076926 8.229138 8.540072 7.772023 6.543517 45 H 5.409956 6.503160 6.798037 6.086281 4.904921 46 H 6.455326 7.445017 7.325342 6.172300 4.940648 47 H 6.782547 7.941410 8.097194 7.135615 5.821577 48 H 7.837353 8.942426 8.944960 7.838027 6.554886 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626643 5.613888 6.430984 7.190911 7.201825 33 H 3.165185 3.687971 4.092625 4.082442 3.605938 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762625 4.037352 4.989103 5.046187 4.094158 36 H 7.308996 8.318972 9.601097 10.029731 9.215617 37 H 8.331618 9.142687 10.508550 11.151171 10.504498 38 H 10.046258 10.630526 12.013694 12.839155 12.369054 39 H 8.149353 8.192199 9.477656 10.607353 10.582100 40 H 5.905086 6.139537 7.478518 8.484807 8.322943 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739794 3.987828 4.920180 4.975281 4.040012 45 H 3.460993 4.488567 5.708036 6.129144 5.423377 46 H 3.319642 3.649080 4.727903 5.433656 5.217468 47 H 4.007903 4.724304 5.633941 5.957157 5.405168 48 H 2.671985 3.194757 3.927421 4.236652 3.850508 31 32 33 34 35 31 C 0.000000 32 H 6.467272 0.000000 33 H 3.108956 4.161364 0.000000 34 H 4.434619 5.022913 4.980539 0.000000 35 H 2.827857 7.126654 4.780459 3.484033 0.000000 36 H 7.860842 8.794897 8.574635 5.230833 5.211450 37 H 9.129067 8.392401 9.261786 5.633127 6.806456 38 H 11.022871 9.122449 10.880934 7.018201 8.931572 39 H 9.437856 7.381407 9.492981 5.012910 8.081818 40 H 7.130823 6.478605 7.590211 2.756936 5.632913 41 H 3.363411 5.279538 4.250975 3.182696 4.521243 42 H 3.383811 7.969341 4.846791 6.933346 6.052370 43 H 2.132492 7.987641 4.103467 6.554138 4.562655 44 H 2.799887 5.158748 2.678222 3.644679 2.561448 45 H 4.098893 4.602182 3.784174 2.559229 3.028727 46 H 4.242270 7.414807 6.258637 2.653989 3.060111 47 H 4.428918 8.595974 6.840327 3.882239 2.514209 48 H 3.069600 7.888031 5.750206 3.754957 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316988 0.000000 38 H 4.708600 2.455996 0.000000 39 H 6.282679 4.951682 4.298160 0.000000 40 H 4.744356 4.292282 4.950942 2.470237 0.000000 41 H 8.221589 8.815403 10.100085 7.352247 5.457150 42 H 11.091001 12.233428 13.910324 11.583524 9.503177 43 H 9.723066 11.144920 13.113503 11.541515 9.239417 44 H 6.056402 7.087496 9.033004 8.286878 6.107787 45 H 4.864522 5.513167 7.319015 6.656148 4.598671 46 H 5.799088 6.885526 8.468996 6.399562 4.061876 47 H 5.351730 6.962985 8.869539 7.555304 5.164342 48 H 6.691926 8.110881 9.929658 8.105682 5.719892 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478590 5.974383 4.513719 0.000000 45 H 4.571401 7.186902 6.069415 1.770147 0.000000 46 H 3.490845 6.387389 6.050841 4.763309 4.411460 47 H 4.893555 6.870284 5.983380 4.909283 4.829052 48 H 3.557918 5.131728 4.545109 4.417892 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299189 0.0724517 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4533252954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000017 -0.000015 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3131 1531. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000090 0.000000796 0.000000227 2 9 0.000000298 0.000001091 0.000000636 3 9 -0.000000366 0.000000436 -0.000000049 4 8 -0.000000191 -0.000000011 -0.000000070 5 7 0.000000675 0.000000086 0.000000136 6 7 0.000000889 -0.000000622 0.000000464 7 7 0.000000675 -0.000000403 0.000000511 8 7 -0.000000157 -0.000000157 -0.000000086 9 7 -0.000000609 -0.000002064 -0.000001246 10 6 0.000000964 -0.000000967 0.000000299 11 6 0.000001104 -0.000000011 0.000000348 12 6 0.000000295 -0.000000065 0.000000390 13 6 0.000000165 0.000000483 0.000000094 14 6 -0.000000262 0.000000443 0.000000197 15 6 -0.000000510 0.000000855 -0.000000067 16 6 -0.000000370 0.000000628 -0.000000022 17 6 -0.000000058 0.000000336 0.000000016 18 6 -0.000000134 -0.000000097 -0.000000088 19 6 -0.000000019 -0.000001964 -0.000000582 20 6 -0.000000187 -0.000000517 -0.000000310 21 6 -0.000000060 -0.000000607 -0.000000456 22 6 -0.000000227 -0.000001013 -0.000000472 23 6 -0.000000600 -0.000001226 -0.000000841 24 6 -0.000000499 -0.000001212 -0.000000970 25 6 -0.000000528 -0.000000772 -0.000000546 26 6 -0.000000024 0.000000531 0.000000298 27 6 -0.000000163 0.000000435 0.000000030 28 6 -0.000000148 0.000000571 0.000000164 29 6 -0.000000057 0.000000952 0.000000349 30 6 0.000000166 0.000001116 0.000000472 31 6 0.000000255 0.000000904 0.000000553 32 1 0.000000987 -0.000001100 0.000000200 33 1 0.000000950 0.000000129 0.000000738 34 1 -0.000000132 -0.000000143 -0.000000180 35 1 -0.000000043 0.000000911 0.000000359 36 1 -0.000000021 0.000000254 0.000000065 37 1 0.000000085 -0.000000441 -0.000000153 38 1 -0.000000006 -0.000001193 -0.000000498 39 1 -0.000000645 -0.000001436 -0.000000919 40 1 -0.000000562 -0.000000654 -0.000000577 41 1 -0.000000260 0.000000107 -0.000000145 42 1 -0.000000058 0.000001099 0.000000405 43 1 0.000000266 0.000001401 0.000000711 44 1 0.000000663 0.000000473 0.000000584 45 1 0.000000551 0.000000062 0.000000383 46 1 -0.000000791 0.000000544 -0.000000289 47 1 -0.000000764 0.000001025 -0.000000081 48 1 -0.000000628 0.000001003 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000622 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 0.000000135 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 98 139 DE= 6.28D-11 DEPred=-1.80D-11 R=-3.49D+00 Trust test=-3.49D+00 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00086 0.00307 0.00410 0.00458 0.00552 Eigenvalues --- 0.00884 0.01045 0.01335 0.01572 0.01674 Eigenvalues --- 0.01844 0.01974 0.02124 0.02134 0.02160 Eigenvalues --- 0.02177 0.02192 0.02222 0.02232 0.02237 Eigenvalues --- 0.02242 0.02255 0.02265 0.02273 0.02286 Eigenvalues --- 0.02298 0.02303 0.02315 0.02367 0.02522 Eigenvalues --- 0.02536 0.03022 0.03309 0.03581 0.04405 Eigenvalues --- 0.04820 0.05050 0.05293 0.05531 0.05580 Eigenvalues --- 0.05750 0.05977 0.06737 0.07062 0.07337 Eigenvalues --- 0.08470 0.08538 0.08812 0.09825 0.12977 Eigenvalues --- 0.15119 0.15744 0.15960 0.15968 0.15983 Eigenvalues --- 0.15996 0.16001 0.16003 0.16004 0.16018 Eigenvalues --- 0.16039 0.16140 0.16706 0.17447 0.18306 Eigenvalues --- 0.19475 0.19639 0.21874 0.22017 0.22476 Eigenvalues --- 0.22616 0.23055 0.23314 0.23642 0.23974 Eigenvalues --- 0.24162 0.24624 0.24965 0.25004 0.25028 Eigenvalues --- 0.25325 0.25635 0.25827 0.26503 0.27092 Eigenvalues --- 0.28639 0.29453 0.30108 0.30454 0.32722 Eigenvalues --- 0.33090 0.33792 0.34307 0.34633 0.34720 Eigenvalues --- 0.34835 0.35039 0.35149 0.35267 0.35525 Eigenvalues --- 0.35543 0.35583 0.35602 0.35721 0.35751 Eigenvalues --- 0.35984 0.36077 0.36201 0.36471 0.37384 Eigenvalues --- 0.38814 0.40798 0.41999 0.42743 0.43463 Eigenvalues --- 0.43767 0.44390 0.46005 0.46142 0.46760 Eigenvalues --- 0.47285 0.47385 0.47717 0.47859 0.48443 Eigenvalues --- 0.48775 0.48966 0.51906 0.52007 0.52285 Eigenvalues --- 0.52980 0.54033 0.55888 0.59925 0.63243 Eigenvalues --- 0.67009 0.77735 1.31112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-5.08653791D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.25777 0.74223 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 -0.00000 0.00000 3.24730 R3 2.56430 0.00000 -0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 -0.00000 -0.00000 0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 -0.00000 0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 -0.00000 0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 -0.00000 0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 -0.00000 0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 -0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 -0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 -0.00000 0.00000 -0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 -0.00000 0.00000 2.04823 R37 2.64230 0.00000 -0.00000 0.00000 -0.00000 2.64230 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R40 2.61627 0.00000 -0.00000 0.00000 -0.00000 2.61627 R41 2.04802 0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 -0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 -0.00000 0.00000 -0.00000 1.56249 A2 1.86281 0.00000 0.00000 -0.00000 0.00000 1.86281 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 -0.00000 0.00000 -0.00000 2.11318 A5 2.25997 -0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 -0.00000 -0.00000 0.00000 0.00000 1.79151 A7 1.78797 0.00000 0.00000 -0.00000 0.00000 1.78797 A8 1.96045 0.00000 -0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 -0.00000 -0.00000 0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 -0.00000 0.00000 2.12462 A11 2.15215 -0.00000 -0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 -0.00000 -0.00000 0.00000 0.00000 1.92917 A13 2.14576 -0.00000 -0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.89735 -0.00000 -0.00000 0.00000 -0.00000 1.89735 A17 1.85714 -0.00000 -0.00000 -0.00000 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A73 2.07462 -0.00000 -0.00000 0.00000 -0.00000 2.07462 A74 2.14053 0.00000 -0.00000 -0.00000 -0.00000 2.14053 A75 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 A76 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A77 2.12217 -0.00000 -0.00000 -0.00000 -0.00000 2.12217 A78 2.07931 -0.00000 0.00000 0.00000 0.00000 2.07931 A79 2.12245 -0.00000 -0.00000 -0.00000 -0.00000 2.12245 A80 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A81 2.07799 0.00000 0.00000 -0.00000 0.00000 2.07799 A82 2.05365 -0.00000 -0.00000 0.00000 0.00000 2.05365 A83 2.15154 -0.00000 -0.00000 -0.00000 -0.00000 2.15154 A84 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14188 0.00000 0.00000 -0.00000 0.00000 3.14188 D1 0.00035 0.00000 -0.00000 -0.00000 -0.00000 0.00035 D2 3.11345 0.00000 0.00000 0.00000 0.00000 3.11345 D3 0.00683 -0.00000 -0.00000 0.00000 -0.00000 0.00683 D4 -3.11453 -0.00000 0.00000 0.00000 0.00000 -3.11453 D5 1.27071 -0.00000 0.00001 0.00000 0.00001 1.27072 D6 -0.83676 0.00000 0.00001 0.00000 0.00001 -0.83675 D7 -2.93556 -0.00000 0.00001 0.00000 0.00001 -2.93556 D8 0.00095 0.00000 -0.00000 -0.00000 -0.00000 0.00095 D9 3.11821 0.00000 0.00000 -0.00000 0.00000 3.11821 D10 -0.00151 -0.00000 -0.00000 0.00000 -0.00000 -0.00151 D11 -3.13405 0.00000 0.00000 0.00000 0.00000 -3.13405 D12 -3.11609 -0.00000 -0.00000 0.00000 -0.00000 -3.11609 D13 0.03455 -0.00000 -0.00000 -0.00000 -0.00000 0.03455 D14 -1.55948 -0.00000 0.00000 -0.00000 -0.00000 -1.55948 D15 2.58135 -0.00000 0.00000 -0.00000 -0.00000 2.58135 D16 0.54171 0.00000 0.00000 -0.00000 -0.00000 0.54171 D17 1.55237 -0.00000 0.00000 -0.00000 0.00000 1.55237 D18 -0.58999 -0.00000 0.00000 -0.00000 0.00000 -0.58998 D19 -2.62963 0.00000 0.00000 -0.00000 0.00000 -2.62963 D20 -0.00012 0.00000 0.00000 -0.00000 0.00000 -0.00012 D21 3.13439 -0.00000 -0.00000 0.00000 0.00000 3.13439 D22 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D23 -3.13513 0.00000 -0.00000 0.00000 -0.00000 -3.13513 D24 0.00133 0.00000 0.00000 -0.00000 0.00000 0.00133 D25 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00743 -0.00000 0.00000 0.00000 0.00000 -0.00743 D27 -3.12024 -0.00000 -0.00000 -0.00000 -0.00000 -3.12024 D28 0.01302 -0.00000 -0.00000 -0.00000 -0.00000 0.01302 D29 -3.14060 -0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D30 0.92682 0.00000 0.00000 -0.00000 0.00000 0.92682 D31 3.04193 0.00000 0.00000 -0.00000 0.00000 3.04194 D32 -1.12267 0.00000 0.00000 -0.00000 0.00000 -1.12267 D33 3.05262 0.00000 0.00000 -0.00000 0.00000 3.05262 D34 -1.11545 0.00000 0.00000 -0.00000 0.00000 -1.11545 D35 1.00313 0.00000 0.00000 -0.00000 0.00000 1.00313 D36 -1.14027 -0.00000 0.00001 -0.00000 0.00000 -1.14027 D37 0.97484 -0.00000 0.00000 -0.00000 0.00000 0.97485 D38 3.09342 -0.00000 0.00001 -0.00000 0.00000 3.09343 D39 -1.05503 -0.00000 0.00000 -0.00000 0.00000 -1.05502 D40 1.07485 0.00000 0.00000 -0.00000 0.00000 1.07486 D41 3.14029 -0.00000 0.00000 -0.00000 0.00000 3.14029 D42 3.11865 -0.00000 0.00000 -0.00000 0.00000 3.11866 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-0.01029 0.00000 -0.00000 -0.00000 -0.00000 -0.01029 D80 3.11372 -0.00000 -0.00000 -0.00000 -0.00000 3.11372 D81 -3.13282 0.00000 0.00000 0.00000 0.00000 -3.13282 D82 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D83 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D84 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D85 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D86 3.13915 -0.00000 -0.00000 0.00000 0.00000 3.13915 D87 -3.11764 -0.00000 0.00000 -0.00000 -0.00000 -3.11764 D88 0.01493 0.00000 0.00000 0.00000 0.00000 0.01493 D89 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D90 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13218 0.00000 0.00000 -0.00000 0.00000 -3.13218 D93 3.14152 0.00000 -0.00000 -0.00000 -0.00000 3.14152 D94 0.00332 0.00000 0.00000 -0.00000 0.00000 0.00332 D95 -0.00355 0.00000 -0.00000 -0.00000 -0.00000 -0.00355 D96 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D97 -0.00028 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00023 D116 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D117 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D120 0.00061 0.00000 0.00000 -0.00000 0.00000 0.00061 D121 3.13817 0.00000 -0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 -0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.577086D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978045 7.926439 6.673597 2 9 0 -1.989420 10.819152 2.821699 3 9 0 2.367587 9.376293 -0.054883 4 8 0 1.084487 8.418452 4.469842 5 7 0 1.125858 11.197421 5.089304 6 7 0 2.143085 10.918435 5.935862 7 7 0 2.702407 12.622726 4.566925 8 7 0 -0.492321 7.381525 6.489976 9 7 0 3.769262 4.254691 11.990168 10 6 0 3.060267 11.796395 5.583939 11 6 0 1.480533 12.212803 4.284064 12 6 0 -0.101841 10.427950 5.115857 13 6 0 -0.055091 9.191361 4.179647 14 6 0 -1.351166 8.339214 4.373843 15 6 0 -1.368861 7.117861 3.443966 16 6 0 -1.478309 7.879556 5.803320 17 6 0 -2.193836 7.228716 8.034145 18 6 0 -0.874519 7.012772 7.765490 19 6 0 2.985375 4.722517 11.278667 20 6 0 0.121032 6.429868 8.682281 21 6 0 -0.114471 6.371387 10.060188 22 6 0 0.818203 5.810069 10.914169 23 6 0 2.013888 5.301884 10.397284 24 6 0 2.264429 5.361938 9.023814 25 6 0 1.322507 5.922433 8.178010 26 6 0 0.069757 9.649393 2.729937 27 6 0 1.178930 9.295025 1.966157 28 6 0 1.283347 9.734478 0.658324 29 6 0 0.320498 10.524931 0.057866 30 6 0 -0.791305 10.885708 0.808371 31 6 0 -0.893042 10.445732 2.114679 32 1 0 4.018717 11.847758 6.081354 33 1 0 0.825697 12.618022 3.526306 34 1 0 0.912958 7.973633 5.322940 35 1 0 -2.207701 8.974687 4.140628 36 1 0 -2.744100 7.002938 8.934759 37 1 0 -1.027567 6.782158 10.475291 38 1 0 0.628858 5.770838 11.980417 39 1 0 3.191718 4.967766 8.624676 40 1 0 1.511291 5.963640 7.112567 41 1 0 1.953991 8.677633 2.398870 42 1 0 0.440844 10.847474 -0.969073 43 1 0 -1.579815 11.502636 0.394558 44 1 0 -0.929728 11.081079 4.841284 45 1 0 -0.240092 10.104676 6.146834 46 1 0 -0.486683 6.499194 3.616882 47 1 0 -2.259799 6.513961 3.627449 48 1 0 -1.377175 7.427789 2.397710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917549 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647879 4.234222 4.799681 0.000000 5 N 5.481910 3.871703 5.596522 2.847475 0.000000 6 N 5.976810 5.175467 6.190123 3.085410 1.352495 7 N 7.665554 5.320896 5.657963 4.505886 2.188579 8 N 2.551367 5.245459 7.415750 2.764504 4.375094 9 N 9.342045 12.661571 13.163539 9.005567 10.139577 10 C 7.254318 5.838177 6.175193 4.068835 2.084555 11 C 6.630362 4.015140 5.259193 3.819485 1.343580 12 C 4.117847 2.996524 5.825857 2.421320 1.449150 13 C 4.045180 2.869730 4.882091 1.407210 2.499279 14 C 2.847102 2.994430 5.875225 2.438832 3.849270 15 C 3.697809 3.804191 5.594954 2.960215 5.057033 16 C 1.734586 4.218118 7.165869 2.938791 4.277819 17 C 1.718397 6.332662 9.531581 4.986695 5.953409 18 C 2.540047 6.338186 8.789524 4.083496 5.354883 19 C 8.187439 11.551530 12.267382 7.977055 9.148246 20 C 3.984823 7.620121 9.490336 4.756823 6.053820 21 C 4.699706 8.700216 10.839960 6.072886 7.038374 22 C 6.072311 9.922788 11.637811 6.957293 7.940231 23 C 6.758219 10.190986 11.223801 6.761017 7.982518 24 C 6.291559 9.292074 9.927156 5.610098 7.129486 25 C 4.977353 7.977266 8.988986 4.476301 6.115903 26 C 5.273531 2.370014 3.620750 2.360542 3.013031 27 C 6.427555 3.618475 2.346085 2.654380 3.657318 28 C 7.590256 4.070346 1.346305 4.037219 4.668897 29 C 7.835844 3.614009 2.350033 4.948380 5.139671 30 C 6.923871 2.343800 3.605848 4.797116 4.700965 31 C 5.610509 1.356969 4.059853 3.683378 3.672790 32 H 8.042523 6.912387 6.818194 4.792371 3.126617 33 H 6.810642 3.414277 5.070616 4.312031 2.133346 34 H 4.119031 4.772524 5.744943 0.977273 3.239247 35 H 2.847488 2.277997 6.220680 3.355038 4.117420 36 H 2.453658 7.245863 10.610176 6.049565 6.881700 37 H 4.423417 8.706316 11.364029 6.572948 7.289762 38 H 6.768951 10.780675 12.683490 7.976603 8.785343 39 H 7.115225 9.734343 9.769803 5.797439 7.454880 40 H 4.919290 7.364952 7.984472 3.632115 5.624466 41 H 6.569822 4.507258 2.584588 2.261003 3.778039 42 H 8.867450 4.502992 2.590841 5.991345 6.107016 43 H 7.360066 2.554592 4.506142 5.763561 5.427197 44 H 4.183865 2.295708 6.144187 3.359258 2.073761 45 H 3.538161 3.824545 6.766966 2.722161 2.044084 46 H 4.193736 4.642475 5.468676 2.622912 5.180894 47 H 3.433656 4.388281 6.570024 3.939665 5.961082 48 H 4.592891 3.472168 4.882123 3.366738 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445462 6.432309 0.000000 9 N 9.149020 11.236847 7.628256 0.000000 10 C 1.317531 1.358383 5.738715 9.920673 0.000000 11 C 2.200636 1.319478 5.665637 11.311670 2.087733 12 C 2.439810 3.603078 3.364726 10.017521 3.477164 13 C 3.301371 4.419054 2.967204 10.000032 4.296940 14 C 4.615416 5.900610 2.476450 10.045423 5.733862 15 C 5.743489 6.938285 3.180569 10.374759 6.788618 16 C 4.729360 6.442416 1.300655 8.885591 5.999035 17 C 6.068418 8.067847 2.302816 7.749418 7.380569 18 C 5.263808 7.382195 1.381662 6.857085 6.566944 19 C 8.224623 10.370191 6.488163 1.157399 9.081590 20 C 5.637265 7.870905 2.467399 5.383595 6.858458 21 C 6.540815 8.785782 3.729553 4.825827 7.716636 22 C 7.254947 9.500001 4.874467 3.505100 8.323118 23 C 7.174024 9.384128 5.086555 2.591376 8.151188 24 C 6.358052 8.530810 4.254261 3.505678 7.339504 25 C 5.537202 7.735501 2.876110 4.827062 6.652250 26 C 4.023320 4.375623 4.426856 11.337594 4.658121 27 C 4.395862 4.489830 5.188400 11.515015 4.783788 28 C 5.476615 5.062892 6.534336 12.830376 5.627667 29 C 6.166644 5.514150 7.205117 13.913652 6.297653 30 C 5.907865 5.417563 6.682015 13.776856 6.202420 31 C 4.903361 4.866217 5.356600 12.553539 5.430350 32 H 2.098287 2.150987 6.361106 9.624499 1.081058 33 H 3.229561 2.145914 6.159659 12.257522 3.146780 34 H 3.249729 5.038626 1.920254 8.151131 4.392330 35 H 5.092185 6.131808 3.316644 10.936989 6.147899 36 H 6.943275 8.962389 3.345265 7.701446 8.239897 37 H 6.911456 9.106795 4.065521 5.629610 8.110380 38 H 8.082529 10.305718 5.830634 3.487253 9.117785 39 H 6.613608 8.677740 4.894417 3.488348 7.476197 40 H 5.131646 7.227896 2.532287 5.640030 6.225517 41 H 4.191331 4.563371 4.939786 10.716838 4.592950 42 H 7.112017 6.238066 8.277742 14.915934 7.120660 43 H 6.701292 6.082817 7.437763 14.683443 6.967520 44 H 3.265996 3.955294 4.073844 10.944708 4.121077 45 H 2.527101 4.182701 2.756250 9.189222 3.751150 46 H 5.641191 6.969256 3.005530 9.657266 6.671619 47 H 6.641803 7.926104 3.474293 10.554097 7.748230 48 H 6.090595 6.952399 4.187093 11.338854 6.994831 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390893 1.551717 0.000000 14 C 4.799091 2.544447 1.563227 0.000000 15 C 5.897733 3.918833 2.562542 1.535151 0.000000 16 C 5.462593 2.976841 2.526400 1.506936 2.481674 17 C 7.239145 4.809152 4.825284 3.916773 4.665042 18 C 6.686324 4.391017 4.275043 3.672862 4.350976 19 C 10.358253 8.947798 8.922505 8.919792 9.277908 20 C 7.391543 5.362249 5.284940 4.937166 5.489359 21 C 8.368380 6.395488 6.522005 6.142986 6.775331 22 C 9.240778 7.469386 7.586143 7.340204 7.892876 23 C 9.242117 7.658089 7.620218 7.538621 7.942883 24 C 8.367441 6.821718 6.596258 6.599919 6.886128 25 C 7.399766 5.630740 5.345145 5.240329 5.575274 26 C 3.313106 2.515593 1.525463 2.537325 2.998019 27 C 3.738595 3.583923 2.536354 3.621037 3.662677 28 C 4.396245 4.719031 3.806062 4.763665 4.651956 29 C 4.696312 5.076519 4.348396 5.118542 5.091929 30 C 4.359229 4.386267 3.844258 4.417088 4.634286 31 C 3.669146 3.103769 2.557283 3.122677 3.614987 32 H 3.131435 4.463971 5.221958 6.637855 7.638962 33 H 1.080375 2.860666 3.597866 4.874961 5.922384 34 H 4.401360 2.663902 1.930570 2.482074 3.077269 35 H 4.910095 2.738191 2.163839 1.091726 2.153322 36 H 8.162057 5.770291 5.884816 4.952560 5.661563 37 H 8.608934 6.547694 6.810661 6.305299 7.047602 38 H 10.072642 8.327352 8.545161 8.269040 8.869969 39 H 8.617402 7.278252 6.938214 7.076301 7.229214 40 H 6.859549 5.149671 4.633979 4.619266 4.804803 41 H 4.034297 3.830414 2.733403 3.865114 3.816603 42 H 5.526349 6.123470 5.431204 6.168421 6.054747 43 H 4.999832 5.062610 4.689741 5.088637 5.345058 44 H 2.720414 1.089663 2.184899 2.813171 4.225214 45 H 3.297675 1.089281 2.176740 2.737670 4.183382 46 H 6.079507 4.222576 2.784015 2.169331 1.091277 47 H 6.848214 4.710781 3.511999 2.171237 1.091848 48 H 5.883977 4.244498 2.834324 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717579 3.027148 2.500937 3.716518 1.399110 22 C 5.973066 4.402213 3.771734 2.451992 2.418991 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933603 3.763193 2.452139 2.418940 25 C 4.161015 3.753897 2.487154 3.717392 1.398328 26 C 3.869692 6.254451 5.761964 10.288621 6.767450 27 C 4.877324 7.243318 6.561828 10.530618 7.377981 28 C 6.126864 8.530673 7.910492 11.866269 8.755303 29 C 6.576014 8.989323 8.553993 12.910304 9.549339 30 C 5.870131 8.219032 7.962918 12.723024 9.093148 31 C 4.531431 6.861583 6.611900 11.479372 7.764593 32 H 6.785368 7.984031 7.082172 8.879691 7.163121 33 H 5.739886 7.647405 7.230507 11.273965 8.085412 34 H 2.440855 4.190192 3.175592 7.094742 3.780944 35 H 2.120347 4.267093 4.331987 9.797989 5.703132 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820245 2.742041 2.723899 4.581619 2.158302 38 H 6.858817 5.066170 4.644152 2.672938 3.401456 39 H 6.184474 5.870674 4.631904 2.673274 3.401496 40 H 3.784517 4.022150 2.686833 4.590175 2.148067 41 H 4.899784 7.145639 6.290695 9.775351 6.920509 42 H 7.639175 10.054595 9.629523 13.928276 10.619142 43 H 6.510893 8.775346 8.659501 13.611569 9.864696 44 H 3.387655 5.160720 5.010504 9.858968 6.123000 45 H 2.569503 3.956034 3.547170 8.105984 4.479188 46 H 2.769338 4.791533 4.198229 8.597367 5.102195 47 H 2.685143 4.464773 4.392175 9.447871 5.588091 48 H 3.436932 5.698769 5.407215 10.257765 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031926 9.070955 9.026000 7.925386 6.718713 27 C 8.702521 9.609472 9.366228 8.152177 7.069802 28 C 10.082625 10.990892 10.725154 9.490156 8.430830 29 C 10.839168 11.846389 11.706893 10.527278 9.387425 30 C 10.316652 11.422775 11.445324 10.360649 9.133120 31 C 8.963122 10.092014 10.174033 9.140608 7.882440 32 H 7.931267 8.369771 8.092901 7.334947 6.839224 33 H 9.088232 10.046332 10.106829 9.216468 8.167991 34 H 5.105323 5.995985 5.839457 4.726933 3.539291 35 H 6.797056 8.065467 8.393869 7.543037 6.170824 36 H 2.929231 4.246292 5.260324 5.271259 4.275213 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263963 9.056669 8.681814 7.414856 6.433378 42 H 11.915886 12.912370 12.744493 11.544451 10.426048 43 H 11.040895 12.199099 12.305224 11.267229 10.007210 44 H 7.076920 8.229140 8.540088 7.772050 6.543541 45 H 5.409951 6.503162 6.798055 6.086312 4.904951 46 H 6.455313 7.445000 7.325316 6.172268 4.940619 47 H 6.782544 7.941401 8.097172 7.135584 5.821549 48 H 7.837345 8.942414 8.944941 7.838002 6.554864 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626641 5.613883 6.430977 7.190904 7.201820 33 H 3.165186 3.687973 4.092627 4.082442 3.605937 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762624 4.037351 4.989102 5.046186 4.094156 36 H 7.308990 8.318968 9.601095 10.029727 9.215611 37 H 8.331606 9.142673 10.508537 11.151159 10.504488 38 H 10.046251 10.630516 12.013683 12.839147 12.369049 39 H 8.149369 8.192213 9.477668 10.607366 10.582114 40 H 5.905103 6.139554 7.478531 8.484820 8.322956 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739796 3.987829 4.920182 4.975284 4.040014 45 H 3.460993 4.488565 5.708035 6.129144 5.423379 46 H 3.319646 3.649086 4.727910 5.433663 5.217474 47 H 4.007904 4.724306 5.633943 5.957158 5.405169 48 H 2.671986 3.194758 3.927423 4.236655 3.850512 31 32 33 34 35 31 C 0.000000 32 H 6.467269 0.000000 33 H 3.108954 4.161364 0.000000 34 H 4.434619 5.022925 4.980547 0.000000 35 H 2.827856 7.126656 4.780458 3.484033 0.000000 36 H 7.860835 8.794879 8.574612 5.230828 5.211450 37 H 9.129057 8.392375 9.261764 5.633114 6.806456 38 H 11.022867 9.122447 10.880931 7.018192 8.931574 39 H 9.437872 7.381510 9.493041 5.012928 8.081820 40 H 7.130837 6.478691 7.590263 2.756962 5.632914 41 H 3.363411 5.279534 4.250979 3.182695 4.521243 42 H 3.383811 7.969333 4.846792 6.933345 6.052368 43 H 2.132492 7.987635 4.103464 6.554138 4.562653 44 H 2.799890 5.158748 2.678223 3.644682 2.561448 45 H 4.098894 4.602181 3.784174 2.559233 3.028733 46 H 4.242276 7.414809 6.258642 2.653978 3.060111 47 H 4.428919 8.595976 6.840327 3.882232 2.514208 48 H 3.069604 7.888029 5.750207 3.754947 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316995 0.000000 38 H 4.708604 2.455996 0.000000 39 H 6.282675 4.951682 4.298159 0.000000 40 H 4.744352 4.292281 4.950942 2.470238 0.000000 41 H 8.221587 8.815388 10.100073 7.352260 5.457167 42 H 11.090997 12.233417 13.910315 11.583535 9.503189 43 H 9.723059 11.144912 13.113500 11.541529 9.239429 44 H 6.056378 7.087476 9.032999 8.286915 6.107821 45 H 4.864500 5.513146 7.319011 6.656190 4.598713 46 H 5.799095 6.885520 8.468982 6.399524 4.061838 47 H 5.351746 6.962993 8.869535 7.555265 5.164302 48 H 6.691935 8.110880 9.929649 8.105652 5.719864 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478591 5.974386 4.513723 0.000000 45 H 4.571399 7.186902 6.069418 1.770147 0.000000 46 H 3.490850 6.387396 6.050847 4.763310 4.411459 47 H 4.893558 6.870285 5.983381 4.909282 4.829054 48 H 3.557917 5.131731 4.545114 4.417894 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299191 0.0724515 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4531641182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000012 0.000011 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1860. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3106 1486. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000126 0.000000668 0.000000273 2 9 0.000000359 0.000001114 0.000000655 3 9 -0.000000353 0.000000404 -0.000000071 4 8 -0.000000112 -0.000000027 -0.000000137 5 7 0.000000710 -0.000000224 0.000000544 6 7 0.000000631 -0.000000619 0.000000114 7 7 0.000001141 -0.000000504 0.000000499 8 7 -0.000000251 0.000000106 -0.000000117 9 7 -0.000000480 -0.000002081 -0.000001120 10 6 0.000000898 -0.000000683 0.000000258 11 6 0.000000781 -0.000000204 0.000000503 12 6 0.000000607 0.000000352 0.000000396 13 6 -0.000000006 0.000000259 0.000000222 14 6 -0.000000123 0.000000766 0.000000102 15 6 -0.000000659 0.000000790 -0.000000078 16 6 0.000000003 0.000000340 0.000000158 17 6 -0.000000052 0.000000211 0.000000057 18 6 -0.000000173 -0.000000060 -0.000000166 19 6 -0.000000389 -0.000001780 -0.000000925 20 6 -0.000000254 -0.000000510 -0.000000367 21 6 -0.000000111 -0.000000710 -0.000000321 22 6 -0.000000262 -0.000001070 -0.000000505 23 6 -0.000000332 -0.000001335 -0.000000774 24 6 -0.000000483 -0.000001131 -0.000000820 25 6 -0.000000423 -0.000000724 -0.000000564 26 6 0.000000067 0.000000559 0.000000199 27 6 -0.000000163 0.000000361 0.000000057 28 6 -0.000000197 0.000000597 0.000000076 29 6 -0.000000015 0.000000954 0.000000366 30 6 0.000000150 0.000001132 0.000000551 31 6 0.000000131 0.000000936 0.000000424 32 1 0.000000988 -0.000001139 0.000000205 33 1 0.000000917 0.000000238 0.000000643 34 1 -0.000000184 -0.000000134 -0.000000152 35 1 -0.000000004 0.000000938 0.000000353 36 1 -0.000000061 0.000000233 0.000000061 37 1 0.000000062 -0.000000534 -0.000000156 38 1 -0.000000066 -0.000001246 -0.000000507 39 1 -0.000000619 -0.000001324 -0.000000929 40 1 -0.000000509 -0.000000609 -0.000000560 41 1 -0.000000293 0.000000087 -0.000000137 42 1 -0.000000042 0.000001103 0.000000396 43 1 0.000000279 0.000001426 0.000000739 44 1 0.000000636 0.000000436 0.000000594 45 1 0.000000479 0.000000029 0.000000314 46 1 -0.000000734 0.000000558 -0.000000256 47 1 -0.000000735 0.000001046 -0.000000075 48 1 -0.000000629 0.000001010 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 RMS 0.000000614 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 0.000000045 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 98 140 DE= -5.50D-11 DEPred=-7.58D-11 R= 7.26D-01 Trust test= 7.26D-01 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00285 0.00303 0.00453 0.00533 0.00638 Eigenvalues --- 0.00880 0.01053 0.01335 0.01620 0.01671 Eigenvalues --- 0.01846 0.01972 0.02125 0.02134 0.02165 Eigenvalues --- 0.02178 0.02193 0.02223 0.02232 0.02238 Eigenvalues --- 0.02243 0.02252 0.02265 0.02274 0.02287 Eigenvalues --- 0.02296 0.02312 0.02328 0.02380 0.02523 Eigenvalues --- 0.02548 0.02964 0.03275 0.03581 0.04421 Eigenvalues --- 0.04820 0.05123 0.05275 0.05529 0.05582 Eigenvalues --- 0.05749 0.05998 0.06737 0.07057 0.07455 Eigenvalues --- 0.08470 0.08537 0.08715 0.09786 0.12969 Eigenvalues --- 0.15119 0.15739 0.15944 0.15961 0.15983 Eigenvalues --- 0.15996 0.16001 0.16003 0.16004 0.16017 Eigenvalues --- 0.16038 0.16140 0.16683 0.17400 0.18104 Eigenvalues --- 0.19377 0.19674 0.21842 0.22016 0.22251 Eigenvalues --- 0.22710 0.23075 0.23325 0.23622 0.23943 Eigenvalues --- 0.24136 0.24627 0.24966 0.25001 0.25027 Eigenvalues --- 0.25317 0.25686 0.25824 0.26391 0.27046 Eigenvalues --- 0.28653 0.29455 0.30108 0.30461 0.32494 Eigenvalues --- 0.33089 0.33792 0.34298 0.34634 0.34719 Eigenvalues --- 0.34835 0.35031 0.35114 0.35268 0.35525 Eigenvalues --- 0.35542 0.35582 0.35602 0.35693 0.35750 Eigenvalues --- 0.35982 0.36075 0.36199 0.36451 0.37323 Eigenvalues --- 0.38651 0.40787 0.42011 0.42740 0.43424 Eigenvalues --- 0.43726 0.44381 0.45999 0.46142 0.46760 Eigenvalues --- 0.47282 0.47380 0.47677 0.47853 0.48436 Eigenvalues --- 0.48754 0.48964 0.51685 0.52023 0.52183 Eigenvalues --- 0.52956 0.53995 0.55801 0.59871 0.63063 Eigenvalues --- 0.66971 0.70819 1.31077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-4.68392812D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.75919 0.24081 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 -0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 -0.00000 0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 -0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 -0.00000 -0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 -0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 -0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 -0.00000 0.00000 0.00000 2.70982 R33 2.64393 0.00000 0.00000 -0.00000 0.00000 2.64393 R34 2.64246 0.00000 0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 -0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 -0.00000 -0.00000 0.00000 -0.00000 1.86281 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 0.00000 0.00000 -0.00000 0.00000 2.11318 A5 2.25997 -0.00000 -0.00000 -0.00000 -0.00000 2.25997 A6 1.79151 0.00000 -0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 -0.00000 -0.00000 0.00000 0.00000 1.78797 A8 1.96045 -0.00000 0.00000 -0.00000 0.00000 1.96045 A9 2.00639 -0.00000 0.00000 -0.00000 0.00000 2.00639 A10 2.12462 -0.00000 -0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 -0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 -0.00000 -0.00000 0.00000 -0.00000 2.20821 A15 1.96770 -0.00000 -0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 0.00000 -0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 -0.00000 -0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 0.00000 0.00000 0.00000 1.91525 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86985 0.00000 -0.00000 -0.00000 -0.00000 1.86985 A24 1.91185 0.00000 -0.00000 0.00000 0.00000 1.91185 A25 1.91406 -0.00000 -0.00000 -0.00000 -0.00000 1.91406 A26 1.92793 -0.00000 -0.00000 0.00000 0.00000 1.92793 A27 1.94766 -0.00000 0.00000 0.00000 0.00000 1.94766 A28 1.93272 0.00000 0.00000 -0.00000 0.00000 1.93272 A29 1.88246 0.00000 -0.00000 0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 -0.00000 -0.00000 1.90809 A31 1.90145 0.00000 -0.00000 0.00000 0.00000 1.90145 A32 1.89020 -0.00000 -0.00000 0.00000 -0.00000 1.89020 A33 1.92382 -0.00000 -0.00000 -0.00000 -0.00000 1.92382 A34 1.92587 -0.00000 0.00000 0.00000 0.00000 1.92587 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 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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=-5.477229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978048 7.926432 6.673595 2 9 0 -1.989420 10.819155 2.821701 3 9 0 2.367584 9.376292 -0.054885 4 8 0 1.084485 8.418450 4.469840 5 7 0 1.125862 11.197418 5.089305 6 7 0 2.143087 10.918428 5.935863 7 7 0 2.702413 12.622719 4.566927 8 7 0 -0.492321 7.381526 6.489976 9 7 0 3.769265 4.254702 11.990171 10 6 0 3.060271 11.796386 5.583941 11 6 0 1.480539 12.212799 4.284065 12 6 0 -0.101839 10.427949 5.115857 13 6 0 -0.055092 9.191361 4.179646 14 6 0 -1.351168 8.339216 4.373843 15 6 0 -1.368866 7.117863 3.443965 16 6 0 -1.478310 7.879555 5.803319 17 6 0 -2.193838 7.228710 8.034143 18 6 0 -0.874520 7.012770 7.765489 19 6 0 2.985378 4.722526 11.278669 20 6 0 0.121031 6.429868 8.682281 21 6 0 -0.114474 6.371382 10.060187 22 6 0 0.818200 5.810066 10.914168 23 6 0 2.013890 5.301890 10.397285 24 6 0 2.264434 5.361950 9.023816 25 6 0 1.322511 5.922442 8.178011 26 6 0 0.069756 9.649393 2.729937 27 6 0 1.178928 9.295023 1.966156 28 6 0 1.283345 9.734477 0.658323 29 6 0 0.320497 10.524932 0.057866 30 6 0 -0.791306 10.885711 0.808372 31 6 0 -0.893042 10.445734 2.114680 32 1 0 4.018721 11.847748 6.081356 33 1 0 0.825704 12.618018 3.526307 34 1 0 0.912957 7.973632 5.322938 35 1 0 -2.207702 8.974690 4.140630 36 1 0 -2.744102 7.002928 8.934756 37 1 0 -1.027574 6.782146 10.475288 38 1 0 0.628853 5.770831 11.980416 39 1 0 3.191726 4.967785 8.624679 40 1 0 1.511297 5.963653 7.112569 41 1 0 1.953988 8.677630 2.398868 42 1 0 0.440843 10.847476 -0.969073 43 1 0 -1.579815 11.502640 0.394560 44 1 0 -0.929725 11.081080 4.841284 45 1 0 -0.240091 10.104675 6.146834 46 1 0 -0.486688 6.499195 3.616878 47 1 0 -2.259804 6.513964 3.627448 48 1 0 -1.377181 7.427793 2.397709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917552 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647880 4.234222 4.799681 0.000000 5 N 5.481915 3.871704 5.596523 2.847474 0.000000 6 N 5.976815 5.175468 6.190124 3.085409 1.352495 7 N 7.665559 5.320897 5.657962 4.505884 2.188579 8 N 2.551367 5.245459 7.415750 2.764503 4.375091 9 N 9.342045 12.661569 13.163539 9.005566 10.139568 10 C 7.254322 5.838179 6.175194 4.068833 2.084555 11 C 6.630368 4.015142 5.259192 3.819483 1.343580 12 C 4.117853 2.996524 5.825857 2.421320 1.449150 13 C 4.045182 2.869730 4.882091 1.407210 2.499279 14 C 2.847102 2.994430 5.875225 2.438832 3.849270 15 C 3.697805 3.804190 5.594954 2.960216 5.057032 16 C 1.734587 4.218119 7.165869 2.938791 4.277820 17 C 1.718397 6.332664 9.531582 4.986696 5.953412 18 C 2.540047 6.338187 8.789524 4.083496 5.354882 19 C 8.187439 11.551528 12.267382 7.977054 9.148237 20 C 3.984823 7.620121 9.490336 4.756822 6.053816 21 C 4.699706 8.700217 10.839962 6.072888 7.038375 22 C 6.072311 9.922788 11.637813 6.957294 7.940229 23 C 6.758219 10.190985 11.223801 6.761016 7.982511 24 C 6.291559 9.292071 9.927154 5.610095 7.129474 25 C 4.977353 7.977264 8.988984 4.476298 6.115892 26 C 5.273533 2.370014 3.620750 2.360542 3.013031 27 C 6.427556 3.618475 2.346085 2.654380 3.657319 28 C 7.590257 4.070346 1.346305 4.037219 4.668897 29 C 7.835845 3.614009 2.350033 4.948380 5.139672 30 C 6.923873 2.343800 3.605848 4.797116 4.700966 31 C 5.610511 1.356969 4.059853 3.683378 3.672791 32 H 8.042527 6.912388 6.818196 4.792369 3.126616 33 H 6.810648 3.414279 5.070614 4.312030 2.133346 34 H 4.119032 4.772524 5.744944 0.977273 3.239245 35 H 2.847489 2.277997 6.220680 3.355038 4.117420 36 H 2.453658 7.245866 10.610176 6.049567 6.881704 37 H 4.423416 8.706319 11.364032 6.572951 7.289768 38 H 6.768951 10.780676 12.683493 7.976605 8.785344 39 H 7.115226 9.734339 9.769799 5.797434 7.454864 40 H 4.919290 7.364948 7.984468 3.632108 5.624451 41 H 6.569822 4.507258 2.584588 2.261003 3.778038 42 H 8.867451 4.502992 2.590841 5.991345 6.107017 43 H 7.360068 2.554592 4.506142 5.763561 5.427198 44 H 4.183873 2.295708 6.144186 3.359258 2.073761 45 H 3.538167 3.824545 6.766966 2.722162 2.044084 46 H 4.193733 4.642473 5.468674 2.622912 5.180893 47 H 3.433650 4.388280 6.570024 3.939665 5.961082 48 H 4.592888 3.472166 4.882123 3.366739 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445458 6.432305 0.000000 9 N 9.149008 11.236834 7.628256 0.000000 10 C 1.317531 1.358383 5.738711 9.920658 0.000000 11 C 2.200636 1.319478 5.665634 11.311659 2.087733 12 C 2.439810 3.603078 3.364724 10.017516 3.477164 13 C 3.301370 4.419054 2.967203 10.000030 4.296939 14 C 4.615415 5.900610 2.476450 10.045424 5.733861 15 C 5.743489 6.938285 3.180571 10.374764 6.788618 16 C 4.729359 6.442416 1.300655 8.885591 5.999035 17 C 6.068420 8.067850 2.302816 7.749419 7.380571 18 C 5.263806 7.382193 1.381662 6.857085 6.566942 19 C 8.224612 10.370179 6.488163 1.157399 9.081577 20 C 5.637260 7.870901 2.467399 5.383595 6.858452 21 C 6.540815 8.785782 3.729553 4.825827 7.716635 22 C 7.254944 9.499998 4.874467 3.505100 8.323115 23 C 7.174014 9.384118 5.086555 2.591377 8.151177 24 C 6.358037 8.530794 4.254261 3.505678 7.339487 25 C 5.537188 7.735488 2.876109 4.827062 6.652235 26 C 4.023321 4.375623 4.426855 11.337592 4.658122 27 C 4.395863 4.489830 5.188400 11.515015 4.783789 28 C 5.476616 5.062892 6.534336 12.830375 5.627668 29 C 6.166645 5.514151 7.205117 13.913651 6.297655 30 C 5.907867 5.417564 6.682015 13.776854 6.202421 31 C 4.903362 4.866218 5.356599 12.553537 5.430352 32 H 2.098287 2.150987 6.361101 9.624482 1.081058 33 H 3.229561 2.145914 6.159657 12.257512 3.146781 34 H 3.249726 5.038622 1.920254 8.151130 4.392327 35 H 5.092184 6.131808 3.316644 10.936988 6.147898 36 H 6.943279 8.962394 3.345266 7.701446 8.239900 37 H 6.911462 9.106801 4.065521 5.629610 8.110386 38 H 8.082530 10.305719 5.830635 3.487253 9.117785 39 H 6.613587 8.677719 4.894416 3.488349 7.476174 40 H 5.131627 7.227877 2.532286 5.640030 6.225496 41 H 4.191332 4.563370 4.939785 10.716838 4.592950 42 H 7.112018 6.238067 8.277742 14.915933 7.120662 43 H 6.701293 6.082819 7.437763 14.683442 6.967521 44 H 3.265996 3.955294 4.073844 10.944703 4.121077 45 H 2.527102 4.182701 2.756248 9.189217 3.751151 46 H 5.641190 6.969254 3.005534 9.657273 6.671618 47 H 6.641802 7.926103 3.474295 10.554102 7.748229 48 H 6.090595 6.952399 4.187096 11.338860 6.994831 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390892 1.551717 0.000000 14 C 4.799090 2.544447 1.563226 0.000000 15 C 5.897732 3.918833 2.562542 1.535151 0.000000 16 C 5.462593 2.976842 2.526401 1.506936 2.481674 17 C 7.239148 4.809156 4.825285 3.916773 4.665040 18 C 6.686323 4.391017 4.275043 3.672862 4.350977 19 C 10.358243 8.947794 8.922503 8.919792 9.277913 20 C 7.391539 5.362248 5.284939 4.937167 5.489361 21 C 8.368381 6.395490 6.522006 6.142987 6.775332 22 C 9.240776 7.469386 7.586144 7.340205 7.892879 23 C 9.242109 7.658085 7.620216 7.538621 7.942887 24 C 8.367428 6.821711 6.596254 6.599919 6.886134 25 C 7.399755 5.630733 5.345142 5.240329 5.575279 26 C 3.313105 2.515593 1.525463 2.537325 2.998018 27 C 3.738594 3.583923 2.536354 3.621037 3.662676 28 C 4.396245 4.719031 3.806062 4.763665 4.651956 29 C 4.696312 5.076519 4.348396 5.118542 5.091928 30 C 4.359229 4.386267 3.844258 4.417088 4.634285 31 C 3.669146 3.103769 2.557283 3.122677 3.614987 32 H 3.131435 4.463971 5.221958 6.637854 7.638962 33 H 1.080375 2.860666 3.597865 4.874961 5.922383 34 H 4.401357 2.663901 1.930570 2.482075 3.077271 35 H 4.910095 2.738190 2.163839 1.091726 2.153322 36 H 8.162062 5.770295 5.884818 4.952560 5.661561 37 H 8.608940 6.547699 6.810664 6.305300 7.047602 38 H 10.072643 8.327354 8.545163 8.269040 8.869970 39 H 8.617385 7.278241 6.938209 7.076301 7.229221 40 H 6.859534 5.149661 4.633973 4.619266 4.804810 41 H 4.034295 3.830414 2.733403 3.865114 3.816603 42 H 5.526349 6.123470 5.431204 6.168421 6.054747 43 H 4.999834 5.062610 4.689741 5.088637 5.345058 44 H 2.720414 1.089663 2.184899 2.813171 4.225214 45 H 3.297675 1.089281 2.176740 2.737669 4.183382 46 H 6.079505 4.222576 2.784015 2.169331 1.091277 47 H 6.848214 4.710781 3.511999 2.171237 1.091848 48 H 5.883976 4.244498 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717579 3.027147 2.500937 3.716518 1.399110 22 C 5.973066 4.402212 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933603 3.763193 2.452139 2.418940 25 C 4.161015 3.753897 2.487154 3.717392 1.398328 26 C 3.869692 6.254452 5.761964 10.288620 6.767449 27 C 4.877324 7.243319 6.561829 10.530617 7.377980 28 C 6.126864 8.530674 7.910492 11.866269 8.755302 29 C 6.576014 8.989324 8.553993 12.910303 9.549339 30 C 5.870132 8.219034 7.962919 12.723023 9.093148 31 C 4.531432 6.861585 6.611900 11.479370 7.764593 32 H 6.785367 7.984033 7.082169 8.879676 7.163115 33 H 5.739887 7.647409 7.230507 11.273957 8.085409 34 H 2.440856 4.190193 3.175592 7.094741 3.780944 35 H 2.120347 4.267093 4.331987 9.797989 5.703132 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820245 2.742040 2.723899 4.581619 2.158302 38 H 6.858817 5.066169 4.644152 2.672939 3.401457 39 H 6.184474 5.870675 4.631904 2.673275 3.401496 40 H 3.784516 4.022151 2.686834 4.590175 2.148067 41 H 4.899784 7.145639 6.290695 9.775350 6.920509 42 H 7.639175 10.054596 9.629524 13.928275 10.619142 43 H 6.510893 8.775348 8.659502 13.611567 9.864695 44 H 3.387657 5.160725 5.010506 9.858963 6.122999 45 H 2.569504 3.956038 3.547171 8.105980 4.479186 46 H 2.769338 4.791532 4.198231 8.597374 5.102199 47 H 2.685142 4.464770 4.392176 9.447877 5.588093 48 H 3.436932 5.698768 5.407216 10.257770 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031928 9.070956 9.025999 7.925383 6.718711 27 C 8.702523 9.609473 9.366227 8.152175 7.069799 28 C 10.082626 10.990893 10.725153 9.490153 8.430828 29 C 10.839170 11.846390 11.706892 10.527276 9.387423 30 C 10.316654 11.422775 11.445323 10.360647 9.133118 31 C 8.963124 10.092014 10.174032 9.140606 7.882438 32 H 7.931266 8.369767 8.092888 7.334928 6.839207 33 H 9.088233 10.046331 10.106822 9.216457 8.167981 34 H 5.105325 5.995986 5.839456 4.726930 3.539287 35 H 6.797056 8.065467 8.393868 7.543036 6.170824 36 H 2.929230 4.246292 5.260324 5.271260 4.275214 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263965 9.056670 8.681813 7.414853 6.433375 42 H 11.915887 12.912371 12.744492 11.544449 10.426046 43 H 11.040896 12.199100 12.305223 11.267226 10.007208 44 H 7.076922 8.229140 8.540084 7.772044 6.543535 45 H 5.409952 6.503162 6.798051 6.086305 4.904944 46 H 6.455316 7.445004 7.325322 6.172275 4.940626 47 H 6.782544 7.941403 8.097177 7.135591 5.821555 48 H 7.837347 8.942417 8.944945 7.838008 6.554870 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626642 5.613884 6.430978 7.190906 7.201822 33 H 3.165185 3.687972 4.092625 4.082441 3.605937 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762624 4.037352 4.989103 5.046186 4.094157 36 H 7.308991 8.318969 9.601095 10.029728 9.215613 37 H 8.331609 9.142676 10.508540 11.151162 10.504491 38 H 10.046253 10.630518 12.013686 12.839149 12.369050 39 H 8.149364 8.192208 9.477664 10.607362 10.582110 40 H 5.905098 6.139549 7.478527 8.484816 8.322952 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739795 3.987829 4.920181 4.975283 4.040014 45 H 3.460993 4.488565 5.708035 6.129144 5.423378 46 H 3.319645 3.649084 4.727908 5.433661 5.217472 47 H 4.007904 4.724305 5.633943 5.957158 5.405169 48 H 2.671986 3.194758 3.927423 4.236655 3.850511 31 32 33 34 35 31 C 0.000000 32 H 6.467270 0.000000 33 H 3.108955 4.161364 0.000000 34 H 4.434619 5.022921 4.980545 0.000000 35 H 2.827856 7.126655 4.780458 3.484033 0.000000 36 H 7.860837 8.794882 8.574618 5.230829 5.211450 37 H 9.129060 8.392380 9.261770 5.633117 6.806456 38 H 11.022868 9.122446 10.880932 7.018194 8.931573 39 H 9.437867 7.381484 9.493026 5.012923 8.081820 40 H 7.130833 6.478668 7.590250 2.756955 5.632914 41 H 3.363411 5.279534 4.250977 3.182695 4.521243 42 H 3.383811 7.969335 4.846791 6.933345 6.052369 43 H 2.132492 7.987637 4.103465 6.554138 4.562654 44 H 2.799889 5.158748 2.678223 3.644681 2.561448 45 H 4.098894 4.602181 3.784175 2.559232 3.028731 46 H 4.242274 7.414808 6.258640 2.653980 3.060111 47 H 4.428918 8.595975 6.840327 3.882233 2.514209 48 H 3.069603 7.888030 5.750207 3.754949 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316993 0.000000 38 H 4.708603 2.455996 0.000000 39 H 6.282676 4.951682 4.298160 0.000000 40 H 4.744353 4.292281 4.950942 2.470237 0.000000 41 H 8.221588 8.815392 10.100075 7.352256 5.457162 42 H 11.090998 12.233419 13.910317 11.583531 9.503185 43 H 9.723061 11.144914 13.113501 11.541525 9.239426 44 H 6.056384 7.087482 9.033001 8.286906 6.107813 45 H 4.864505 5.513151 7.319012 6.656180 4.598703 46 H 5.799094 6.885522 8.468985 6.399533 4.061847 47 H 5.351743 6.962990 8.869536 7.555274 5.164312 48 H 6.691933 8.110880 9.929651 8.105659 5.719870 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478590 5.974385 4.513722 0.000000 45 H 4.571399 7.186902 6.069417 1.770147 0.000000 46 H 3.490849 6.387394 6.050845 4.763309 4.411459 47 H 4.893557 6.870285 5.983381 4.909283 4.829053 48 H 3.557918 5.131730 4.545112 4.417893 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724515 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4532362985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000003 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2210 1158. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000146 0.000000755 0.000000289 2 9 0.000000376 0.000001083 0.000000635 3 9 -0.000000352 0.000000420 -0.000000060 4 8 -0.000000119 -0.000000022 -0.000000099 5 7 0.000000791 -0.000000331 0.000000511 6 7 0.000000455 -0.000000484 0.000000016 7 7 0.000001259 -0.000000437 0.000000484 8 7 -0.000000301 -0.000000019 -0.000000042 9 7 -0.000000544 -0.000002090 -0.000001180 10 6 0.000000926 -0.000000724 0.000000292 11 6 0.000000719 -0.000000268 0.000000678 12 6 0.000000657 0.000000310 0.000000383 13 6 0.000000011 0.000000327 0.000000192 14 6 -0.000000180 0.000000652 0.000000080 15 6 -0.000000605 0.000000823 -0.000000066 16 6 0.000000049 0.000000355 0.000000187 17 6 -0.000000065 0.000000256 0.000000093 18 6 -0.000000095 -0.000000006 -0.000000367 19 6 -0.000000256 -0.000001836 -0.000000793 20 6 -0.000000232 -0.000000515 -0.000000295 21 6 -0.000000099 -0.000000630 -0.000000380 22 6 -0.000000252 -0.000001017 -0.000000485 23 6 -0.000000389 -0.000001319 -0.000000807 24 6 -0.000000499 -0.000001194 -0.000000881 25 6 -0.000000471 -0.000000763 -0.000000569 26 6 0.000000012 0.000000547 0.000000224 27 6 -0.000000120 0.000000379 0.000000033 28 6 -0.000000175 0.000000587 0.000000099 29 6 -0.000000038 0.000000957 0.000000355 30 6 0.000000161 0.000001113 0.000000531 31 6 0.000000098 0.000000966 0.000000471 32 1 0.000000997 -0.000001112 0.000000194 33 1 0.000000892 0.000000249 0.000000607 34 1 -0.000000184 -0.000000148 -0.000000142 35 1 -0.000000028 0.000000943 0.000000344 36 1 -0.000000052 0.000000249 0.000000063 37 1 0.000000089 -0.000000485 -0.000000153 38 1 -0.000000037 -0.000001212 -0.000000486 39 1 -0.000000644 -0.000001387 -0.000000925 40 1 -0.000000539 -0.000000644 -0.000000556 41 1 -0.000000282 0.000000100 -0.000000141 42 1 -0.000000048 0.000001099 0.000000398 43 1 0.000000276 0.000001408 0.000000730 44 1 0.000000619 0.000000436 0.000000580 45 1 0.000000495 0.000000030 0.000000315 46 1 -0.000000748 0.000000550 -0.000000260 47 1 -0.000000754 0.000001034 -0.000000075 48 1 -0.000000627 0.000001010 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002090 RMS 0.000000617 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 0.000000072 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 98 141 DE= 2.73D-11 DEPred=-5.48D-12 R=-4.98D+00 Trust test=-4.98D+00 RLast= 1.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00209 0.00303 0.00445 0.00462 0.00556 Eigenvalues --- 0.00881 0.01045 0.01335 0.01591 0.01672 Eigenvalues --- 0.01844 0.01972 0.02124 0.02133 0.02162 Eigenvalues --- 0.02177 0.02193 0.02222 0.02232 0.02238 Eigenvalues --- 0.02242 0.02253 0.02265 0.02274 0.02287 Eigenvalues --- 0.02297 0.02309 0.02317 0.02369 0.02522 Eigenvalues --- 0.02539 0.02999 0.03282 0.03581 0.04417 Eigenvalues --- 0.04820 0.05075 0.05286 0.05530 0.05581 Eigenvalues --- 0.05748 0.05986 0.06737 0.07059 0.07389 Eigenvalues --- 0.08471 0.08538 0.08757 0.09820 0.12971 Eigenvalues --- 0.15118 0.15741 0.15956 0.15961 0.15984 Eigenvalues --- 0.15997 0.16001 0.16003 0.16004 0.16017 Eigenvalues --- 0.16039 0.16142 0.16712 0.17421 0.18198 Eigenvalues --- 0.19394 0.19651 0.21858 0.22016 0.22326 Eigenvalues --- 0.22642 0.23059 0.23314 0.23651 0.23936 Eigenvalues --- 0.24137 0.24626 0.24965 0.25000 0.25028 Eigenvalues --- 0.25316 0.25649 0.25825 0.26408 0.27086 Eigenvalues --- 0.28632 0.29451 0.30104 0.30460 0.32642 Eigenvalues --- 0.33089 0.33791 0.34317 0.34634 0.34721 Eigenvalues --- 0.34836 0.35037 0.35143 0.35267 0.35525 Eigenvalues --- 0.35543 0.35584 0.35602 0.35711 0.35751 Eigenvalues --- 0.35982 0.36077 0.36198 0.36477 0.37337 Eigenvalues --- 0.38758 0.40788 0.42012 0.42741 0.43470 Eigenvalues --- 0.43780 0.44400 0.46006 0.46143 0.46759 Eigenvalues --- 0.47281 0.47380 0.47703 0.47862 0.48438 Eigenvalues --- 0.48767 0.48964 0.51801 0.52155 0.52195 Eigenvalues --- 0.52958 0.54078 0.55828 0.59876 0.63080 Eigenvalues --- 0.67022 0.73449 1.31087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.16171987D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40811 0.59189 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 -0.00000 0.00000 0.00000 3.27789 R2 3.24730 0.00000 -0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 -0.00000 -0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 -0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 -0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 -0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 -0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 -0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 -0.00000 0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 0.00000 -0.00000 0.00000 2.95407 R22 2.88271 0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84770 0.00000 -0.00000 0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 -0.00000 0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.378720D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978046 7.926435 6.673596 2 9 0 -1.989421 10.819153 2.821699 3 9 0 2.367586 9.376293 -0.054884 4 8 0 1.084486 8.418452 4.469841 5 7 0 1.125859 11.197419 5.089306 6 7 0 2.143084 10.918431 5.935864 7 7 0 2.702411 12.622722 4.566929 8 7 0 -0.492321 7.381526 6.489976 9 7 0 3.769264 4.254696 11.990169 10 6 0 3.060268 11.796390 5.583943 11 6 0 1.480537 12.212800 4.284066 12 6 0 -0.101841 10.427950 5.115856 13 6 0 -0.055092 9.191362 4.179646 14 6 0 -1.351167 8.339215 4.373843 15 6 0 -1.368863 7.117862 3.443965 16 6 0 -1.478309 7.879555 5.803320 17 6 0 -2.193837 7.228713 8.034144 18 6 0 -0.874519 7.012771 7.765490 19 6 0 2.985377 4.722522 11.278668 20 6 0 0.121032 6.429868 8.682281 21 6 0 -0.114471 6.371387 10.060187 22 6 0 0.818203 5.810070 10.914169 23 6 0 2.013889 5.301888 10.397284 24 6 0 2.264431 5.361943 9.023814 25 6 0 1.322508 5.922436 8.178010 26 6 0 0.069757 9.649393 2.729937 27 6 0 1.178929 9.295024 1.966157 28 6 0 1.283346 9.734478 0.658323 29 6 0 0.320497 10.524931 0.057866 30 6 0 -0.791306 10.885709 0.808371 31 6 0 -0.893043 10.445732 2.114679 32 1 0 4.018717 11.847752 6.081360 33 1 0 0.825703 12.618020 3.526307 34 1 0 0.912958 7.973633 5.322939 35 1 0 -2.207701 8.974688 4.140629 36 1 0 -2.744100 7.002933 8.934757 37 1 0 -1.027568 6.782156 10.475290 38 1 0 0.628858 5.770838 11.980417 39 1 0 3.191721 4.967772 8.624676 40 1 0 1.511293 5.963643 7.112567 41 1 0 1.953989 8.677632 2.398869 42 1 0 0.440843 10.847474 -0.969074 43 1 0 -1.579815 11.502637 0.394558 44 1 0 -0.929727 11.081080 4.841283 45 1 0 -0.240094 10.104676 6.146833 46 1 0 -0.486685 6.499195 3.616880 47 1 0 -2.259801 6.513962 3.627448 48 1 0 -1.377177 7.427791 2.397709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917551 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647880 4.234222 4.799681 0.000000 5 N 5.481912 3.871704 5.596523 2.847474 0.000000 6 N 5.976810 5.175468 6.190126 3.085409 1.352494 7 N 7.665556 5.320899 5.657964 4.505884 2.188579 8 N 2.551367 5.245459 7.415750 2.764503 4.375092 9 N 9.342045 12.661571 13.163539 9.005566 10.139572 10 C 7.254318 5.838180 6.175196 4.068833 2.084555 11 C 6.630366 4.015143 5.259193 3.819483 1.343580 12 C 4.117850 2.996524 5.825857 2.421320 1.449150 13 C 4.045181 2.869730 4.882091 1.407210 2.499279 14 C 2.847102 2.994430 5.875225 2.438832 3.849270 15 C 3.697807 3.804190 5.594954 2.960216 5.057032 16 C 1.734587 4.218119 7.165869 2.938791 4.277819 17 C 1.718398 6.332663 9.531581 4.986695 5.953409 18 C 2.540047 6.338187 8.789523 4.083496 5.354881 19 C 8.187439 11.551530 12.267381 7.977055 9.148241 20 C 3.984823 7.620121 9.490335 4.756822 6.053816 21 C 4.699706 8.700217 10.839960 6.072886 7.038371 22 C 6.072311 9.922788 11.637811 6.957292 7.940228 23 C 6.758219 10.190986 11.223800 6.761016 7.982514 24 C 6.291559 9.292074 9.927155 5.610097 7.129481 25 C 4.977353 7.977266 8.988985 4.476300 6.115898 26 C 5.273532 2.370014 3.620750 2.360542 3.013032 27 C 6.427555 3.618475 2.346085 2.654380 3.657319 28 C 7.590256 4.070346 1.346305 4.037219 4.668898 29 C 7.835845 3.614009 2.350033 4.948380 5.139673 30 C 6.923872 2.343800 3.605848 4.797116 4.700967 31 C 5.610510 1.356969 4.059853 3.683378 3.672792 32 H 8.042522 6.912389 6.818198 4.792369 3.126616 33 H 6.810646 3.414281 5.070613 4.312029 2.133346 34 H 4.119031 4.772524 5.744943 0.977273 3.239245 35 H 2.847488 2.277997 6.220680 3.355038 4.117420 36 H 2.453658 7.245865 10.610175 6.049566 6.881701 37 H 4.423416 8.706317 11.364029 6.572948 7.289761 38 H 6.768951 10.780676 12.683490 7.976603 8.785340 39 H 7.115225 9.734343 9.769801 5.797438 7.454873 40 H 4.919290 7.364951 7.984470 3.632113 5.624461 41 H 6.569822 4.507258 2.584588 2.261003 3.778039 42 H 8.867450 4.502992 2.590841 5.991345 6.107018 43 H 7.360067 2.554592 4.506142 5.763561 5.427199 44 H 4.183870 2.295708 6.144186 3.359258 2.073761 45 H 3.538163 3.824544 6.766966 2.722162 2.044084 46 H 4.193735 4.642474 5.468675 2.622913 5.180893 47 H 3.433654 4.388280 6.570024 3.939666 5.961082 48 H 4.592890 3.472167 4.882123 3.366738 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445458 6.432305 0.000000 9 N 9.149013 11.236838 7.628256 0.000000 10 C 1.317531 1.358383 5.738711 9.920663 0.000000 11 C 2.200636 1.319478 5.665635 11.311663 2.087733 12 C 2.439810 3.603078 3.364726 10.017519 3.477164 13 C 3.301370 4.419054 2.967204 10.000032 4.296940 14 C 4.615415 5.900610 2.476450 10.045423 5.733861 15 C 5.743488 6.938285 3.180570 10.374761 6.788618 16 C 4.729358 6.442415 1.300655 8.885591 5.999034 17 C 6.068416 8.067847 2.302816 7.749418 7.380567 18 C 5.263804 7.382192 1.381662 6.857085 6.566940 19 C 8.224616 10.370182 6.488163 1.157399 9.081581 20 C 5.637260 7.870900 2.467398 5.383595 6.858452 21 C 6.540811 8.785778 3.729552 4.825827 7.716630 22 C 7.254942 9.499996 4.874467 3.505100 8.323111 23 C 7.174017 9.384120 5.086555 2.591377 8.151179 24 C 6.358044 8.530801 4.254261 3.505678 7.339494 25 C 5.537195 7.735494 2.876110 4.827062 6.652242 26 C 4.023321 4.375624 4.426855 11.337593 4.658123 27 C 4.395864 4.489831 5.188400 11.515015 4.783790 28 C 5.476617 5.062894 6.534336 12.830375 5.627670 29 C 6.166647 5.514153 7.205117 13.913652 6.297657 30 C 5.907868 5.417566 6.682015 13.776855 6.202423 31 C 4.903362 4.866220 5.356600 12.553539 5.430353 32 H 2.098287 2.150987 6.361101 9.624487 1.081058 33 H 3.229561 2.145915 6.159658 12.257516 3.146781 34 H 3.249727 5.038623 1.920253 8.151131 4.392327 35 H 5.092184 6.131809 3.316644 10.936989 6.147899 36 H 6.943274 8.962390 3.345265 7.701445 8.239895 37 H 6.911453 9.106793 4.065521 5.629610 8.110376 38 H 8.082525 10.305713 5.830634 3.487253 9.117779 39 H 6.613599 8.677730 4.894417 3.488349 7.476186 40 H 5.131638 7.227888 2.532287 5.640030 6.225508 41 H 4.191333 4.563370 4.939785 10.716838 4.592951 42 H 7.112020 6.238069 8.277742 14.915934 7.120664 43 H 6.701294 6.082822 7.437763 14.683443 6.967523 44 H 3.265996 3.955294 4.073845 10.944707 4.121077 45 H 2.527101 4.182701 2.756250 9.189221 3.751150 46 H 5.641190 6.969254 3.005532 9.657269 6.671618 47 H 6.641802 7.926103 3.474294 10.554099 7.748229 48 H 6.090595 6.952399 4.187094 11.338857 6.994831 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390892 1.551717 0.000000 14 C 4.799090 2.544447 1.563226 0.000000 15 C 5.897732 3.918833 2.562542 1.535151 0.000000 16 C 5.462593 2.976842 2.526400 1.506936 2.481674 17 C 7.239146 4.809154 4.825284 3.916773 4.665041 18 C 6.686322 4.391017 4.275042 3.672862 4.350976 19 C 10.358247 8.947797 8.922505 8.919792 9.277911 20 C 7.391539 5.362249 5.284939 4.937166 5.489360 21 C 8.368377 6.395488 6.522005 6.142986 6.775332 22 C 9.240774 7.469386 7.586143 7.340204 7.892877 23 C 9.242111 7.658088 7.620217 7.538621 7.942885 24 C 8.367435 6.821716 6.596257 6.599919 6.886131 25 C 7.399760 5.630738 5.345144 5.240329 5.575276 26 C 3.313106 2.515593 1.525463 2.537325 2.998019 27 C 3.738594 3.583923 2.536354 3.621037 3.662677 28 C 4.396246 4.719031 3.806062 4.763665 4.651956 29 C 4.696313 5.076519 4.348396 5.118542 5.091928 30 C 4.359231 4.386267 3.844258 4.417088 4.634286 31 C 3.669148 3.103769 2.557283 3.122677 3.614987 32 H 3.131435 4.463971 5.221958 6.637854 7.638961 33 H 1.080375 2.860666 3.597866 4.874961 5.922384 34 H 4.401357 2.663901 1.930570 2.482074 3.077270 35 H 4.910096 2.738190 2.163839 1.091726 2.153322 36 H 8.162059 5.770293 5.884817 4.952560 5.661562 37 H 8.608934 6.547695 6.810661 6.305299 7.047603 38 H 10.072639 8.327352 8.545161 8.269040 8.869970 39 H 8.617394 7.278249 6.938213 7.076301 7.229217 40 H 6.859543 5.149669 4.633978 4.619267 4.804806 41 H 4.034295 3.830414 2.733403 3.865114 3.816603 42 H 5.526350 6.123470 5.431204 6.168421 6.054747 43 H 4.999835 5.062610 4.689741 5.088637 5.345058 44 H 2.720414 1.089663 2.184899 2.813172 4.225214 45 H 3.297675 1.089281 2.176740 2.737669 4.183381 46 H 6.079506 4.222577 2.784015 2.169331 1.091277 47 H 6.848214 4.710781 3.511999 2.171237 1.091848 48 H 5.883977 4.244498 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598319 2.533151 1.473569 4.226196 0.000000 21 C 4.717579 3.027148 2.500937 3.716518 1.399110 22 C 5.973066 4.402213 3.771734 2.451992 2.418991 23 C 6.320153 5.196349 4.265720 1.433977 2.792219 24 C 5.542388 4.933602 3.763193 2.452139 2.418940 25 C 4.161015 3.753897 2.487154 3.717392 1.398328 26 C 3.869692 6.254451 5.761964 10.288620 6.767450 27 C 4.877324 7.243318 6.561828 10.530617 7.377980 28 C 6.126864 8.530673 7.910492 11.866269 8.755302 29 C 6.576014 8.989324 8.553993 12.910304 9.549338 30 C 5.870132 8.219033 7.962919 12.723024 9.093148 31 C 4.531431 6.861584 6.611900 11.479371 7.764593 32 H 6.785366 7.984028 7.082167 8.879679 7.163114 33 H 5.739887 7.647407 7.230507 11.273960 8.085410 34 H 2.440855 4.190192 3.175591 7.094741 3.780943 35 H 2.120347 4.267093 4.331987 9.797989 5.703132 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820244 2.742041 2.723899 4.581619 2.158302 38 H 6.858817 5.066170 4.644152 2.672939 3.401457 39 H 6.184474 5.870674 4.631904 2.673275 3.401496 40 H 3.784517 4.022150 2.686833 4.590175 2.148067 41 H 4.899784 7.145638 6.290694 9.775350 6.920508 42 H 7.639175 10.054596 9.629523 13.928276 10.619141 43 H 6.510893 8.775347 8.659502 13.611568 9.864696 44 H 3.387657 5.160724 5.010506 9.858967 6.123001 45 H 2.569503 3.956035 3.547171 8.105984 4.479188 46 H 2.769338 4.791532 4.198230 8.597370 5.102197 47 H 2.685143 4.464772 4.392175 9.447874 5.588092 48 H 3.436932 5.698768 5.407215 10.257767 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031926 9.070955 9.026000 7.925385 6.718713 27 C 8.702521 9.609472 9.366227 8.152176 7.069801 28 C 10.082625 10.990892 10.725153 9.490155 8.430829 29 C 10.839168 11.846389 11.706892 10.527277 9.387424 30 C 10.316652 11.422775 11.445324 10.360649 9.133119 31 C 8.963122 10.092014 10.174032 9.140608 7.882440 32 H 7.931260 8.369763 8.092890 7.334935 6.839214 33 H 9.088231 10.046330 10.106825 9.216463 8.167986 34 H 5.105323 5.995985 5.839456 4.726932 3.539290 35 H 6.797056 8.065466 8.393869 7.543037 6.170824 36 H 2.929231 4.246292 5.260324 5.271259 4.275213 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263963 9.056668 8.681813 7.414854 6.433377 42 H 11.915885 12.912369 12.744492 11.544451 10.426048 43 H 11.040895 12.199099 12.305224 11.267228 10.007210 44 H 7.076922 8.229140 8.540088 7.772049 6.543540 45 H 5.409951 6.503162 6.798055 6.086312 4.904950 46 H 6.455315 7.445001 7.325319 6.172271 4.940621 47 H 6.782544 7.941402 8.097174 7.135587 5.821551 48 H 7.837346 8.942416 8.944943 7.838005 6.554867 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374712 2.713581 2.389442 1.382162 32 H 5.626643 5.613886 6.430981 7.190909 7.201824 33 H 3.165186 3.687972 4.092625 4.082442 3.605938 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762624 4.037352 4.989103 5.046186 4.094157 36 H 7.308991 8.318969 9.601095 10.029728 9.215613 37 H 8.331606 9.142673 10.508537 11.151160 10.504489 38 H 10.046251 10.630516 12.013683 12.839147 12.369049 39 H 8.149368 8.192211 9.477666 10.607365 10.582113 40 H 5.905102 6.139552 7.478530 8.484819 8.322955 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739795 3.987828 4.920181 4.975283 4.040013 45 H 3.460993 4.488566 5.708035 6.129144 5.423378 46 H 3.319646 3.649085 4.727909 5.433662 5.217473 47 H 4.007904 4.724305 5.633943 5.957158 5.405169 48 H 2.671986 3.194758 3.927423 4.236655 3.850511 31 32 33 34 35 31 C 0.000000 32 H 6.467271 0.000000 33 H 3.108956 4.161364 0.000000 34 H 4.434619 5.022921 4.980545 0.000000 35 H 2.827856 7.126656 4.780460 3.484032 0.000000 36 H 7.860836 8.794876 8.574615 5.230828 5.211450 37 H 9.129058 8.392369 9.261764 5.633114 6.806456 38 H 11.022867 9.122439 10.880929 7.018192 8.931573 39 H 9.437871 7.381497 9.493034 5.012926 8.081821 40 H 7.130837 6.478680 7.590258 2.756961 5.632915 41 H 3.363411 5.279536 4.250976 3.182695 4.521243 42 H 3.383811 7.969338 4.846792 6.933345 6.052369 43 H 2.132492 7.987640 4.103467 6.554138 4.562654 44 H 2.799889 5.158748 2.678223 3.644682 2.561449 45 H 4.098894 4.602181 3.784175 2.559233 3.028731 46 H 4.242275 7.414808 6.258641 2.653979 3.060111 47 H 4.428918 8.595975 6.840328 3.882232 2.514208 48 H 3.069603 7.888030 5.750207 3.754948 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316995 0.000000 38 H 4.708603 2.455996 0.000000 39 H 6.282675 4.951682 4.298160 0.000000 40 H 4.744351 4.292281 4.950942 2.470238 0.000000 41 H 8.221587 8.815388 10.100073 7.352259 5.457166 42 H 11.090998 12.233417 13.910315 11.583534 9.503188 43 H 9.723060 11.144912 13.113500 11.541528 9.239429 44 H 6.056383 7.087479 9.033000 8.286914 6.107820 45 H 4.864502 5.513147 7.319011 6.656188 4.598712 46 H 5.799094 6.885521 8.468984 6.399527 4.061842 47 H 5.351745 6.962992 8.869536 7.555269 5.164306 48 H 6.691934 8.110880 9.929650 8.105655 5.719867 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478590 5.974385 4.513722 0.000000 45 H 4.571399 7.186902 6.069417 1.770147 0.000000 46 H 3.490850 6.387395 6.050845 4.763310 4.411459 47 H 4.893557 6.870285 5.983381 4.909283 4.829053 48 H 3.557917 5.131730 4.545113 4.417894 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724515 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4532084896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000000 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1884. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3244 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 607. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3043 2478. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000006 0.000000671 0.000000245 2 9 0.000000338 0.000001120 0.000000663 3 9 -0.000000356 0.000000405 -0.000000074 4 8 -0.000000138 -0.000000042 -0.000000111 5 7 0.000000695 -0.000000121 0.000000385 6 7 0.000000790 -0.000000656 0.000000304 7 7 0.000000976 -0.000000567 0.000000434 8 7 -0.000000230 0.000000099 -0.000000169 9 7 -0.000000397 -0.000002125 -0.000001048 10 6 0.000000908 -0.000000730 0.000000278 11 6 0.000000871 -0.000000009 0.000000462 12 6 0.000000466 0.000000195 0.000000375 13 6 0.000000037 0.000000285 0.000000180 14 6 -0.000000136 0.000000706 0.000000153 15 6 -0.000000632 0.000000807 -0.000000072 16 6 -0.000000148 0.000000441 0.000000023 17 6 -0.000000078 0.000000231 0.000000048 18 6 -0.000000214 -0.000000106 -0.000000021 19 6 -0.000000646 -0.000001632 -0.000001157 20 6 -0.000000245 -0.000000503 -0.000000378 21 6 -0.000000089 -0.000000735 -0.000000272 22 6 -0.000000086 -0.000001156 -0.000000562 23 6 -0.000000302 -0.000001361 -0.000000690 24 6 -0.000000494 -0.000001138 -0.000000652 25 6 -0.000000367 -0.000000750 -0.000000550 26 6 0.000000049 0.000000558 0.000000207 27 6 -0.000000182 0.000000375 0.000000054 28 6 -0.000000198 0.000000593 0.000000101 29 6 -0.000000014 0.000000954 0.000000361 30 6 0.000000152 0.000001137 0.000000541 31 6 0.000000193 0.000000907 0.000000443 32 1 0.000000974 -0.000001140 0.000000194 33 1 0.000000952 0.000000195 0.000000706 34 1 -0.000000160 -0.000000122 -0.000000172 35 1 -0.000000004 0.000000929 0.000000362 36 1 -0.000000048 0.000000231 0.000000065 37 1 0.000000038 -0.000000518 -0.000000159 38 1 -0.000000076 -0.000001234 -0.000000546 39 1 -0.000000645 -0.000001317 -0.000000938 40 1 -0.000000515 -0.000000603 -0.000000590 41 1 -0.000000293 0.000000092 -0.000000142 42 1 -0.000000045 0.000001104 0.000000399 43 1 0.000000275 0.000001426 0.000000734 44 1 0.000000650 0.000000450 0.000000595 45 1 0.000000497 0.000000043 0.000000343 46 1 -0.000000749 0.000000557 -0.000000267 47 1 -0.000000738 0.000001046 -0.000000076 48 1 -0.000000629 0.000001008 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002125 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000043 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 98 142 DE= -4.55D-12 DEPred=-6.38D-12 R= 7.13D-01 Trust test= 7.13D-01 RLast= 1.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00281 0.00302 0.00453 0.00536 0.00642 Eigenvalues --- 0.00881 0.01054 0.01334 0.01618 0.01671 Eigenvalues --- 0.01846 0.01972 0.02125 0.02134 0.02165 Eigenvalues --- 0.02178 0.02193 0.02223 0.02232 0.02238 Eigenvalues --- 0.02243 0.02252 0.02265 0.02274 0.02287 Eigenvalues --- 0.02296 0.02312 0.02328 0.02380 0.02523 Eigenvalues --- 0.02548 0.02968 0.03275 0.03583 0.04420 Eigenvalues --- 0.04821 0.05122 0.05277 0.05529 0.05582 Eigenvalues --- 0.05749 0.05996 0.06737 0.07057 0.07453 Eigenvalues --- 0.08470 0.08537 0.08719 0.09792 0.12969 Eigenvalues --- 0.15119 0.15739 0.15945 0.15961 0.15984 Eigenvalues --- 0.15996 0.16001 0.16003 0.16004 0.16017 Eigenvalues --- 0.16038 0.16140 0.16689 0.17402 0.18113 Eigenvalues --- 0.19378 0.19670 0.21844 0.22016 0.22255 Eigenvalues --- 0.22707 0.23073 0.23323 0.23625 0.23947 Eigenvalues --- 0.24139 0.24627 0.24965 0.25001 0.25028 Eigenvalues --- 0.25317 0.25686 0.25824 0.26390 0.27049 Eigenvalues --- 0.28651 0.29458 0.30106 0.30461 0.32523 Eigenvalues --- 0.33089 0.33794 0.34301 0.34634 0.34719 Eigenvalues --- 0.34835 0.35034 0.35121 0.35268 0.35525 Eigenvalues --- 0.35543 0.35583 0.35602 0.35695 0.35752 Eigenvalues --- 0.35982 0.36075 0.36199 0.36456 0.37323 Eigenvalues --- 0.38668 0.40792 0.42026 0.42740 0.43434 Eigenvalues --- 0.43735 0.44388 0.46000 0.46142 0.46760 Eigenvalues --- 0.47283 0.47380 0.47679 0.47856 0.48436 Eigenvalues --- 0.48756 0.48965 0.51694 0.52055 0.52187 Eigenvalues --- 0.52955 0.54013 0.55801 0.59869 0.63060 Eigenvalues --- 0.66981 0.71092 1.31090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-4.01911967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.80825502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 -0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 -0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 0.00000 0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 -0.00000 0.00000 -0.00000 -0.00000 2.25997 A6 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 0.00000 0.00000 0.00000 1.91525 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86985 0.00000 0.00000 -0.00000 -0.00000 1.86985 A24 1.91185 0.00000 0.00000 0.00000 0.00000 1.91185 A25 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A26 1.92793 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 -0.00000 0.00000 0.00000 0.00000 1.94766 A28 1.93272 0.00000 0.00000 0.00000 0.00000 1.93272 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90145 0.00000 0.00000 -0.00000 -0.00000 1.90145 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89019 A33 1.92382 -0.00000 0.00000 -0.00000 -0.00000 1.92382 A34 1.92587 -0.00000 0.00000 0.00000 0.00000 1.92587 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A37 1.89557 0.00000 0.00000 0.00000 0.00000 1.89557 A38 1.88809 0.00000 0.00000 0.00000 0.00000 1.88809 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98330 A40 2.14199 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2.09440 A59 2.09558 0.00000 0.00000 -0.00000 -0.00000 2.09558 A60 2.08963 0.00000 0.00000 0.00000 0.00000 2.08963 A61 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10734 -0.00000 0.00000 0.00000 0.00000 2.10734 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08384 A65 2.09198 0.00000 0.00000 -0.00000 -0.00000 2.09198 A66 2.10600 -0.00000 0.00000 0.00000 0.00000 2.10600 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 A69 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A70 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A71 2.10078 0.00000 0.00000 0.00000 0.00000 2.10079 A72 2.06804 0.00000 0.00000 -0.00000 -0.00000 2.06804 A73 2.07462 -0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14053 0.00000 0.00000 0.00000 0.00000 2.14053 A75 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 A76 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A77 2.12217 0.00000 0.00000 0.00000 0.00000 2.12217 A78 2.07931 -0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A80 2.08142 -0.00000 0.00000 -0.00000 -0.00000 2.08142 A81 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A82 2.05365 -0.00000 0.00000 -0.00000 -0.00000 2.05365 A83 2.15154 0.00000 0.00000 0.00000 0.00000 2.15154 A84 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D2 3.11345 -0.00000 0.00000 -0.00000 -0.00000 3.11345 D3 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11453 0.00000 0.00000 -0.00000 -0.00000 -3.11453 D5 1.27072 0.00000 0.00000 -0.00001 -0.00001 1.27072 D6 -0.83675 -0.00000 0.00000 -0.00001 -0.00001 -0.83676 D7 -2.93556 0.00000 0.00000 -0.00001 -0.00001 -2.93556 D8 0.00095 -0.00000 0.00000 0.00000 0.00000 0.00095 D9 3.11821 -0.00000 0.00000 -0.00000 -0.00000 3.11821 D10 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D11 -3.13405 -0.00000 0.00000 -0.00000 -0.00000 -3.13405 D12 -3.11609 0.00000 0.00000 0.00000 0.00000 -3.11609 D13 0.03455 0.00000 0.00000 0.00000 0.00000 0.03455 D14 -1.55948 0.00000 0.00000 0.00000 0.00000 -1.55948 D15 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 D16 0.54171 0.00000 0.00000 0.00000 0.00000 0.54171 D17 1.55237 0.00000 0.00000 -0.00000 -0.00000 1.55237 D18 -0.58998 0.00000 0.00000 -0.00000 -0.00000 -0.58998 D19 -2.62963 -0.00000 0.00000 -0.00000 -0.00000 -2.62963 D20 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13439 D22 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D23 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D24 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D25 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00743 0.00000 0.00000 -0.00000 -0.00000 -0.00743 D27 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12024 D28 0.01302 0.00000 0.00000 0.00000 0.00000 0.01302 D29 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D30 0.92682 -0.00000 0.00000 -0.00000 -0.00000 0.92682 D31 3.04194 0.00000 0.00000 -0.00000 -0.00000 3.04193 D32 -1.12267 0.00000 0.00000 -0.00000 -0.00000 -1.12267 D33 3.05262 -0.00000 0.00000 -0.00000 -0.00000 3.05262 D34 -1.11545 -0.00000 0.00000 -0.00000 -0.00000 -1.11545 D35 1.00313 -0.00000 0.00000 -0.00000 -0.00000 1.00313 D36 -1.14027 0.00000 0.00000 -0.00000 -0.00000 -1.14027 D37 0.97485 0.00000 0.00000 -0.00000 -0.00000 0.97484 D38 3.09343 0.00000 0.00000 -0.00000 -0.00000 3.09342 D39 -1.05502 0.00000 0.00000 -0.00000 -0.00000 -1.05503 D40 1.07485 -0.00000 0.00000 -0.00000 -0.00000 1.07485 D41 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 D42 3.11866 0.00000 0.00000 -0.00000 -0.00000 3.11865 D43 -1.03465 -0.00000 0.00000 -0.00000 -0.00000 -1.03465 D44 1.03078 0.00000 0.00000 -0.00000 -0.00000 1.03078 D45 1.00846 0.00000 0.00000 -0.00000 -0.00000 1.00846 D46 3.13834 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D47 -1.07941 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00061 D121 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.154334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978056 7.926408 6.673587 2 9 0 -1.989416 10.819165 2.821708 3 9 0 2.367573 9.376286 -0.054892 4 8 0 1.084481 8.418441 4.469834 5 7 0 1.125873 11.197406 5.089308 6 7 0 2.143098 10.918408 5.935863 7 7 0 2.702433 12.622698 4.566928 8 7 0 -0.492323 7.381530 6.489977 9 7 0 3.769274 4.254738 11.990182 10 6 0 3.060287 11.796362 5.583941 11 6 0 1.480555 12.212786 4.284069 12 6 0 -0.101832 10.427945 5.115859 13 6 0 -0.055093 9.191358 4.179645 14 6 0 -1.351172 8.339219 4.373843 15 6 0 -1.368880 7.117870 3.443959 16 6 0 -1.478314 7.879551 5.803318 17 6 0 -2.193846 7.228687 8.034134 18 6 0 -0.874524 7.012763 7.765486 19 6 0 2.985385 4.722555 11.278677 20 6 0 0.121030 6.429869 8.682280 21 6 0 -0.114488 6.371362 10.060184 22 6 0 0.818189 5.810055 10.914168 23 6 0 2.013894 5.301909 10.397290 24 6 0 2.264450 5.361990 9.023825 25 6 0 1.322524 5.922472 8.178017 26 6 0 0.069754 9.649393 2.729936 27 6 0 1.178921 9.295019 1.966152 28 6 0 1.283337 9.734476 0.658319 29 6 0 0.320492 10.524937 0.057867 30 6 0 -0.791307 10.885720 0.808376 31 6 0 -0.893042 10.445740 2.114684 32 1 0 4.018738 11.847715 6.081355 33 1 0 0.825721 12.618012 3.526313 34 1 0 0.912955 7.973627 5.322935 35 1 0 -2.207703 8.974699 4.140636 36 1 0 -2.744112 7.002896 8.934744 37 1 0 -1.027600 6.782103 10.475281 38 1 0 0.628832 5.770804 11.980413 39 1 0 3.191754 4.967847 8.624692 40 1 0 1.511321 5.963698 7.112577 41 1 0 1.953979 8.677621 2.398861 42 1 0 0.440837 10.847483 -0.969072 43 1 0 -1.579813 11.502655 0.394568 44 1 0 -0.929715 11.081081 4.841288 45 1 0 -0.240087 10.104669 6.146835 46 1 0 -0.486704 6.499199 3.616866 47 1 0 -2.259820 6.513974 3.627445 48 1 0 -1.377199 7.427805 2.397704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917563 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647885 4.234222 4.799681 0.000000 5 N 5.481934 3.871705 5.596525 2.847474 0.000000 6 N 5.976833 5.175469 6.190127 3.085408 1.352495 7 N 7.665579 5.320899 5.657963 4.505881 2.188579 8 N 2.551367 5.245457 7.415751 2.764502 4.375082 9 N 9.342045 12.661561 13.163541 9.005563 10.139540 10 C 7.254341 5.838180 6.175197 4.068831 2.084555 11 C 6.630388 4.015143 5.259194 3.819481 1.343580 12 C 4.117872 2.996523 5.825858 2.421320 1.449150 13 C 4.045190 2.869731 4.882091 1.407210 2.499279 14 C 2.847101 2.994430 5.875225 2.438831 3.849269 15 C 3.697793 3.804188 5.594951 2.960217 5.057032 16 C 1.734587 4.218122 7.165869 2.938792 4.277822 17 C 1.718398 6.332670 9.531583 4.986700 5.953425 18 C 2.540047 6.338188 8.789525 4.083498 5.354882 19 C 8.187439 11.551521 12.267384 7.977052 9.148212 20 C 3.984823 7.620119 9.490338 4.756823 6.053806 21 C 4.699705 8.700220 10.839970 6.072896 7.038380 22 C 6.072310 9.922788 11.637820 6.957300 7.940227 23 C 6.758219 10.190979 11.223803 6.761014 7.982490 24 C 6.291561 9.292061 9.927150 5.610085 7.129437 25 C 4.977355 7.977255 8.988979 4.476287 6.115858 26 C 5.273538 2.370014 3.620750 2.360542 3.013033 27 C 6.427558 3.618475 2.346085 2.654380 3.657321 28 C 7.590259 4.070346 1.346305 4.037219 4.668900 29 C 7.835849 3.614009 2.350033 4.948380 5.139674 30 C 6.923878 2.343800 3.605848 4.797116 4.700968 31 C 5.610518 1.356969 4.059852 3.683378 3.672793 32 H 8.042545 6.912389 6.818199 4.792367 3.126616 33 H 6.810669 3.414281 5.070614 4.312028 2.133346 34 H 4.119036 4.772523 5.744945 0.977272 3.239238 35 H 2.847490 2.277998 6.220681 3.355037 4.117419 36 H 2.453657 7.245873 10.610177 6.049571 6.881720 37 H 4.423414 8.706327 11.364045 6.572966 7.289791 38 H 6.768949 10.780679 12.683504 7.976615 8.785350 39 H 7.115227 9.734324 9.769789 5.797417 7.454811 40 H 4.919293 7.364935 7.984456 3.632085 5.624401 41 H 6.569823 4.507258 2.584588 2.261003 3.778040 42 H 8.867454 4.502992 2.590840 5.991345 6.107019 43 H 7.360075 2.554592 4.506142 5.763561 5.427200 44 H 4.183896 2.295707 6.144185 3.359258 2.073761 45 H 3.538187 3.824543 6.766968 2.722164 2.044085 46 H 4.193722 4.642470 5.468668 2.622912 5.180892 47 H 3.433630 4.388280 6.570022 3.939666 5.961082 48 H 4.592877 3.472163 4.882123 3.366742 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445447 6.432295 0.000000 9 N 9.148974 11.236796 7.628256 0.000000 10 C 1.317531 1.358383 5.738700 9.920618 0.000000 11 C 2.200636 1.319478 5.665626 11.311628 2.087733 12 C 2.439810 3.603077 3.364718 10.017498 3.477164 13 C 3.301370 4.419053 2.967201 10.000024 4.296939 14 C 4.615414 5.900609 2.476451 10.045425 5.733860 15 C 5.743489 6.938283 3.180580 10.374781 6.788617 16 C 4.729360 6.442417 1.300655 8.885591 5.999036 17 C 6.068432 8.067863 2.302816 7.749419 7.380584 18 C 5.263804 7.382192 1.381663 6.857085 6.566940 19 C 8.224580 10.370144 6.488163 1.157399 9.081541 20 C 5.637247 7.870889 2.467399 5.383595 6.858439 21 C 6.540822 8.785789 3.729554 4.825826 7.716642 22 C 7.254942 9.499996 4.874468 3.505100 8.323112 23 C 7.173987 9.384090 5.086555 2.591376 8.151146 24 C 6.357989 8.530746 4.254260 3.505678 7.339435 25 C 5.537145 7.735446 2.876109 4.827062 6.652190 26 C 4.023322 4.375623 4.426854 11.337588 4.658122 27 C 4.395865 4.489830 5.188400 11.515013 4.783790 28 C 5.476619 5.062893 6.534336 12.830375 5.627671 29 C 6.166648 5.514152 7.205117 13.913649 6.297658 30 C 5.907869 5.417566 6.682015 13.776850 6.202424 31 C 4.903363 4.866219 5.356598 12.553532 5.430353 32 H 2.098286 2.150987 6.361090 9.624436 1.081058 33 H 3.229561 2.145914 6.159650 12.257484 3.146780 34 H 3.249718 5.038614 1.920253 8.151127 4.392318 35 H 5.092182 6.131807 3.316643 10.936986 6.147897 36 H 6.943295 8.962412 3.345266 7.701447 8.239918 37 H 6.911488 9.106828 4.065524 5.629609 8.110414 38 H 8.082538 10.305727 5.830636 3.487252 9.117794 39 H 6.613521 8.677650 4.894415 3.488349 7.476099 40 H 5.131564 7.227818 2.532285 5.640029 6.225431 41 H 4.191334 4.563369 4.939785 10.716838 4.592951 42 H 7.112021 6.238069 8.277742 14.915932 7.120664 43 H 6.701295 6.082821 7.437762 14.683436 6.967524 44 H 3.265997 3.955294 4.073839 10.944685 4.121077 45 H 2.527103 4.182702 2.756240 9.189198 3.751152 46 H 5.641189 6.969250 3.005545 9.657296 6.671616 47 H 6.641801 7.926102 3.474304 10.554122 7.748228 48 H 6.090597 6.952398 4.187104 11.338878 6.994832 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390891 1.551717 0.000000 14 C 4.799089 2.544447 1.563226 0.000000 15 C 5.897731 3.918833 2.562542 1.535152 0.000000 16 C 5.462595 2.976846 2.526402 1.506936 2.481674 17 C 7.239161 4.809169 4.825290 3.916773 4.665035 18 C 6.686322 4.391019 4.275044 3.672863 4.350981 19 C 10.358215 8.947777 8.922498 8.919794 9.277929 20 C 7.391529 5.362242 5.284938 4.937168 5.489370 21 C 8.368387 6.395496 6.522012 6.142989 6.775338 22 C 9.240774 7.469386 7.586147 7.340207 7.892887 23 C 9.242086 7.658071 7.620212 7.538623 7.942902 24 C 8.367389 6.821686 6.596243 6.599920 6.886153 25 C 7.399720 5.630709 5.345130 5.240330 5.575297 26 C 3.313106 2.515594 1.525464 2.537325 2.998017 27 C 3.738594 3.583923 2.536354 3.621036 3.662675 28 C 4.396246 4.719031 3.806062 4.763664 4.651953 29 C 4.696314 5.076519 4.348397 5.118542 5.091925 30 C 4.359231 4.386267 3.844259 4.417088 4.634283 31 C 3.669148 3.103769 2.557284 3.122677 3.614984 32 H 3.131436 4.463971 5.221957 6.637852 7.638961 33 H 1.080374 2.860665 3.597865 4.874960 5.922383 34 H 4.401350 2.663897 1.930569 2.482077 3.077278 35 H 4.910094 2.738188 2.163838 1.091726 2.153322 36 H 8.162079 5.770310 5.884824 4.952560 5.661554 37 H 8.608964 6.547718 6.810676 6.305304 7.047602 38 H 10.072650 8.327360 8.545169 8.269043 8.869976 39 H 8.617329 7.278206 6.938192 7.076302 7.229245 40 H 6.859483 5.149625 4.633954 4.619267 4.804834 41 H 4.034295 3.830415 2.733403 3.865113 3.816602 42 H 5.526351 6.123470 5.431204 6.168421 6.054744 43 H 4.999836 5.062609 4.689741 5.088637 5.345055 44 H 2.720413 1.089663 2.184899 2.813172 4.225214 45 H 3.297675 1.089281 2.176740 2.737668 4.183381 46 H 6.079502 4.222576 2.784013 2.169330 1.091277 47 H 6.848213 4.710781 3.511998 2.171237 1.091848 48 H 5.883976 4.244498 2.834325 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473568 4.226196 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933604 3.763194 2.452139 2.418940 25 C 4.161015 3.753899 2.487154 3.717392 1.398328 26 C 3.869693 6.254456 5.761965 10.288616 6.767449 27 C 4.877324 7.243321 6.561830 10.530616 7.377981 28 C 6.126865 8.530676 7.910494 11.866268 8.755304 29 C 6.576015 8.989327 8.553995 12.910301 9.549339 30 C 5.870133 8.219038 7.962920 12.723019 9.093147 31 C 4.531433 6.861590 6.611902 11.479365 7.764592 32 H 6.785367 7.984045 7.082166 8.879634 7.163100 33 H 5.739890 7.647422 7.230508 11.273932 8.085401 34 H 2.440857 4.190197 3.175594 7.094738 3.780944 35 H 2.120347 4.267093 4.331986 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820247 2.742037 2.723899 4.581619 2.158303 38 H 6.858818 5.066167 4.644152 2.672938 3.401457 39 H 6.184473 5.870677 4.631904 2.673275 3.401496 40 H 3.784517 4.022154 2.686835 4.590174 2.148067 41 H 4.899783 7.145640 6.290696 9.775351 6.920510 42 H 7.639176 10.054599 9.629525 13.928274 10.619142 43 H 6.510895 8.775352 8.659503 13.611562 9.864694 44 H 3.387662 5.160740 5.010508 9.858947 6.122995 45 H 2.569506 3.956052 3.547172 8.105963 4.479179 46 H 2.769338 4.791529 4.198238 8.597396 5.102212 47 H 2.685140 4.464760 4.392178 9.447895 5.588102 48 H 3.436932 5.698763 5.407220 10.257787 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031934 9.070960 9.025997 7.925374 6.718702 27 C 8.702530 9.609479 9.366227 8.152168 7.069792 28 C 10.082634 10.990899 10.725154 9.490148 8.430822 29 C 10.839176 11.846395 11.706891 10.527269 9.387416 30 C 10.316659 11.422778 11.445320 10.360639 9.133111 31 C 8.963128 10.092017 10.174028 9.140597 7.882429 32 H 7.931272 8.369763 8.092854 7.334869 6.839157 33 H 9.088239 10.046329 10.106802 9.216422 8.167950 34 H 5.105332 5.995991 5.839454 4.726920 3.539276 35 H 6.797056 8.065466 8.393867 7.543034 6.170822 36 H 2.929227 4.246290 5.260325 5.271262 4.275217 37 H 1.083876 2.131768 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263973 9.056677 8.681814 7.414847 6.433368 42 H 11.915893 12.912376 12.744492 11.544443 10.426041 43 H 11.040899 12.199101 12.305219 11.267218 10.007201 44 H 7.076928 8.229140 8.540071 7.772021 6.543514 45 H 5.409959 6.503162 6.798037 6.086278 4.904918 46 H 6.455326 7.445017 7.325343 6.172301 4.940649 47 H 6.782545 7.941409 8.097193 7.135615 5.821578 48 H 7.837353 8.942426 8.944960 7.838027 6.554887 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626642 5.613886 6.430981 7.190909 7.201824 33 H 3.165185 3.687972 4.092626 4.082442 3.605939 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762625 4.037352 4.989103 5.046188 4.094158 36 H 7.308996 8.318972 9.601098 10.029731 9.215618 37 H 8.331621 9.142689 10.508552 11.151174 10.504501 38 H 10.046260 10.630528 12.013695 12.839157 12.369056 39 H 8.149350 8.192196 9.477652 10.607351 10.582097 40 H 5.905083 6.139534 7.478515 8.484804 8.322940 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739794 3.987828 4.920180 4.975282 4.040012 45 H 3.460993 4.488567 5.708036 6.129144 5.423378 46 H 3.319641 3.649079 4.727902 5.433655 5.217467 47 H 4.007904 4.724304 5.633942 5.957157 5.405168 48 H 2.671986 3.194759 3.927422 4.236653 3.850508 31 32 33 34 35 31 C 0.000000 32 H 6.467272 0.000000 33 H 3.108956 4.161364 0.000000 34 H 4.434619 5.022912 4.980539 0.000000 35 H 2.827857 7.126653 4.780459 3.484033 0.000000 36 H 7.860843 8.794899 8.574634 5.230834 5.211450 37 H 9.129070 8.392410 9.261792 5.633130 6.806457 38 H 11.022873 9.122456 10.880939 7.018203 8.931572 39 H 9.437854 7.381399 9.492976 5.012907 8.081817 40 H 7.130820 6.478597 7.590206 2.756932 5.632912 41 H 3.363411 5.279535 4.250976 3.182695 4.521243 42 H 3.383811 7.969338 4.846792 6.933346 6.052371 43 H 2.132492 7.987640 4.103467 6.554138 4.562655 44 H 2.799888 5.158748 2.678222 3.644679 2.561447 45 H 4.098893 4.602183 3.784174 2.559230 3.028727 46 H 4.242269 7.414805 6.258637 2.653988 3.060110 47 H 4.428918 8.595974 6.840327 3.882238 2.514210 48 H 3.069600 7.888031 5.750206 3.754957 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316985 0.000000 38 H 4.708599 2.455995 0.000000 39 H 6.282680 4.951682 4.298160 0.000000 40 H 4.744358 4.292282 4.950942 2.470237 0.000000 41 H 8.221589 8.815405 10.100086 7.352243 5.457146 42 H 11.091001 12.233431 13.910325 11.583521 9.503174 43 H 9.723066 11.144923 13.113505 11.541512 9.239415 44 H 6.056402 7.087501 9.033007 8.286874 6.107783 45 H 4.864522 5.513172 7.319019 6.656144 4.598666 46 H 5.799088 6.885525 8.468996 6.399563 4.061878 47 H 5.351729 6.962982 8.869537 7.555306 5.164344 48 H 6.691926 8.110881 9.929658 8.105683 5.719893 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478589 5.974383 4.513720 0.000000 45 H 4.571401 7.186902 6.069416 1.770147 0.000000 46 H 3.490844 6.387388 6.050840 4.763309 4.411460 47 H 4.893556 6.870284 5.983380 4.909283 4.829052 48 H 3.557920 5.131728 4.545109 4.417892 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299189 0.0724517 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4533348746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000007 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3244 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1639 132. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000118 0.000000769 0.000000198 2 9 0.000000347 0.000001076 0.000000632 3 9 -0.000000355 0.000000426 -0.000000062 4 8 -0.000000187 -0.000000038 -0.000000028 5 7 0.000000678 0.000000039 0.000000101 6 7 0.000000841 -0.000000475 0.000000447 7 7 0.000000796 -0.000000400 0.000000507 8 7 -0.000000093 -0.000000098 -0.000000047 9 7 -0.000000598 -0.000002054 -0.000001232 10 6 0.000000960 -0.000001026 0.000000304 11 6 0.000001136 -0.000000014 0.000000466 12 6 0.000000240 -0.000000175 0.000000380 13 6 0.000000163 0.000000538 0.000000007 14 6 -0.000000294 0.000000382 0.000000246 15 6 -0.000000459 0.000000902 -0.000000039 16 6 -0.000000418 0.000000658 -0.000000045 17 6 -0.000000119 0.000000309 -0.000000018 18 6 -0.000000115 -0.000000088 -0.000000119 19 6 -0.000000075 -0.000001947 -0.000000630 20 6 -0.000000166 -0.000000521 -0.000000272 21 6 -0.000000087 -0.000000600 -0.000000477 22 6 -0.000000151 -0.000001040 -0.000000498 23 6 -0.000000567 -0.000001237 -0.000000824 24 6 -0.000000475 -0.000001217 -0.000000887 25 6 -0.000000539 -0.000000770 -0.000000555 26 6 -0.000000086 0.000000542 0.000000304 27 6 -0.000000159 0.000000439 0.000000023 28 6 -0.000000135 0.000000549 0.000000212 29 6 -0.000000065 0.000000960 0.000000320 30 6 0.000000161 0.000001123 0.000000494 31 6 0.000000234 0.000000917 0.000000617 32 1 0.000000975 -0.000001083 0.000000172 33 1 0.000000913 0.000000131 0.000000703 34 1 -0.000000126 -0.000000147 -0.000000166 35 1 -0.000000053 0.000000916 0.000000348 36 1 -0.000000017 0.000000240 0.000000056 37 1 0.000000075 -0.000000455 -0.000000165 38 1 -0.000000015 -0.000001202 -0.000000497 39 1 -0.000000658 -0.000001417 -0.000000917 40 1 -0.000000574 -0.000000641 -0.000000589 41 1 -0.000000261 0.000000100 -0.000000169 42 1 -0.000000063 0.000001103 0.000000398 43 1 0.000000279 0.000001405 0.000000704 44 1 0.000000645 0.000000503 0.000000560 45 1 0.000000575 0.000000061 0.000000391 46 1 -0.000000808 0.000000531 -0.000000300 47 1 -0.000000787 0.000001012 -0.000000081 48 1 -0.000000632 0.000001013 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002054 RMS 0.000000622 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 0.000000111 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 98 143 DE= 4.37D-11 DEPred=-1.15D-11 R=-3.78D+00 Trust test=-3.78D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00159 0.00304 0.00415 0.00458 0.00556 Eigenvalues --- 0.00884 0.01046 0.01336 0.01581 0.01673 Eigenvalues --- 0.01844 0.01974 0.02124 0.02135 0.02161 Eigenvalues --- 0.02177 0.02192 0.02222 0.02232 0.02237 Eigenvalues --- 0.02242 0.02254 0.02265 0.02274 0.02287 Eigenvalues --- 0.02298 0.02305 0.02314 0.02368 0.02522 Eigenvalues --- 0.02538 0.03026 0.03296 0.03581 0.04410 Eigenvalues --- 0.04823 0.05062 0.05294 0.05531 0.05581 Eigenvalues --- 0.05750 0.05982 0.06737 0.07061 0.07356 Eigenvalues --- 0.08471 0.08538 0.08812 0.09825 0.12972 Eigenvalues --- 0.15120 0.15742 0.15960 0.15965 0.15984 Eigenvalues --- 0.15996 0.16001 0.16003 0.16004 0.16017 Eigenvalues --- 0.16039 0.16140 0.16713 0.17445 0.18284 Eigenvalues --- 0.19454 0.19649 0.21875 0.22016 0.22430 Eigenvalues --- 0.22621 0.23055 0.23314 0.23662 0.23964 Eigenvalues --- 0.24151 0.24624 0.24965 0.25005 0.25032 Eigenvalues --- 0.25322 0.25643 0.25827 0.26500 0.27100 Eigenvalues --- 0.28644 0.29455 0.30106 0.30456 0.32668 Eigenvalues --- 0.33089 0.33794 0.34315 0.34633 0.34720 Eigenvalues --- 0.34836 0.35037 0.35143 0.35268 0.35525 Eigenvalues --- 0.35543 0.35584 0.35602 0.35717 0.35752 Eigenvalues --- 0.35982 0.36077 0.36199 0.36471 0.37372 Eigenvalues --- 0.38782 0.40799 0.42001 0.42743 0.43457 Eigenvalues --- 0.43759 0.44387 0.46001 0.46142 0.46760 Eigenvalues --- 0.47292 0.47385 0.47726 0.47855 0.48442 Eigenvalues --- 0.48774 0.48965 0.51893 0.52067 0.52252 Eigenvalues --- 0.52970 0.54041 0.55867 0.59914 0.63212 Eigenvalues --- 0.67019 0.76072 1.31098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-3.34961731D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.25838 0.74162 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 -0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 0.00000 -0.00000 2.56430 R4 2.54415 -0.00000 -0.00000 0.00000 -0.00000 2.54415 R5 2.65924 0.00000 0.00000 -0.00000 0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 0.00000 1.84678 R7 2.55584 0.00000 -0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 0.00000 -0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 0.00000 0.00000 -0.00000 0.00000 2.70982 R33 2.64393 -0.00000 -0.00000 0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 -0.00000 0.00000 -0.00000 2.64246 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 0.00000 -0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 -0.00000 0.00000 2.64075 R40 2.61627 0.00000 0.00000 -0.00000 0.00000 2.61627 R41 2.04802 0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 -0.00000 0.00000 2.63154 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 -0.00000 0.00000 0.00000 1.56249 A2 1.86281 0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 -0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 0.00000 0.00000 -0.00000 0.00000 2.25997 A6 1.79151 -0.00000 0.00000 -0.00000 0.00000 1.79151 A7 1.78797 0.00000 -0.00000 0.00000 0.00000 1.78797 A8 1.96045 -0.00000 -0.00000 0.00000 -0.00000 1.96045 A9 2.00639 -0.00000 -0.00000 0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 -0.00000 0.00000 2.12462 A11 2.15215 -0.00000 -0.00000 0.00000 -0.00000 2.15215 A12 1.92917 0.00000 0.00000 -0.00000 0.00000 1.92917 A13 2.14576 -0.00000 -0.00000 0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.89735 -0.00000 -0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 -0.00000 -0.00000 0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 -0.00000 0.00000 1.92679 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 -0.00000 0.00000 1.89647 A21 1.91525 0.00000 -0.00000 0.00000 -0.00000 1.91525 A22 1.92452 0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 -0.00000 0.00000 -0.00000 0.00000 1.86985 A24 1.91185 -0.00000 -0.00000 -0.00000 -0.00000 1.91185 A25 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A26 1.92793 0.00000 0.00000 -0.00000 0.00000 1.92793 A27 1.94766 0.00000 -0.00000 -0.00000 -0.00000 1.94766 A28 1.93272 -0.00000 -0.00000 -0.00000 -0.00000 1.93272 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90145 -0.00000 0.00000 0.00000 0.00000 1.90145 A32 1.89019 0.00000 0.00000 -0.00000 0.00000 1.89020 A33 1.92382 0.00000 0.00000 0.00000 0.00000 1.92382 A34 1.92587 0.00000 -0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 -0.00000 -0.00000 -0.00000 -0.00000 1.93359 A36 1.89594 -0.00000 -0.00000 -0.00000 -0.00000 1.89594 A37 1.89557 -0.00000 -0.00000 -0.00000 -0.00000 1.89557 A38 1.88809 -0.00000 -0.00000 -0.00000 -0.00000 1.88809 A39 1.98330 0.00000 0.00000 -0.00000 0.00000 1.98330 A40 2.14199 0.00000 0.00000 0.00000 0.00000 2.14199 A41 2.15752 -0.00000 -0.00000 0.00000 -0.00000 2.15752 A42 1.92821 0.00000 -0.00000 -0.00000 -0.00000 1.92821 A43 2.10941 -0.00000 0.00000 0.00000 0.00000 2.10941 A44 2.24536 -0.00000 -0.00000 -0.00000 -0.00000 2.24536 A45 1.99024 -0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08638 0.00000 -0.00000 -0.00000 -0.00000 2.08638 A47 2.20649 0.00000 -0.00000 0.00000 -0.00000 2.20649 A48 2.11244 0.00000 0.00000 -0.00000 0.00000 2.11244 A49 2.09402 -0.00000 -0.00000 0.00000 -0.00000 2.09402 A50 2.07672 0.00000 0.00000 -0.00000 0.00000 2.07672 A51 2.10757 0.00000 -0.00000 0.00000 -0.00000 2.10757 A52 2.09802 -0.00000 -0.00000 -0.00000 -0.00000 2.09802 A53 2.07746 0.00000 0.00000 -0.00000 0.00000 2.07746 A54 2.08948 0.00000 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A73 2.07462 -0.00000 -0.00000 -0.00000 -0.00000 2.07462 A74 2.14053 0.00000 -0.00000 0.00000 -0.00000 2.14053 A75 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 A76 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A77 2.12217 -0.00000 -0.00000 0.00000 -0.00000 2.12217 A78 2.07931 -0.00000 0.00000 -0.00000 0.00000 2.07931 A79 2.12245 -0.00000 -0.00000 0.00000 -0.00000 2.12245 A80 2.08142 0.00000 0.00000 -0.00000 0.00000 2.08142 A81 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A82 2.05365 0.00000 0.00000 -0.00000 0.00000 2.05365 A83 2.15154 -0.00000 -0.00000 0.00000 -0.00000 2.15154 A84 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14188 0.00000 0.00000 -0.00000 0.00000 3.14188 D1 0.00035 0.00000 -0.00000 -0.00000 -0.00000 0.00035 D2 3.11345 0.00000 0.00000 0.00000 0.00000 3.11345 D3 0.00683 -0.00000 -0.00000 -0.00000 -0.00000 0.00683 D4 -3.11453 -0.00000 0.00000 -0.00000 0.00000 -3.11453 D5 1.27072 -0.00000 0.00001 -0.00000 0.00001 1.27072 D6 -0.83676 0.00000 0.00001 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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 0.000017 0.000004 NO Predicted change in Energy=-4.453286D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978049 7.926429 6.673594 2 9 0 -1.989419 10.819156 2.821702 3 9 0 2.367583 9.376291 -0.054886 4 8 0 1.084485 8.418449 4.469839 5 7 0 1.125863 11.197416 5.089306 6 7 0 2.143089 10.918425 5.935862 7 7 0 2.702415 12.622716 4.566927 8 7 0 -0.492322 7.381526 6.489976 9 7 0 3.769266 4.254707 11.990173 10 6 0 3.060274 11.796383 5.583940 11 6 0 1.480540 12.212797 4.284066 12 6 0 -0.101838 10.427948 5.115858 13 6 0 -0.055092 9.191360 4.179646 14 6 0 -1.351168 8.339216 4.373843 15 6 0 -1.368868 7.117864 3.443964 16 6 0 -1.478311 7.879554 5.803319 17 6 0 -2.193839 7.228707 8.034141 18 6 0 -0.874521 7.012769 7.765489 19 6 0 2.985379 4.722531 11.278671 20 6 0 0.121031 6.429868 8.682281 21 6 0 -0.114476 6.371379 10.060187 22 6 0 0.818199 5.810065 10.914168 23 6 0 2.013890 5.301893 10.397286 24 6 0 2.264436 5.361955 9.023817 25 6 0 1.322513 5.922446 8.178012 26 6 0 0.069756 9.649393 2.729937 27 6 0 1.178927 9.295023 1.966156 28 6 0 1.283344 9.734477 0.658322 29 6 0 0.320496 10.524933 0.057866 30 6 0 -0.791306 10.885712 0.808373 31 6 0 -0.893042 10.445735 2.114681 32 1 0 4.018724 11.847743 6.081355 33 1 0 0.825706 12.618018 3.526308 34 1 0 0.912957 7.973631 5.322938 35 1 0 -2.207702 8.974691 4.140630 36 1 0 -2.744104 7.002924 8.934754 37 1 0 -1.027577 6.782141 10.475287 38 1 0 0.628850 5.770828 11.980416 39 1 0 3.191730 4.967793 8.624681 40 1 0 1.511300 5.963659 7.112570 41 1 0 1.953987 8.677629 2.398867 42 1 0 0.440842 10.847477 -0.969072 43 1 0 -1.579814 11.502643 0.394562 44 1 0 -0.929724 11.081079 4.841285 45 1 0 -0.240091 10.104674 6.146834 46 1 0 -0.486690 6.499196 3.616876 47 1 0 -2.259806 6.513965 3.627447 48 1 0 -1.377183 7.427794 2.397708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917553 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647881 4.234222 4.799681 0.000000 5 N 5.481918 3.871704 5.596523 2.847475 0.000000 6 N 5.976817 5.175468 6.190124 3.085409 1.352495 7 N 7.665562 5.320897 5.657962 4.505884 2.188579 8 N 2.551367 5.245458 7.415751 2.764503 4.375090 9 N 9.342045 12.661568 13.163540 9.005565 10.139563 10 C 7.254325 5.838178 6.175194 4.068833 2.084555 11 C 6.630371 4.015141 5.259193 3.819483 1.343580 12 C 4.117855 2.996524 5.825857 2.421320 1.449150 13 C 4.045183 2.869730 4.882091 1.407210 2.499279 14 C 2.847102 2.994430 5.875225 2.438832 3.849270 15 C 3.697804 3.804190 5.594953 2.960216 5.057032 16 C 1.734587 4.218120 7.165869 2.938792 4.277820 17 C 1.718398 6.332665 9.531582 4.986697 5.953414 18 C 2.540047 6.338187 8.789524 4.083497 5.354882 19 C 8.187439 11.551527 12.267382 7.977054 9.148234 20 C 3.984823 7.620120 9.490337 4.756823 6.053815 21 C 4.699706 8.700218 10.839963 6.072889 7.038375 22 C 6.072311 9.922788 11.637814 6.957295 7.940229 23 C 6.758219 10.190984 11.223801 6.761016 7.982508 24 C 6.291560 9.292070 9.927154 5.610094 7.129469 25 C 4.977354 7.977263 8.988984 4.476297 6.115888 26 C 5.273533 2.370014 3.620750 2.360542 3.013031 27 C 6.427556 3.618475 2.346085 2.654380 3.657319 28 C 7.590257 4.070346 1.346305 4.037219 4.668898 29 C 7.835846 3.614009 2.350033 4.948380 5.139672 30 C 6.923873 2.343800 3.605848 4.797116 4.700966 31 C 5.610512 1.356969 4.059853 3.683378 3.672791 32 H 8.042529 6.912388 6.818196 4.792369 3.126616 33 H 6.810651 3.414279 5.070614 4.312030 2.133346 34 H 4.119032 4.772524 5.744944 0.977272 3.239244 35 H 2.847489 2.277997 6.220680 3.355038 4.117420 36 H 2.453658 7.245866 10.610176 6.049567 6.881706 37 H 4.423416 8.706320 11.364034 6.572953 7.289771 38 H 6.768951 10.780677 12.683495 7.976607 8.785344 39 H 7.115226 9.734337 9.769798 5.797432 7.454857 40 H 4.919291 7.364947 7.984466 3.632105 5.624444 41 H 6.569822 4.507258 2.584588 2.261003 3.778039 42 H 8.867451 4.502992 2.590840 5.991345 6.107017 43 H 7.360069 2.554592 4.506142 5.763561 5.427198 44 H 4.183875 2.295708 6.144186 3.359258 2.073761 45 H 3.538169 3.824544 6.766966 2.722162 2.044085 46 H 4.193732 4.642473 5.468674 2.622912 5.180893 47 H 3.433648 4.388281 6.570024 3.939665 5.961082 48 H 4.592887 3.472166 4.882123 3.366739 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445457 6.432304 0.000000 9 N 9.149004 11.236829 7.628256 0.000000 10 C 1.317531 1.358383 5.738710 9.920653 0.000000 11 C 2.200636 1.319478 5.665633 11.311655 2.087734 12 C 2.439810 3.603078 3.364723 10.017513 3.477164 13 C 3.301371 4.419054 2.967203 10.000029 4.296939 14 C 4.615415 5.900610 2.476450 10.045424 5.733861 15 C 5.743489 6.938284 3.180573 10.374766 6.788618 16 C 4.729359 6.442416 1.300655 8.885591 5.999035 17 C 6.068422 8.067851 2.302816 7.749418 7.380573 18 C 5.263806 7.382193 1.381662 6.857085 6.566942 19 C 8.224607 10.370174 6.488163 1.157399 9.081572 20 C 5.637258 7.870899 2.467399 5.383595 6.858451 21 C 6.540816 8.785783 3.729553 4.825827 7.716637 22 C 7.254944 9.499998 4.874467 3.505100 8.323114 23 C 7.174011 9.384114 5.086555 2.591376 8.151173 24 C 6.358031 8.530788 4.254261 3.505678 7.339480 25 C 5.537183 7.735482 2.876109 4.827062 6.652229 26 C 4.023321 4.375623 4.426855 11.337591 4.658122 27 C 4.395864 4.489829 5.188400 11.515014 4.783789 28 C 5.476616 5.062892 6.534336 12.830375 5.627668 29 C 6.166645 5.514150 7.205117 13.913651 6.297655 30 C 5.907867 5.417564 6.682015 13.776854 6.202421 31 C 4.903362 4.866218 5.356599 12.553536 5.430352 32 H 2.098287 2.150987 6.361100 9.624476 1.081058 33 H 3.229561 2.145914 6.159656 12.257508 3.146780 34 H 3.249725 5.038621 1.920254 8.151130 4.392326 35 H 5.092184 6.131808 3.316644 10.936988 6.147898 36 H 6.943281 8.962396 3.345266 7.701446 8.239903 37 H 6.911465 9.106805 4.065522 5.629610 8.110390 38 H 8.082531 10.305720 5.830635 3.487252 9.117786 39 H 6.613579 8.677710 4.894416 3.488348 7.476164 40 H 5.131619 7.227870 2.532286 5.640030 6.225488 41 H 4.191332 4.563369 4.939785 10.716838 4.592950 42 H 7.112018 6.238066 8.277742 14.915933 7.120662 43 H 6.701293 6.082819 7.437763 14.683441 6.967521 44 H 3.265996 3.955294 4.073843 10.944700 4.121077 45 H 2.527102 4.182701 2.756247 9.189214 3.751151 46 H 5.641190 6.969253 3.005535 9.657276 6.671618 47 H 6.641802 7.926103 3.474297 10.554105 7.748229 48 H 6.090596 6.952398 4.187097 11.338863 6.994831 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390892 1.551717 0.000000 14 C 4.799090 2.544447 1.563226 0.000000 15 C 5.897732 3.918833 2.562542 1.535151 0.000000 16 C 5.462593 2.976843 2.526401 1.506936 2.481674 17 C 7.239150 4.809157 4.825286 3.916773 4.665040 18 C 6.686323 4.391017 4.275043 3.672862 4.350977 19 C 10.358240 8.947791 8.922502 8.919792 9.277915 20 C 7.391538 5.362247 5.284939 4.937167 5.489363 21 C 8.368381 6.395490 6.522007 6.142987 6.775333 22 C 9.240776 7.469386 7.586144 7.340205 7.892880 23 C 9.242106 7.658083 7.620216 7.538621 7.942889 24 C 8.367423 6.821707 6.596253 6.599920 6.886137 25 C 7.399750 5.630729 5.345140 5.240329 5.575282 26 C 3.313106 2.515593 1.525463 2.537325 2.998018 27 C 3.738594 3.583923 2.536354 3.621037 3.662676 28 C 4.396245 4.719031 3.806062 4.763665 4.651955 29 C 4.696312 5.076519 4.348396 5.118542 5.091928 30 C 4.359229 4.386267 3.844259 4.417088 4.634285 31 C 3.669146 3.103769 2.557283 3.122677 3.614986 32 H 3.131435 4.463971 5.221958 6.637854 7.638961 33 H 1.080374 2.860666 3.597865 4.874960 5.922383 34 H 4.401356 2.663900 1.930570 2.482075 3.077272 35 H 4.910095 2.738190 2.163838 1.091726 2.153322 36 H 8.162064 5.770297 5.884818 4.952560 5.661560 37 H 8.608943 6.547701 6.810665 6.305301 7.047603 38 H 10.072643 8.327354 8.545164 8.269041 8.869971 39 H 8.617377 7.278237 6.938206 7.076301 7.229224 40 H 6.859527 5.149656 4.633971 4.619267 4.804813 41 H 4.034295 3.830414 2.733403 3.865114 3.816603 42 H 5.526349 6.123470 5.431204 6.168421 6.054746 43 H 4.999833 5.062610 4.689741 5.088637 5.345057 44 H 2.720414 1.089663 2.184899 2.813171 4.225214 45 H 3.297675 1.089281 2.176740 2.737669 4.183382 46 H 6.079505 4.222576 2.784015 2.169331 1.091277 47 H 6.848213 4.710781 3.511999 2.171237 1.091848 48 H 5.883976 4.244498 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717579 3.027147 2.500937 3.716518 1.399110 22 C 5.973066 4.402212 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933603 3.763193 2.452139 2.418940 25 C 4.161015 3.753898 2.487154 3.717392 1.398328 26 C 3.869692 6.254452 5.761964 10.288619 6.767450 27 C 4.877324 7.243319 6.561829 10.530617 7.377981 28 C 6.126864 8.530674 7.910493 11.866269 8.755303 29 C 6.576014 8.989325 8.553994 12.910303 9.549339 30 C 5.870132 8.219034 7.962919 12.723022 9.093148 31 C 4.531432 6.861586 6.611900 11.479369 7.764593 32 H 6.785368 7.984035 7.082169 8.879670 7.163113 33 H 5.739887 7.647410 7.230507 11.273954 8.085408 34 H 2.440856 4.190194 3.175593 7.094740 3.780944 35 H 2.120347 4.267093 4.331987 9.797988 5.703132 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820245 2.742040 2.723899 4.581619 2.158302 38 H 6.858817 5.066169 4.644152 2.672938 3.401457 39 H 6.184474 5.870675 4.631904 2.673274 3.401496 40 H 3.784517 4.022151 2.686834 4.590174 2.148067 41 H 4.899784 7.145639 6.290695 9.775351 6.920509 42 H 7.639175 10.054596 9.629524 13.928275 10.619142 43 H 6.510893 8.775348 8.659502 13.611566 9.864695 44 H 3.387657 5.160726 5.010506 9.858961 6.122998 45 H 2.569504 3.956040 3.547171 8.105977 4.479185 46 H 2.769338 4.791532 4.198232 8.597377 5.102201 47 H 2.685142 4.464769 4.392176 9.447879 5.588095 48 H 3.436932 5.698767 5.407216 10.257772 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031929 9.070957 9.025999 7.925382 6.718710 27 C 8.702524 9.609474 9.366227 8.152174 7.069799 28 C 10.082628 10.990894 10.725153 9.490153 8.430828 29 C 10.839171 11.846391 11.706892 10.527275 9.387422 30 C 10.316654 11.422776 11.445323 10.360646 9.133117 31 C 8.963124 10.092015 10.174031 9.140604 7.882437 32 H 7.931267 8.369767 8.092884 7.334920 6.839201 33 H 9.088234 10.046330 10.106819 9.216452 8.167977 34 H 5.105326 5.995987 5.839456 4.726929 3.539286 35 H 6.797056 8.065466 8.393868 7.543036 6.170824 36 H 2.929230 4.246292 5.260324 5.271260 4.275215 37 H 1.083876 2.131768 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140590 1.082823 41 H 8.263966 9.056671 8.681813 7.414852 6.433375 42 H 11.915888 12.912371 12.744492 11.544449 10.426046 43 H 11.040896 12.199100 12.305223 11.267225 10.007207 44 H 7.076923 8.229139 8.540082 7.772041 6.543532 45 H 5.409953 6.503162 6.798049 6.086301 4.904940 46 H 6.455318 7.445006 7.325325 6.172279 4.940629 47 H 6.782544 7.941404 8.097179 7.135594 5.821558 48 H 7.837348 8.942419 8.944947 7.838011 6.554872 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626641 5.613884 6.430978 7.190906 7.201821 33 H 3.165185 3.687972 4.092625 4.082441 3.605937 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762624 4.037352 4.989103 5.046186 4.094157 36 H 7.308992 8.318970 9.601096 10.029728 9.215614 37 H 8.331610 9.142678 10.508542 11.151164 10.504492 38 H 10.046254 10.630519 12.013687 12.839150 12.369051 39 H 8.149363 8.192207 9.477663 10.607361 10.582108 40 H 5.905096 6.139547 7.478526 8.484815 8.322951 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739795 3.987829 4.920181 4.975283 4.040014 45 H 3.460993 4.488566 5.708035 6.129144 5.423378 46 H 3.319645 3.649084 4.727908 5.433661 5.217472 47 H 4.007904 4.724305 5.633943 5.957158 5.405169 48 H 2.671986 3.194758 3.927423 4.236655 3.850511 31 32 33 34 35 31 C 0.000000 32 H 6.467270 0.000000 33 H 3.108955 4.161364 0.000000 34 H 4.434619 5.022920 4.980544 0.000000 35 H 2.827856 7.126655 4.780458 3.484033 0.000000 36 H 7.860838 8.794884 8.574619 5.230830 5.211450 37 H 9.129061 8.392384 9.261772 5.633119 6.806456 38 H 11.022869 9.122448 10.880932 7.018196 8.931573 39 H 9.437866 7.381473 9.493019 5.012921 8.081819 40 H 7.130832 6.478659 7.590244 2.756952 5.632914 41 H 3.363411 5.279534 4.250977 3.182695 4.521243 42 H 3.383811 7.969335 4.846791 6.933345 6.052369 43 H 2.132492 7.987637 4.103465 6.554138 4.562654 44 H 2.799889 5.158748 2.678222 3.644681 2.561448 45 H 4.098894 4.602182 3.784174 2.559232 3.028731 46 H 4.242273 7.414808 6.258640 2.653982 3.060111 47 H 4.428918 8.595975 6.840327 3.882234 2.514209 48 H 3.069603 7.888030 5.750207 3.754950 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316992 0.000000 38 H 4.708602 2.455996 0.000000 39 H 6.282677 4.951682 4.298159 0.000000 40 H 4.744354 4.292281 4.950942 2.470237 0.000000 41 H 8.221588 8.815394 10.100077 7.352255 5.457160 42 H 11.090998 12.233421 13.910318 11.583530 9.503184 43 H 9.723061 11.144915 13.113501 11.541523 9.239425 44 H 6.056386 7.087484 9.033001 8.286902 6.107809 45 H 4.864507 5.513154 7.319013 6.656175 4.598698 46 H 5.799093 6.885522 8.468987 6.399537 4.061852 47 H 5.351741 6.962990 8.869536 7.555279 5.164316 48 H 6.691932 8.110881 9.929652 8.105663 5.719874 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478590 5.974385 4.513722 0.000000 45 H 4.571399 7.186902 6.069417 1.770147 0.000000 46 H 3.490848 6.387394 6.050844 4.763309 4.411459 47 H 4.893557 6.870285 5.983381 4.909283 4.829053 48 H 3.557918 5.131730 4.545112 4.417893 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724515 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4532543630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000006 0.000008 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2262. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2808 2689. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000078 0.000000689 0.000000254 2 9 0.000000359 0.000001101 0.000000654 3 9 -0.000000359 0.000000409 -0.000000065 4 8 -0.000000130 -0.000000032 -0.000000097 5 7 0.000000693 -0.000000167 0.000000399 6 7 0.000000635 -0.000000550 0.000000174 7 7 0.000001074 -0.000000457 0.000000474 8 7 -0.000000178 0.000000061 -0.000000074 9 7 -0.000000489 -0.000002080 -0.000001129 10 6 0.000000934 -0.000000782 0.000000273 11 6 0.000000902 -0.000000179 0.000000586 12 6 0.000000508 0.000000189 0.000000387 13 6 0.000000052 0.000000349 0.000000157 14 6 -0.000000175 0.000000644 0.000000139 15 6 -0.000000592 0.000000831 -0.000000060 16 6 -0.000000107 0.000000423 0.000000135 17 6 -0.000000094 0.000000232 0.000000030 18 6 -0.000000151 -0.000000050 -0.000000218 19 6 -0.000000394 -0.000001778 -0.000000927 20 6 -0.000000231 -0.000000511 -0.000000341 21 6 -0.000000116 -0.000000687 -0.000000333 22 6 -0.000000165 -0.000001099 -0.000000531 23 6 -0.000000357 -0.000001327 -0.000000759 24 6 -0.000000478 -0.000001149 -0.000000756 25 6 -0.000000431 -0.000000743 -0.000000575 26 6 0.000000001 0.000000552 0.000000242 27 6 -0.000000147 0.000000377 0.000000035 28 6 -0.000000179 0.000000584 0.000000109 29 6 -0.000000030 0.000000954 0.000000356 30 6 0.000000160 0.000001130 0.000000535 31 6 0.000000150 0.000000945 0.000000472 32 1 0.000000994 -0.000001120 0.000000189 33 1 0.000000905 0.000000214 0.000000652 34 1 -0.000000172 -0.000000140 -0.000000148 35 1 -0.000000027 0.000000937 0.000000345 36 1 -0.000000051 0.000000230 0.000000056 37 1 0.000000050 -0.000000526 -0.000000166 38 1 -0.000000068 -0.000001244 -0.000000511 39 1 -0.000000634 -0.000001327 -0.000000930 40 1 -0.000000528 -0.000000601 -0.000000572 41 1 -0.000000285 0.000000087 -0.000000150 42 1 -0.000000049 0.000001103 0.000000400 43 1 0.000000285 0.000001421 0.000000731 44 1 0.000000628 0.000000463 0.000000579 45 1 0.000000512 0.000000032 0.000000335 46 1 -0.000000756 0.000000548 -0.000000269 47 1 -0.000000757 0.000001033 -0.000000075 48 1 -0.000000631 0.000001015 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000027 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 98 144 DE= -3.82D-11 DEPred=-4.45D-11 R= 8.58D-01 Trust test= 8.58D-01 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00282 0.00304 0.00453 0.00536 0.00635 Eigenvalues --- 0.00883 0.01056 0.01335 0.01619 0.01672 Eigenvalues --- 0.01846 0.01973 0.02125 0.02135 0.02165 Eigenvalues --- 0.02178 0.02193 0.02223 0.02232 0.02238 Eigenvalues --- 0.02243 0.02253 0.02265 0.02274 0.02287 Eigenvalues --- 0.02297 0.02312 0.02328 0.02381 0.02523 Eigenvalues --- 0.02548 0.02990 0.03282 0.03582 0.04421 Eigenvalues --- 0.04822 0.05124 0.05282 0.05530 0.05583 Eigenvalues --- 0.05751 0.05997 0.06737 0.07059 0.07449 Eigenvalues --- 0.08470 0.08538 0.08749 0.09801 0.12970 Eigenvalues --- 0.15120 0.15740 0.15952 0.15961 0.15984 Eigenvalues --- 0.15996 0.16001 0.16003 0.16004 0.16017 Eigenvalues --- 0.16038 0.16140 0.16703 0.17418 0.18171 Eigenvalues --- 0.19417 0.19673 0.21859 0.22016 0.22311 Eigenvalues --- 0.22708 0.23074 0.23326 0.23639 0.23946 Eigenvalues --- 0.24139 0.24628 0.24966 0.25002 0.25030 Eigenvalues --- 0.25318 0.25684 0.25825 0.26421 0.27069 Eigenvalues --- 0.28657 0.29458 0.30110 0.30463 0.32561 Eigenvalues --- 0.33089 0.33794 0.34307 0.34634 0.34720 Eigenvalues --- 0.34835 0.35034 0.35125 0.35268 0.35525 Eigenvalues --- 0.35543 0.35583 0.35602 0.35701 0.35752 Eigenvalues --- 0.35982 0.36076 0.36200 0.36462 0.37340 Eigenvalues --- 0.38695 0.40796 0.42017 0.42741 0.43443 Eigenvalues --- 0.43743 0.44386 0.46002 0.46142 0.46760 Eigenvalues --- 0.47287 0.47382 0.47700 0.47855 0.48438 Eigenvalues --- 0.48760 0.48965 0.51778 0.52061 0.52201 Eigenvalues --- 0.52960 0.54024 0.55821 0.59881 0.63107 Eigenvalues --- 0.66998 0.72195 1.31082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.60865115D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.81901146D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 -0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 -0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 -0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.734805D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978056 7.926409 6.673587 2 9 0 -1.989416 10.819164 2.821707 3 9 0 2.367573 9.376286 -0.054892 4 8 0 1.084482 8.418443 4.469835 5 7 0 1.125872 11.197407 5.089308 6 7 0 2.143096 10.918411 5.935864 7 7 0 2.702432 12.622699 4.566929 8 7 0 -0.492323 7.381530 6.489977 9 7 0 3.769274 4.254734 11.990180 10 6 0 3.060286 11.796364 5.583942 11 6 0 1.480554 12.212787 4.284068 12 6 0 -0.101833 10.427946 5.115858 13 6 0 -0.055093 9.191359 4.179645 14 6 0 -1.351172 8.339219 4.373843 15 6 0 -1.368879 7.117870 3.443960 16 6 0 -1.478313 7.879552 5.803318 17 6 0 -2.193845 7.228688 8.034135 18 6 0 -0.874524 7.012764 7.765487 19 6 0 2.985384 4.722552 11.278677 20 6 0 0.121030 6.429869 8.682280 21 6 0 -0.114486 6.371365 10.060184 22 6 0 0.818190 5.810057 10.914168 23 6 0 2.013893 5.301907 10.397290 24 6 0 2.264449 5.361985 9.023824 25 6 0 1.322523 5.922469 8.178016 26 6 0 0.069754 9.649393 2.729936 27 6 0 1.178922 9.295020 1.966152 28 6 0 1.283338 9.734475 0.658319 29 6 0 0.320492 10.524936 0.057867 30 6 0 -0.791307 10.885719 0.808376 31 6 0 -0.893042 10.445739 2.114683 32 1 0 4.018736 11.847719 6.081357 33 1 0 0.825721 12.618012 3.526311 34 1 0 0.912955 7.973629 5.322936 35 1 0 -2.207703 8.974699 4.140635 36 1 0 -2.744112 7.002897 8.934744 37 1 0 -1.027597 6.782108 10.475282 38 1 0 0.628834 5.770807 11.980413 39 1 0 3.191752 4.967841 8.624690 40 1 0 1.511318 5.963694 7.112576 41 1 0 1.953980 8.677622 2.398861 42 1 0 0.440837 10.847481 -0.969072 43 1 0 -1.579814 11.502653 0.394567 44 1 0 -0.929716 11.081082 4.841287 45 1 0 -0.240088 10.104671 6.146835 46 1 0 -0.486702 6.499199 3.616867 47 1 0 -2.259818 6.513973 3.627445 48 1 0 -1.377198 7.427804 2.397705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917562 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647885 4.234222 4.799681 0.000000 5 N 5.481934 3.871705 5.596525 2.847473 0.000000 6 N 5.976831 5.175469 6.190128 3.085409 1.352495 7 N 7.665578 5.320900 5.657963 4.505881 2.188579 8 N 2.551367 5.245457 7.415751 2.764502 4.375082 9 N 9.342045 12.661562 13.163541 9.005563 10.139543 10 C 7.254340 5.838180 6.175198 4.068831 2.084555 11 C 6.630388 4.015144 5.259193 3.819480 1.343580 12 C 4.117871 2.996523 5.825857 2.421320 1.449150 13 C 4.045189 2.869731 4.882091 1.407210 2.499279 14 C 2.847101 2.994430 5.875225 2.438831 3.849269 15 C 3.697793 3.804188 5.594951 2.960217 5.057032 16 C 1.734587 4.218122 7.165869 2.938792 4.277821 17 C 1.718397 6.332670 9.531582 4.986700 5.953424 18 C 2.540047 6.338188 8.789525 4.083498 5.354882 19 C 8.187440 11.551522 12.267383 7.977052 9.148214 20 C 3.984823 7.620119 9.490337 4.756822 6.053807 21 C 4.699705 8.700220 10.839969 6.072895 7.038379 22 C 6.072311 9.922788 11.637819 6.957299 7.940227 23 C 6.758219 10.190979 11.223803 6.761014 7.982492 24 C 6.291560 9.292062 9.927150 5.610086 7.129440 25 C 4.977354 7.977256 8.988979 4.476288 6.115862 26 C 5.273538 2.370014 3.620750 2.360542 3.013033 27 C 6.427558 3.618475 2.346085 2.654380 3.657321 28 C 7.590259 4.070346 1.346305 4.037219 4.668900 29 C 7.835848 3.614009 2.350033 4.948380 5.139675 30 C 6.923878 2.343800 3.605848 4.797116 4.700968 31 C 5.610518 1.356969 4.059852 3.683378 3.672793 32 H 8.042544 6.912390 6.818201 4.792367 3.126616 33 H 6.810668 3.414282 5.070612 4.312027 2.133346 34 H 4.119036 4.772523 5.744945 0.977273 3.239239 35 H 2.847490 2.277998 6.220681 3.355037 4.117419 36 H 2.453657 7.245873 10.610177 6.049571 6.881720 37 H 4.423415 8.706327 11.364044 6.572964 7.289788 38 H 6.768950 10.780679 12.683503 7.976614 8.785350 39 H 7.115227 9.734326 9.769790 5.797419 7.454817 40 H 4.919293 7.364937 7.984457 3.632088 5.624406 41 H 6.569823 4.507258 2.584588 2.261003 3.778040 42 H 8.867454 4.502992 2.590840 5.991345 6.107020 43 H 7.360074 2.554592 4.506142 5.763561 5.427200 44 H 4.183896 2.295707 6.144185 3.359258 2.073761 45 H 3.538186 3.824542 6.766968 2.722164 2.044085 46 H 4.193722 4.642470 5.468668 2.622913 5.180892 47 H 3.433631 4.388280 6.570022 3.939666 5.961082 48 H 4.592877 3.472163 4.882123 3.366742 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445447 6.432295 0.000000 9 N 9.148978 11.236799 7.628257 0.000000 10 C 1.317531 1.358383 5.738701 9.920622 0.000000 11 C 2.200636 1.319478 5.665626 11.311631 2.087733 12 C 2.439810 3.603078 3.364718 10.017500 3.477164 13 C 3.301371 4.419053 2.967201 10.000025 4.296939 14 C 4.615414 5.900609 2.476451 10.045425 5.733860 15 C 5.743489 6.938283 3.180580 10.374779 6.788618 16 C 4.729359 6.442417 1.300655 8.885592 5.999035 17 C 6.068431 8.067862 2.302816 7.749419 7.380583 18 C 5.263804 7.382192 1.381663 6.857085 6.566940 19 C 8.224583 10.370147 6.488163 1.157399 9.081544 20 C 5.637248 7.870890 2.467399 5.383595 6.858440 21 C 6.540820 8.785788 3.729554 4.825827 7.716640 22 C 7.254941 9.499995 4.874468 3.505100 8.323111 23 C 7.173990 9.384092 5.086555 2.591376 8.151149 24 C 6.357994 8.530751 4.254260 3.505678 7.339440 25 C 5.537149 7.735450 2.876109 4.827062 6.652194 26 C 4.023323 4.375623 4.426854 11.337589 4.658123 27 C 4.395866 4.489830 5.188400 11.515014 4.783791 28 C 5.476620 5.062893 6.534336 12.830375 5.627672 29 C 6.166649 5.514153 7.205117 13.913649 6.297659 30 C 5.907870 5.417567 6.682015 13.776850 6.202425 31 C 4.903364 4.866220 5.356598 12.553533 5.430354 32 H 2.098286 2.150987 6.361090 9.624440 1.081058 33 H 3.229561 2.145914 6.159650 12.257487 3.146780 34 H 3.249719 5.038614 1.920253 8.151128 4.392318 35 H 5.092182 6.131807 3.316643 10.936987 6.147897 36 H 6.943294 8.962411 3.345266 7.701446 8.239917 37 H 6.911484 9.106824 4.065523 5.629609 8.110410 38 H 8.082536 10.305726 5.830636 3.487253 9.117792 39 H 6.613528 8.677657 4.894416 3.488349 7.476107 40 H 5.131571 7.227823 2.532285 5.640029 6.225437 41 H 4.191335 4.563368 4.939785 10.716838 4.592952 42 H 7.112022 6.238069 8.277742 14.915932 7.120666 43 H 6.701296 6.082822 7.437762 14.683437 6.967525 44 H 3.265996 3.955294 4.073840 10.944688 4.121077 45 H 2.527103 4.182701 2.756241 9.189201 3.751152 46 H 5.641190 6.969250 3.005545 9.657294 6.671617 47 H 6.641801 7.926102 3.474303 10.554120 7.748228 48 H 6.090597 6.952398 4.187103 11.338877 6.994833 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390891 1.551717 0.000000 14 C 4.799089 2.544447 1.563226 0.000000 15 C 5.897731 3.918833 2.562542 1.535152 0.000000 16 C 5.462595 2.976846 2.526402 1.506936 2.481674 17 C 7.239161 4.809168 4.825290 3.916773 4.665035 18 C 6.686322 4.391019 4.275044 3.672863 4.350980 19 C 10.358218 8.947780 8.922499 8.919794 9.277928 20 C 7.391530 5.362243 5.284938 4.937168 5.489369 21 C 8.368386 6.395496 6.522011 6.142989 6.775337 22 C 9.240774 7.469386 7.586146 7.340207 7.892886 23 C 9.242088 7.658073 7.620212 7.538623 7.942900 24 C 8.367392 6.821689 6.596244 6.599920 6.886151 25 C 7.399723 5.630712 5.345132 5.240330 5.575295 26 C 3.313106 2.515594 1.525464 2.537325 2.998017 27 C 3.738594 3.583923 2.536354 3.621037 3.662675 28 C 4.396246 4.719031 3.806062 4.763664 4.651953 29 C 4.696314 5.076519 4.348397 5.118542 5.091925 30 C 4.359232 4.386267 3.844259 4.417088 4.634283 31 C 3.669148 3.103769 2.557283 3.122677 3.614984 32 H 3.131435 4.463971 5.221957 6.637852 7.638961 33 H 1.080374 2.860665 3.597864 4.874960 5.922382 34 H 4.401350 2.663898 1.930569 2.482077 3.077278 35 H 4.910095 2.738188 2.163838 1.091726 2.153322 36 H 8.162079 5.770310 5.884823 4.952560 5.661554 37 H 8.608961 6.547716 6.810675 6.305303 7.047602 38 H 10.072649 8.327360 8.545169 8.269043 8.869976 39 H 8.617334 7.278211 6.938194 7.076302 7.229242 40 H 6.859488 5.149630 4.633956 4.619267 4.804831 41 H 4.034294 3.830415 2.733403 3.865113 3.816602 42 H 5.526351 6.123470 5.431204 6.168421 6.054744 43 H 4.999836 5.062609 4.689741 5.088637 5.345055 44 H 2.720414 1.089663 2.184900 2.813172 4.225214 45 H 3.297675 1.089281 2.176740 2.737668 4.183381 46 H 6.079502 4.222576 2.784013 2.169330 1.091277 47 H 6.848213 4.710781 3.511998 2.171237 1.091848 48 H 5.883976 4.244498 2.834325 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473568 4.226196 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933604 3.763194 2.452139 2.418940 25 C 4.161015 3.753899 2.487154 3.717392 1.398328 26 C 3.869693 6.254456 5.761965 10.288616 6.767449 27 C 4.877324 7.243321 6.561830 10.530616 7.377981 28 C 6.126865 8.530676 7.910494 11.866269 8.755303 29 C 6.576015 8.989327 8.553995 12.910302 9.549339 30 C 5.870133 8.219038 7.962920 12.723019 9.093147 31 C 4.531433 6.861590 6.611902 11.479366 7.764592 32 H 6.785367 7.984044 7.082166 8.879637 7.163101 33 H 5.739890 7.647422 7.230508 11.273934 8.085402 34 H 2.440857 4.190196 3.175594 7.094738 3.780944 35 H 2.120347 4.267093 4.331986 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820246 2.742037 2.723899 4.581619 2.158303 38 H 6.858818 5.066167 4.644152 2.672939 3.401457 39 H 6.184473 5.870676 4.631904 2.673275 3.401496 40 H 3.784517 4.022154 2.686835 4.590174 2.148067 41 H 4.899783 7.145640 6.290696 9.775351 6.920510 42 H 7.639176 10.054598 9.629525 13.928274 10.619142 43 H 6.510895 8.775352 8.659503 13.611563 9.864695 44 H 3.387662 5.160740 5.010509 9.858950 6.122996 45 H 2.569506 3.956052 3.547172 8.105965 4.479181 46 H 2.769338 4.791528 4.198237 8.597394 5.102211 47 H 2.685140 4.464760 4.392177 9.447893 5.588101 48 H 3.436932 5.698763 5.407219 10.257786 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398244 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031933 9.070960 9.025997 7.925375 6.718703 27 C 8.702529 9.609478 9.366227 8.152169 7.069793 28 C 10.082633 10.990899 10.725153 9.490148 8.430822 29 C 10.839175 11.846395 11.706891 10.527270 9.387417 30 C 10.316658 11.422778 11.445321 10.360640 9.133111 31 C 8.963128 10.092017 10.174028 9.140598 7.882430 32 H 7.931270 8.369762 8.092856 7.334874 6.839161 33 H 9.088239 10.046329 10.106804 9.216425 8.167953 34 H 5.105331 5.995990 5.839454 4.726921 3.539277 35 H 6.797055 8.065466 8.393867 7.543034 6.170822 36 H 2.929228 4.246290 5.260325 5.271262 4.275217 37 H 1.083876 2.131768 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263972 9.056676 8.681814 7.414847 6.433369 42 H 11.915892 12.912375 12.744492 11.544444 10.426041 43 H 11.040899 12.199101 12.305220 11.267219 10.007202 44 H 7.076929 8.229141 8.540073 7.772024 6.543517 45 H 5.409958 6.503163 6.798039 6.086282 4.904922 46 H 6.455324 7.445015 7.325341 6.172298 4.940647 47 H 6.782545 7.941408 8.097191 7.135613 5.821575 48 H 7.837352 8.942425 8.944959 7.838025 6.554885 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626643 5.613887 6.430983 7.190910 7.201825 33 H 3.165185 3.687970 4.092624 4.082441 3.605938 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762625 4.037352 4.989103 5.046187 4.094158 36 H 7.308996 8.318972 9.601098 10.029731 9.215618 37 H 8.331619 9.142687 10.508551 11.151172 10.504500 38 H 10.046259 10.630526 12.013694 12.839156 12.369056 39 H 8.149352 8.192197 9.477654 10.607352 10.582098 40 H 5.905084 6.139536 7.478516 8.484806 8.322941 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739794 3.987828 4.920180 4.975281 4.040012 45 H 3.460993 4.488567 5.708036 6.129144 5.423377 46 H 3.319641 3.649079 4.727903 5.433655 5.217467 47 H 4.007903 4.724304 5.633942 5.957157 5.405168 48 H 2.671986 3.194758 3.927422 4.236653 3.850508 31 32 33 34 35 31 C 0.000000 32 H 6.467272 0.000000 33 H 3.108956 4.161364 0.000000 34 H 4.434619 5.022913 4.980539 0.000000 35 H 2.827857 7.126654 4.780459 3.484033 0.000000 36 H 7.860843 8.794897 8.574635 5.230833 5.211450 37 H 9.129069 8.392405 9.261790 5.633128 6.806457 38 H 11.022873 9.122453 10.880938 7.018201 8.931572 39 H 9.437855 7.381407 9.492981 5.012909 8.081818 40 H 7.130822 6.478604 7.590210 2.756935 5.632913 41 H 3.363411 5.279536 4.250974 3.182695 4.521243 42 H 3.383811 7.969340 4.846791 6.933346 6.052371 43 H 2.132492 7.987641 4.103467 6.554138 4.562655 44 H 2.799888 5.158748 2.678222 3.644679 2.561448 45 H 4.098893 4.602183 3.784174 2.559230 3.028727 46 H 4.242270 7.414806 6.258636 2.653988 3.060110 47 H 4.428918 8.595974 6.840327 3.882238 2.514210 48 H 3.069600 7.888031 5.750205 3.754957 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316987 0.000000 38 H 4.708600 2.455996 0.000000 39 H 6.282679 4.951682 4.298160 0.000000 40 H 4.744357 4.292282 4.950942 2.470237 0.000000 41 H 8.221589 8.815403 10.100085 7.352244 5.457148 42 H 11.091001 12.233429 13.910325 11.583522 9.503176 43 H 9.723066 11.144922 13.113505 11.541514 9.239416 44 H 6.056402 7.087500 9.033007 8.286878 6.107787 45 H 4.864522 5.513170 7.319019 6.656148 4.598670 46 H 5.799088 6.885525 8.468995 6.399560 4.061875 47 H 5.351730 6.962983 8.869537 7.555303 5.164341 48 H 6.691926 8.110881 9.929657 8.105681 5.719891 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478589 5.974383 4.513720 0.000000 45 H 4.571401 7.186902 6.069415 1.770147 0.000000 46 H 3.490844 6.387388 6.050840 4.763309 4.411460 47 H 4.893556 6.870284 5.983380 4.909284 4.829052 48 H 3.557920 5.131728 4.545108 4.417892 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299189 0.0724517 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4533006289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000006 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2770. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3426 1988. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1283 220. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000134 0.000000757 0.000000208 2 9 0.000000356 0.000001079 0.000000625 3 9 -0.000000356 0.000000424 -0.000000065 4 8 -0.000000186 -0.000000039 -0.000000039 5 7 0.000000703 -0.000000003 0.000000180 6 7 0.000000823 -0.000000505 0.000000404 7 7 0.000000845 -0.000000434 0.000000531 8 7 -0.000000141 -0.000000061 -0.000000120 9 7 -0.000000454 -0.000002130 -0.000001102 10 6 0.000000936 -0.000000987 0.000000283 11 6 0.000001073 -0.000000006 0.000000453 12 6 0.000000308 -0.000000101 0.000000393 13 6 0.000000133 0.000000505 0.000000035 14 6 -0.000000283 0.000000429 0.000000245 15 6 -0.000000479 0.000000894 -0.000000035 16 6 -0.000000371 0.000000627 -0.000000066 17 6 -0.000000158 0.000000306 0.000000007 18 6 -0.000000147 -0.000000087 -0.000000108 19 6 -0.000000536 -0.000001678 -0.000001046 20 6 -0.000000182 -0.000000523 -0.000000268 21 6 -0.000000075 -0.000000641 -0.000000371 22 6 0.000000060 -0.000001156 -0.000000579 23 6 -0.000000418 -0.000001318 -0.000000711 24 6 -0.000000502 -0.000001221 -0.000000616 25 6 -0.000000429 -0.000000804 -0.000000555 26 6 -0.000000065 0.000000540 0.000000283 27 6 -0.000000157 0.000000426 0.000000024 28 6 -0.000000135 0.000000551 0.000000200 29 6 -0.000000067 0.000000965 0.000000325 30 6 0.000000164 0.000001123 0.000000504 31 6 0.000000209 0.000000927 0.000000598 32 1 0.000000968 -0.000001094 0.000000174 33 1 0.000000901 0.000000155 0.000000685 34 1 -0.000000128 -0.000000144 -0.000000175 35 1 -0.000000038 0.000000915 0.000000350 36 1 -0.000000014 0.000000241 0.000000066 37 1 0.000000053 -0.000000454 -0.000000169 38 1 -0.000000039 -0.000001194 -0.000000537 39 1 -0.000000691 -0.000001380 -0.000000930 40 1 -0.000000573 -0.000000625 -0.000000610 41 1 -0.000000264 0.000000098 -0.000000163 42 1 -0.000000058 0.000001104 0.000000397 43 1 0.000000279 0.000001408 0.000000709 44 1 0.000000649 0.000000489 0.000000564 45 1 0.000000560 0.000000062 0.000000387 46 1 -0.000000799 0.000000532 -0.000000298 47 1 -0.000000778 0.000001016 -0.000000082 48 1 -0.000000631 0.000001011 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002130 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000088 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 98 145 DE= 1.09D-11 DEPred=-4.73D-12 R=-2.31D+00 Trust test=-2.31D+00 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00200 0.00305 0.00441 0.00467 0.00558 Eigenvalues --- 0.00883 0.01047 0.01336 0.01587 0.01673 Eigenvalues --- 0.01845 0.01974 0.02125 0.02135 0.02162 Eigenvalues --- 0.02177 0.02192 0.02222 0.02232 0.02238 Eigenvalues --- 0.02243 0.02254 0.02265 0.02274 0.02287 Eigenvalues --- 0.02297 0.02309 0.02316 0.02370 0.02522 Eigenvalues --- 0.02540 0.03012 0.03293 0.03581 0.04413 Eigenvalues --- 0.04823 0.05074 0.05292 0.05531 0.05581 Eigenvalues --- 0.05751 0.05984 0.06737 0.07060 0.07378 Eigenvalues --- 0.08471 0.08538 0.08801 0.09819 0.12972 Eigenvalues --- 0.15120 0.15743 0.15960 0.15964 0.15985 Eigenvalues --- 0.15996 0.16001 0.16003 0.16004 0.16017 Eigenvalues --- 0.16038 0.16140 0.16713 0.17440 0.18256 Eigenvalues --- 0.19458 0.19649 0.21870 0.22017 0.22408 Eigenvalues --- 0.22636 0.23061 0.23316 0.23656 0.23974 Eigenvalues --- 0.24153 0.24625 0.24965 0.25006 0.25033 Eigenvalues --- 0.25321 0.25656 0.25827 0.26496 0.27100 Eigenvalues --- 0.28653 0.29455 0.30108 0.30458 0.32664 Eigenvalues --- 0.33089 0.33796 0.34314 0.34634 0.34721 Eigenvalues --- 0.34835 0.35039 0.35150 0.35267 0.35525 Eigenvalues --- 0.35543 0.35583 0.35602 0.35714 0.35752 Eigenvalues --- 0.35983 0.36077 0.36199 0.36466 0.37353 Eigenvalues --- 0.38789 0.40816 0.42048 0.42742 0.43439 Eigenvalues --- 0.43734 0.44390 0.45999 0.46143 0.46763 Eigenvalues --- 0.47294 0.47384 0.47697 0.47858 0.48442 Eigenvalues --- 0.48775 0.48965 0.51860 0.52061 0.52231 Eigenvalues --- 0.52967 0.54036 0.55856 0.59906 0.63191 Eigenvalues --- 0.67012 0.74999 1.31156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.01030827D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.22300 0.77700 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 -0.00000 -0.00000 0.00000 -0.00000 2.54415 R5 2.65924 0.00000 -0.00000 0.00000 0.00000 2.65924 R6 1.84678 -0.00000 -0.00000 0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 -0.00000 0.00000 2.55584 R8 2.53900 0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 0.00000 -0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 0.00000 -0.00000 0.00000 -0.00000 2.18717 R16 2.04290 -0.00000 -0.00000 0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 -0.00000 0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 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-0.00028 D98 -3.13392 0.00000 -0.00000 -0.00000 -0.00000 -3.13392 D99 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D100 0.00427 0.00000 -0.00000 0.00000 -0.00000 0.00427 D101 -3.12672 0.00000 0.00000 0.00000 0.00000 -3.12672 D102 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D103 0.00018 0.00000 -0.00000 -0.00000 -0.00000 0.00018 D104 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D105 -0.01164 -0.00000 -0.00000 -0.00000 -0.00000 -0.01164 D106 3.12677 -0.00000 0.00000 -0.00000 0.00000 3.12677 D107 -3.13827 -0.00000 0.00000 -0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14090 -0.00000 0.00000 -0.00000 0.00000 3.14090 D110 -0.00036 -0.00000 -0.00000 -0.00000 -0.00000 -0.00036 D111 -0.00074 0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D112 3.14118 0.00000 -0.00000 -0.00000 -0.00000 3.14118 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D116 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D117 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 -0.00000 0.00000 -0.00000 -3.14144 D120 0.00061 0.00000 0.00000 -0.00000 0.00000 0.00061 D121 3.13817 0.00000 -0.00000 0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 -0.00000 0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 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 0.000012 0.000004 NO Predicted change in Energy=-2.410248D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978051 7.926424 6.673592 2 9 0 -1.989418 10.819158 2.821703 3 9 0 2.367581 9.376290 -0.054887 4 8 0 1.084484 8.418447 4.469839 5 7 0 1.125865 11.197414 5.089306 6 7 0 2.143090 10.918422 5.935863 7 7 0 2.702419 12.622712 4.566927 8 7 0 -0.492322 7.381528 6.489976 9 7 0 3.769268 4.254713 11.990174 10 6 0 3.060276 11.796379 5.583941 11 6 0 1.480544 12.212795 4.284066 12 6 0 -0.101837 10.427948 5.115858 13 6 0 -0.055092 9.191360 4.179646 14 6 0 -1.351169 8.339217 4.373843 15 6 0 -1.368870 7.117865 3.443963 16 6 0 -1.478311 7.879554 5.803319 17 6 0 -2.193841 7.228702 8.034140 18 6 0 -0.874521 7.012768 7.765488 19 6 0 2.985380 4.722535 11.278672 20 6 0 0.121031 6.429868 8.682281 21 6 0 -0.114478 6.371376 10.060186 22 6 0 0.818197 5.810063 10.914168 23 6 0 2.013891 5.301896 10.397287 24 6 0 2.264439 5.361962 9.023819 25 6 0 1.322515 5.922451 8.178013 26 6 0 0.069756 9.649393 2.729937 27 6 0 1.178926 9.295022 1.966155 28 6 0 1.283342 9.734477 0.658322 29 6 0 0.320495 10.524934 0.057867 30 6 0 -0.791306 10.885714 0.808373 31 6 0 -0.893042 10.445736 2.114681 32 1 0 4.018726 11.847738 6.081356 33 1 0 0.825710 12.618016 3.526309 34 1 0 0.912957 7.973631 5.322938 35 1 0 -2.207702 8.974693 4.140632 36 1 0 -2.744106 7.002918 8.934752 37 1 0 -1.027581 6.782134 10.475286 38 1 0 0.628847 5.770823 11.980415 39 1 0 3.191735 4.967803 8.624683 40 1 0 1.511304 5.963666 7.112571 41 1 0 1.953985 8.677627 2.398866 42 1 0 0.440841 10.847478 -0.969072 43 1 0 -1.579814 11.502645 0.394563 44 1 0 -0.929722 11.081080 4.841285 45 1 0 -0.240090 10.104673 6.146834 46 1 0 -0.486693 6.499196 3.616875 47 1 0 -2.259809 6.513967 3.627447 48 1 0 -1.377186 7.427796 2.397707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917556 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647882 4.234222 4.799681 0.000000 5 N 5.481921 3.871704 5.596524 2.847474 0.000000 6 N 5.976820 5.175468 6.190126 3.085409 1.352495 7 N 7.665566 5.320898 5.657963 4.505883 2.188579 8 N 2.551367 5.245458 7.415750 2.764503 4.375088 9 N 9.342045 12.661567 13.163540 9.005565 10.139559 10 C 7.254328 5.838179 6.175196 4.068833 2.084555 11 C 6.630375 4.015142 5.259193 3.819482 1.343580 12 C 4.117859 2.996523 5.825857 2.421320 1.449150 13 C 4.045184 2.869730 4.882091 1.407210 2.499279 14 C 2.847101 2.994430 5.875225 2.438832 3.849270 15 C 3.697801 3.804189 5.594953 2.960216 5.057032 16 C 1.734587 4.218120 7.165869 2.938792 4.277820 17 C 1.718397 6.332666 9.531582 4.986698 5.953416 18 C 2.540047 6.338187 8.789524 4.083497 5.354882 19 C 8.187439 11.551526 12.267382 7.977054 9.148229 20 C 3.984823 7.620120 9.490337 4.756822 6.053813 21 C 4.699706 8.700218 10.839964 6.072890 7.038376 22 C 6.072311 9.922788 11.637815 6.957296 7.940228 23 C 6.758219 10.190983 11.223801 6.761015 7.982505 24 C 6.291560 9.292068 9.927153 5.610092 7.129463 25 C 4.977354 7.977261 8.988983 4.476295 6.115882 26 C 5.273534 2.370014 3.620750 2.360542 3.013032 27 C 6.427556 3.618475 2.346085 2.654380 3.657320 28 C 7.590257 4.070346 1.346305 4.037219 4.668898 29 C 7.835846 3.614009 2.350033 4.948380 5.139673 30 C 6.923875 2.343800 3.605848 4.797116 4.700967 31 C 5.610513 1.356969 4.059853 3.683378 3.672792 32 H 8.042532 6.912389 6.818198 4.792369 3.126616 33 H 6.810655 3.414280 5.070613 4.312029 2.133346 34 H 4.119033 4.772523 5.744944 0.977273 3.239243 35 H 2.847489 2.277997 6.220681 3.355038 4.117420 36 H 2.453658 7.245868 10.610176 6.049568 6.881709 37 H 4.423416 8.706321 11.364036 6.572955 7.289774 38 H 6.768950 10.780677 12.683496 7.976608 8.785345 39 H 7.115226 9.734335 9.769796 5.797429 7.454848 40 H 4.919291 7.364944 7.984464 3.632102 5.624436 41 H 6.569823 4.507258 2.584588 2.261003 3.778039 42 H 8.867452 4.502992 2.590840 5.991345 6.107018 43 H 7.360070 2.554592 4.506142 5.763561 5.427198 44 H 4.183880 2.295707 6.144186 3.359258 2.073761 45 H 3.538173 3.824544 6.766967 2.722163 2.044085 46 H 4.193729 4.642472 5.468672 2.622912 5.180893 47 H 3.433644 4.388280 6.570023 3.939666 5.961082 48 H 4.592884 3.472165 4.882123 3.366740 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445454 6.432302 0.000000 9 N 9.148998 11.236822 7.628256 0.000000 10 C 1.317531 1.358383 5.738707 9.920646 0.000000 11 C 2.200636 1.319478 5.665631 11.311650 2.087733 12 C 2.439810 3.603078 3.364722 10.017510 3.477164 13 C 3.301371 4.419053 2.967202 10.000028 4.296939 14 C 4.615415 5.900610 2.476450 10.045424 5.733861 15 C 5.743489 6.938284 3.180574 10.374769 6.788618 16 C 4.729359 6.442416 1.300655 8.885591 5.999035 17 C 6.068424 8.067854 2.302816 7.749418 7.380575 18 C 5.263805 7.382193 1.381662 6.857085 6.566941 19 C 8.224602 10.370168 6.488163 1.157399 9.081565 20 C 5.637256 7.870897 2.467399 5.383595 6.858448 21 C 6.540817 8.785784 3.729553 4.825827 7.716637 22 C 7.254943 9.499997 4.874467 3.505100 8.323113 23 C 7.174006 9.384109 5.086555 2.591376 8.151167 24 C 6.358022 8.530780 4.254260 3.505678 7.339471 25 C 5.537175 7.735475 2.876109 4.827062 6.652221 26 C 4.023321 4.375623 4.426855 11.337591 4.658122 27 C 4.395864 4.489830 5.188400 11.515014 4.783789 28 C 5.476617 5.062892 6.534336 12.830375 5.627669 29 C 6.166646 5.514151 7.205117 13.913650 6.297656 30 C 5.907868 5.417565 6.682015 13.776853 6.202422 31 C 4.903362 4.866218 5.356599 12.553536 5.430352 32 H 2.098287 2.150987 6.361097 9.624468 1.081058 33 H 3.229561 2.145914 6.159655 12.257504 3.146780 34 H 3.249724 5.038619 1.920253 8.151129 4.392324 35 H 5.092184 6.131808 3.316644 10.936988 6.147898 36 H 6.943284 8.962400 3.345266 7.701446 8.239906 37 H 6.911469 9.106809 4.065522 5.629610 8.110394 38 H 8.082532 10.305721 5.830635 3.487252 9.117787 39 H 6.613568 8.677698 4.894416 3.488349 7.476151 40 H 5.131608 7.227859 2.532286 5.640030 6.225477 41 H 4.191333 4.563369 4.939785 10.716838 4.592951 42 H 7.112019 6.238067 8.277742 14.915933 7.120663 43 H 6.701294 6.082820 7.437763 14.683440 6.967522 44 H 3.265996 3.955294 4.073842 10.944698 4.121077 45 H 2.527102 4.182701 2.756246 9.189211 3.751151 46 H 5.641190 6.969253 3.005537 9.657280 6.671618 47 H 6.641802 7.926102 3.474298 10.554108 7.748229 48 H 6.090596 6.952398 4.187098 11.338865 6.994832 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390892 1.551717 0.000000 14 C 4.799090 2.544447 1.563226 0.000000 15 C 5.897732 3.918833 2.562542 1.535151 0.000000 16 C 5.462594 2.976843 2.526401 1.506936 2.481674 17 C 7.239153 4.809160 4.825287 3.916773 4.665039 18 C 6.686323 4.391018 4.275043 3.672862 4.350978 19 C 10.358235 8.947789 8.922502 8.919793 9.277918 20 C 7.391536 5.362246 5.284939 4.937167 5.489364 21 C 8.368382 6.395492 6.522008 6.142987 6.775334 22 C 9.240775 7.469386 7.586145 7.340206 7.892881 23 C 9.242101 7.658081 7.620215 7.538622 7.942891 24 C 8.367416 6.821703 6.596251 6.599920 6.886140 25 C 7.399744 5.630726 5.345138 5.240329 5.575284 26 C 3.313106 2.515593 1.525463 2.537325 2.998018 27 C 3.738594 3.583923 2.536354 3.621037 3.662676 28 C 4.396245 4.719031 3.806062 4.763665 4.651955 29 C 4.696312 5.076519 4.348396 5.118542 5.091927 30 C 4.359230 4.386267 3.844259 4.417088 4.634285 31 C 3.669147 3.103769 2.557283 3.122677 3.614986 32 H 3.131435 4.463971 5.221957 6.637853 7.638961 33 H 1.080374 2.860666 3.597865 4.874961 5.922383 34 H 4.401354 2.663900 1.930570 2.482076 3.077274 35 H 4.910095 2.738190 2.163838 1.091726 2.153322 36 H 8.162068 5.770300 5.884820 4.952560 5.661559 37 H 8.608947 6.547705 6.810667 6.305301 7.047602 38 H 10.072644 8.327356 8.545165 8.269041 8.869972 39 H 8.617368 7.278231 6.938204 7.076301 7.229228 40 H 6.859518 5.149650 4.633967 4.619267 4.804817 41 H 4.034295 3.830414 2.733403 3.865114 3.816602 42 H 5.526349 6.123469 5.431204 6.168421 6.054746 43 H 4.999834 5.062610 4.689741 5.088637 5.345057 44 H 2.720414 1.089663 2.184899 2.813172 4.225214 45 H 3.297675 1.089281 2.176740 2.737669 4.183382 46 H 6.079504 4.222576 2.784015 2.169331 1.091277 47 H 6.848213 4.710781 3.511999 2.171237 1.091848 48 H 5.883976 4.244498 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717579 3.027147 2.500937 3.716518 1.399110 22 C 5.973066 4.402212 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933603 3.763194 2.452139 2.418940 25 C 4.161015 3.753898 2.487154 3.717392 1.398328 26 C 3.869693 6.254453 5.761964 10.288618 6.767449 27 C 4.877324 7.243319 6.561829 10.530617 7.377981 28 C 6.126864 8.530674 7.910493 11.866268 8.755303 29 C 6.576014 8.989325 8.553994 12.910303 9.549339 30 C 5.870132 8.219035 7.962919 12.723021 9.093148 31 C 4.531432 6.861586 6.611901 11.479369 7.764593 32 H 6.785367 7.984037 7.082168 8.879662 7.163110 33 H 5.739888 7.647413 7.230508 11.273949 8.085406 34 H 2.440856 4.190194 3.175593 7.094740 3.780944 35 H 2.120347 4.267093 4.331987 9.797988 5.703131 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820245 2.742039 2.723899 4.581619 2.158302 38 H 6.858817 5.066169 4.644152 2.672938 3.401457 39 H 6.184474 5.870675 4.631904 2.673275 3.401496 40 H 3.784516 4.022152 2.686834 4.590174 2.148067 41 H 4.899784 7.145639 6.290695 9.775351 6.920509 42 H 7.639176 10.054597 9.629524 13.928275 10.619142 43 H 6.510894 8.775349 8.659502 13.611566 9.864695 44 H 3.387659 5.160730 5.010507 9.858959 6.122998 45 H 2.569504 3.956043 3.547171 8.105975 4.479184 46 H 2.769338 4.791531 4.198233 8.597380 5.102203 47 H 2.685142 4.464767 4.392176 9.447882 5.588096 48 H 3.436932 5.698766 5.407217 10.257775 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031929 9.070957 9.025998 7.925380 6.718708 27 C 8.702525 9.609475 9.366227 8.152173 7.069797 28 C 10.082629 10.990895 10.725153 9.490152 8.430826 29 C 10.839171 11.846392 11.706892 10.527274 9.387421 30 C 10.316655 11.422776 11.445322 10.360644 9.133116 31 C 8.963125 10.092015 10.174030 9.140603 7.882435 32 H 7.931267 8.369765 8.092877 7.334909 6.839192 33 H 9.088235 10.046330 10.106816 9.216446 8.167972 34 H 5.105327 5.995987 5.839455 4.726927 3.539284 35 H 6.797056 8.065466 8.393868 7.543036 6.170823 36 H 2.929230 4.246291 5.260324 5.271260 4.275215 37 H 1.083876 2.131768 3.383451 3.867951 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263968 9.056672 8.681813 7.414851 6.433373 42 H 11.915889 12.912372 12.744492 11.544448 10.426045 43 H 11.040897 12.199100 12.305222 11.267224 10.007206 44 H 7.076924 8.229140 8.540081 7.772037 6.543529 45 H 5.409954 6.503162 6.798047 6.086297 4.904937 46 H 6.455319 7.445007 7.325328 6.172283 4.940633 47 H 6.782544 7.941405 8.097182 7.135598 5.821562 48 H 7.837349 8.942420 8.944950 7.838014 6.554875 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626642 5.613885 6.430980 7.190907 7.201823 33 H 3.165185 3.687971 4.092625 4.082441 3.605937 34 H 3.200441 3.617293 4.999641 5.880572 5.636136 35 H 2.762625 4.037352 4.989103 5.046187 4.094157 36 H 7.308993 8.318970 9.601096 10.029729 9.215615 37 H 8.331612 9.142680 10.508544 11.151166 10.504494 38 H 10.046255 10.630521 12.013688 12.839151 12.369052 39 H 8.149360 8.192205 9.477660 10.607359 10.582106 40 H 5.905094 6.139545 7.478524 8.484813 8.322949 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739795 3.987828 4.920181 4.975283 4.040013 45 H 3.460993 4.488566 5.708035 6.129144 5.423378 46 H 3.319644 3.649083 4.727907 5.433659 5.217471 47 H 4.007904 4.724305 5.633943 5.957158 5.405168 48 H 2.671986 3.194758 3.927423 4.236654 3.850510 31 32 33 34 35 31 C 0.000000 32 H 6.467271 0.000000 33 H 3.108955 4.161364 0.000000 34 H 4.434619 5.022918 4.980543 0.000000 35 H 2.827856 7.126655 4.780459 3.484033 0.000000 36 H 7.860839 8.794887 8.574623 5.230831 5.211450 37 H 9.129063 8.392388 9.261776 5.633121 6.806456 38 H 11.022869 9.122448 10.880934 7.018197 8.931573 39 H 9.437863 7.381458 9.493011 5.012918 8.081819 40 H 7.130830 6.478647 7.590237 2.756948 5.632913 41 H 3.363411 5.279535 4.250976 3.182695 4.521243 42 H 3.383811 7.969337 4.846791 6.933346 6.052370 43 H 2.132492 7.987638 4.103466 6.554138 4.562655 44 H 2.799889 5.158748 2.678223 3.644680 2.561448 45 H 4.098894 4.602182 3.784174 2.559232 3.028730 46 H 4.242273 7.414807 6.258639 2.653983 3.060111 47 H 4.428918 8.595975 6.840327 3.882235 2.514209 48 H 3.069602 7.888030 5.750206 3.754951 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316991 0.000000 38 H 4.708602 2.455996 0.000000 39 H 6.282677 4.951682 4.298159 0.000000 40 H 4.744354 4.292281 4.950942 2.470237 0.000000 41 H 8.221588 8.815396 10.100078 7.352252 5.457157 42 H 11.090999 12.233423 13.910320 11.583528 9.503182 43 H 9.723063 11.144917 13.113502 11.541521 9.239423 44 H 6.056390 7.087488 9.033003 8.286897 6.107804 45 H 4.864511 5.513158 7.319014 6.656169 4.598692 46 H 5.799092 6.885523 8.468988 6.399542 4.061857 47 H 5.351738 6.962988 8.869536 7.555284 5.164321 48 H 6.691931 8.110881 9.929653 8.105666 5.719877 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478590 5.974384 4.513721 0.000000 45 H 4.571400 7.186902 6.069416 1.770147 0.000000 46 H 3.490848 6.387392 6.050843 4.763309 4.411459 47 H 4.893557 6.870285 5.983380 4.909283 4.829053 48 H 3.557918 5.131730 4.545111 4.417893 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724516 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4532677620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000004 0.000005 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2601 479. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000045 0.000000664 0.000000216 2 9 0.000000353 0.000001113 0.000000656 3 9 -0.000000365 0.000000403 -0.000000073 4 8 -0.000000160 -0.000000044 -0.000000091 5 7 0.000000724 -0.000000066 0.000000332 6 7 0.000000733 -0.000000565 0.000000266 7 7 0.000000977 -0.000000471 0.000000419 8 7 -0.000000190 0.000000088 -0.000000038 9 7 -0.000000494 -0.000002061 -0.000001134 10 6 0.000000928 -0.000000880 0.000000327 11 6 0.000000885 -0.000000098 0.000000524 12 6 0.000000439 0.000000121 0.000000396 13 6 0.000000084 0.000000394 0.000000131 14 6 -0.000000171 0.000000629 0.000000162 15 6 -0.000000573 0.000000831 -0.000000060 16 6 -0.000000166 0.000000478 0.000000066 17 6 -0.000000070 0.000000205 0.000000021 18 6 -0.000000140 -0.000000080 -0.000000155 19 6 -0.000000349 -0.000001814 -0.000000888 20 6 -0.000000233 -0.000000515 -0.000000343 21 6 -0.000000107 -0.000000721 -0.000000372 22 6 -0.000000192 -0.000001120 -0.000000525 23 6 -0.000000398 -0.000001299 -0.000000763 24 6 -0.000000467 -0.000001111 -0.000000793 25 6 -0.000000447 -0.000000716 -0.000000552 26 6 0.000000006 0.000000545 0.000000241 27 6 -0.000000179 0.000000382 0.000000043 28 6 -0.000000175 0.000000577 0.000000130 29 6 -0.000000028 0.000000955 0.000000347 30 6 0.000000161 0.000001142 0.000000532 31 6 0.000000191 0.000000919 0.000000496 32 1 0.000000992 -0.000001119 0.000000183 33 1 0.000000929 0.000000194 0.000000685 34 1 -0.000000159 -0.000000132 -0.000000164 35 1 -0.000000029 0.000000936 0.000000350 36 1 -0.000000048 0.000000219 0.000000056 37 1 0.000000035 -0.000000543 -0.000000164 38 1 -0.000000068 -0.000001262 -0.000000519 39 1 -0.000000616 -0.000001309 -0.000000921 40 1 -0.000000517 -0.000000584 -0.000000569 41 1 -0.000000288 0.000000084 -0.000000155 42 1 -0.000000050 0.000001105 0.000000399 43 1 0.000000283 0.000001429 0.000000729 44 1 0.000000648 0.000000462 0.000000583 45 1 0.000000519 0.000000043 0.000000343 46 1 -0.000000769 0.000000550 -0.000000277 47 1 -0.000000761 0.000001029 -0.000000075 48 1 -0.000000632 0.000001014 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000612 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 0.000000068 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 98 146 DE= -3.68D-11 DEPred=-2.41D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 3.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00294 0.00306 0.00452 0.00542 0.00715 Eigenvalues --- 0.00885 0.01068 0.01335 0.01638 0.01674 Eigenvalues --- 0.01847 0.01974 0.02125 0.02136 0.02166 Eigenvalues --- 0.02178 0.02194 0.02223 0.02232 0.02238 Eigenvalues --- 0.02244 0.02253 0.02265 0.02274 0.02287 Eigenvalues --- 0.02297 0.02312 0.02334 0.02393 0.02523 Eigenvalues --- 0.02556 0.02990 0.03284 0.03583 0.04422 Eigenvalues --- 0.04824 0.05152 0.05283 0.05530 0.05584 Eigenvalues --- 0.05754 0.06004 0.06738 0.07059 0.07486 Eigenvalues --- 0.08470 0.08538 0.08749 0.09794 0.12969 Eigenvalues --- 0.15122 0.15740 0.15950 0.15961 0.15984 Eigenvalues --- 0.15996 0.16001 0.16003 0.16004 0.16017 Eigenvalues --- 0.16038 0.16139 0.16698 0.17420 0.18167 Eigenvalues --- 0.19439 0.19688 0.21862 0.22016 0.22312 Eigenvalues --- 0.22748 0.23083 0.23334 0.23633 0.23953 Eigenvalues --- 0.24144 0.24628 0.24966 0.25003 0.25031 Eigenvalues --- 0.25319 0.25705 0.25826 0.26424 0.27062 Eigenvalues --- 0.28668 0.29463 0.30114 0.30464 0.32543 Eigenvalues --- 0.33089 0.33798 0.34303 0.34634 0.34719 Eigenvalues --- 0.34835 0.35034 0.35123 0.35269 0.35525 Eigenvalues --- 0.35543 0.35583 0.35602 0.35699 0.35754 Eigenvalues --- 0.35982 0.36076 0.36201 0.36457 0.37340 Eigenvalues --- 0.38679 0.40804 0.42014 0.42742 0.43433 Eigenvalues --- 0.43736 0.44384 0.46001 0.46142 0.46761 Eigenvalues --- 0.47289 0.47382 0.47697 0.47855 0.48437 Eigenvalues --- 0.48758 0.48966 0.51761 0.52035 0.52207 Eigenvalues --- 0.52961 0.54004 0.55820 0.59887 0.63116 Eigenvalues --- 0.66988 0.71769 1.31079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.07517555D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.93522762D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 -0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 -0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 -0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 -0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 0.00000 0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 -0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 0.00000 0.00000 -0.00000 -0.00000 2.25996 A6 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 -0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 -0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 -0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 0.00000 0.00000 0.00000 1.91525 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86985 0.00000 0.00000 -0.00000 -0.00000 1.86985 A24 1.91185 0.00000 0.00000 0.00000 0.00000 1.91186 A25 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A26 1.92793 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 -0.00000 0.00000 0.00000 0.00000 1.94766 A28 1.93272 0.00000 0.00000 0.00000 0.00000 1.93272 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90145 0.00000 0.00000 -0.00000 -0.00000 1.90145 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89019 A33 1.92382 0.00000 0.00000 -0.00000 -0.00000 1.92382 A34 1.92587 -0.00000 0.00000 0.00000 0.00000 1.92587 A35 1.93359 -0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A37 1.89557 0.00000 0.00000 0.00000 0.00000 1.89557 A38 1.88809 0.00000 0.00000 0.00000 0.00000 1.88809 A39 1.98331 0.00000 0.00000 -0.00000 -0.00000 1.98330 A40 2.14199 -0.00000 0.00000 -0.00000 -0.00000 2.14198 A41 2.15752 0.00000 0.00000 0.00000 0.00000 2.15752 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10941 -0.00000 0.00000 -0.00000 -0.00000 2.10941 A44 2.24536 -0.00000 0.00000 0.00000 0.00000 2.24536 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08638 0.00000 0.00000 0.00000 0.00000 2.08638 A47 2.20649 -0.00000 0.00000 0.00000 0.00000 2.20649 A48 2.11244 -0.00000 0.00000 -0.00000 -0.00000 2.11244 A49 2.09402 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07672 0.00000 0.00000 -0.00000 -0.00000 2.07672 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09802 -0.00000 0.00000 0.00000 0.00000 2.09802 A53 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08948 -0.00000 0.00000 -0.00000 -0.00000 2.08948 A55 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A56 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A59 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0.00000 2.12217 A78 2.07931 -0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12245 -0.00000 0.00000 0.00000 0.00000 2.12245 A80 2.08142 0.00000 0.00000 -0.00000 -0.00000 2.08142 A81 2.07799 0.00000 0.00000 -0.00000 -0.00000 2.07799 A82 2.05365 -0.00000 0.00000 -0.00000 -0.00000 2.05365 A83 2.15154 -0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D2 3.11345 -0.00000 0.00000 -0.00000 -0.00000 3.11345 D3 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11453 0.00000 0.00000 -0.00000 -0.00000 -3.11453 D5 1.27072 0.00000 0.00000 -0.00001 -0.00001 1.27071 D6 -0.83675 -0.00000 0.00000 -0.00001 -0.00001 -0.83677 D7 -2.93556 0.00000 0.00000 -0.00001 -0.00001 -2.93557 D8 0.00095 -0.00000 0.00000 0.00000 0.00000 0.00095 D9 3.11821 -0.00000 0.00000 -0.00000 -0.00000 3.11820 D10 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D11 -3.13405 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-0.00000 0.00061 D121 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.625736D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978065 7.926384 6.673578 2 9 0 -1.989412 10.819175 2.821715 3 9 0 2.367561 9.376279 -0.054899 4 8 0 1.084478 8.418434 4.469829 5 7 0 1.125883 11.197397 5.089310 6 7 0 2.143108 10.918393 5.935863 7 7 0 2.702450 12.622679 4.566928 8 7 0 -0.492324 7.381535 6.489978 9 7 0 3.769282 4.254769 11.990192 10 6 0 3.060302 11.796342 5.583940 11 6 0 1.480570 12.212775 4.284070 12 6 0 -0.101826 10.427942 5.115861 13 6 0 -0.055094 9.191357 4.179645 14 6 0 -1.351176 8.339223 4.373844 15 6 0 -1.368893 7.117878 3.443955 16 6 0 -1.478317 7.879549 5.803317 17 6 0 -2.193853 7.228665 8.034126 18 6 0 -0.874528 7.012756 7.765484 19 6 0 2.985390 4.722579 11.278685 20 6 0 0.121028 6.429870 8.682280 21 6 0 -0.114501 6.371344 10.060181 22 6 0 0.818178 5.810045 10.914167 23 6 0 2.013897 5.301925 10.397295 24 6 0 2.264465 5.362025 9.023832 25 6 0 1.322536 5.922500 8.178022 26 6 0 0.069752 9.649394 2.729936 27 6 0 1.178915 9.295015 1.966148 28 6 0 1.283330 9.734473 0.658316 29 6 0 0.320487 10.524941 0.057867 30 6 0 -0.791308 10.885728 0.808381 31 6 0 -0.893042 10.445746 2.114687 32 1 0 4.018754 11.847690 6.081352 33 1 0 0.825738 12.618005 3.526315 34 1 0 0.912953 7.973624 5.322933 35 1 0 -2.207705 8.974708 4.140641 36 1 0 -2.744122 7.002864 8.934732 37 1 0 -1.027623 6.782064 10.475275 38 1 0 0.628812 5.770779 11.980410 39 1 0 3.191780 4.967903 8.624703 40 1 0 1.511342 5.963739 7.112584 41 1 0 1.953971 8.677612 2.398854 42 1 0 0.440831 10.847487 -0.969071 43 1 0 -1.579812 11.502668 0.394576 44 1 0 -0.929705 11.081083 4.841291 45 1 0 -0.240081 10.104665 6.146836 46 1 0 -0.486718 6.499203 3.616856 47 1 0 -2.259834 6.513984 3.627443 48 1 0 -1.377216 7.427816 2.397701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917573 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647889 4.234222 4.799681 0.000000 5 N 5.481954 3.871705 5.596528 2.847473 0.000000 6 N 5.976852 5.175469 6.190131 3.085408 1.352495 7 N 7.665600 5.320899 5.657964 4.505878 2.188579 8 N 2.551367 5.245455 7.415751 2.764501 4.375074 9 N 9.342046 12.661554 13.163544 9.005561 10.139517 10 C 7.254361 5.838180 6.175200 4.068830 2.084555 11 C 6.630409 4.015143 5.259194 3.819479 1.343580 12 C 4.117891 2.996523 5.825858 2.421321 1.449150 13 C 4.045197 2.869731 4.882091 1.407210 2.499279 14 C 2.847101 2.994430 5.875224 2.438831 3.849269 15 C 3.697781 3.804186 5.594948 2.960219 5.057032 16 C 1.734587 4.218124 7.165868 2.938793 4.277824 17 C 1.718398 6.332677 9.531583 4.986704 5.953439 18 C 2.540047 6.338189 8.789526 4.083500 5.354883 19 C 8.187440 11.551515 12.267386 7.977050 9.148191 20 C 3.984823 7.620117 9.490339 4.756823 6.053799 21 C 4.699704 8.700223 10.839977 6.072903 7.038387 22 C 6.072310 9.922789 11.637828 6.957306 7.940228 23 C 6.758219 10.190974 11.223805 6.761013 7.982472 24 C 6.291561 9.292052 9.927146 5.610076 7.129404 25 C 4.977356 7.977246 8.988974 4.476277 6.115829 26 C 5.273544 2.370014 3.620750 2.360542 3.013034 27 C 6.427561 3.618475 2.346085 2.654380 3.657322 28 C 7.590260 4.070346 1.346305 4.037219 4.668902 29 C 7.835852 3.614009 2.350033 4.948380 5.139676 30 C 6.923884 2.343800 3.605849 4.797116 4.700969 31 C 5.610525 1.356969 4.059852 3.683378 3.672794 32 H 8.042564 6.912390 6.818203 4.792366 3.126616 33 H 6.810689 3.414281 5.070612 4.312025 2.133346 34 H 4.119041 4.772523 5.744945 0.977272 3.239233 35 H 2.847492 2.277998 6.220682 3.355037 4.117417 36 H 2.453657 7.245881 10.610177 6.049576 6.881738 37 H 4.423413 8.706336 11.364057 6.572979 7.289813 38 H 6.768948 10.780682 12.683515 7.976624 8.785359 39 H 7.115228 9.734311 9.769781 5.797401 7.454766 40 H 4.919296 7.364923 7.984445 3.632064 5.624357 41 H 6.569824 4.507258 2.584588 2.261002 3.778041 42 H 8.867456 4.502993 2.590840 5.991345 6.107021 43 H 7.360081 2.554592 4.506142 5.763561 5.427201 44 H 4.183919 2.295706 6.144185 3.359258 2.073761 45 H 3.538209 3.824541 6.766969 2.722165 2.044085 46 H 4.193710 4.642467 5.468662 2.622913 5.180891 47 H 3.433609 4.388280 6.570020 3.939666 5.961082 48 H 4.592865 3.472160 4.882122 3.366746 5.264979 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445438 6.432286 0.000000 9 N 9.148947 11.236766 7.628257 0.000000 10 C 1.317531 1.358383 5.738691 9.920587 0.000000 11 C 2.200636 1.319478 5.665618 11.311604 2.087733 12 C 2.439810 3.603077 3.364712 10.017483 3.477164 13 C 3.301371 4.419051 2.967198 10.000020 4.296939 14 C 4.615414 5.900607 2.476453 10.045427 5.733859 15 C 5.743490 6.938281 3.180588 10.374796 6.788617 16 C 4.729362 6.442419 1.300655 8.885592 5.999037 17 C 6.068446 8.067878 2.302816 7.749419 7.380598 18 C 5.263805 7.382193 1.381663 6.857085 6.566940 19 C 8.224555 10.370117 6.488163 1.157399 9.081512 20 C 5.637239 7.870881 2.467399 5.383595 6.858430 21 C 6.540830 8.785797 3.729555 4.825827 7.716651 22 C 7.254942 9.499996 4.874469 3.505100 8.323112 23 C 7.173966 9.384068 5.086556 2.591376 8.151123 24 C 6.357949 8.530706 4.254260 3.505678 7.339391 25 C 5.537108 7.735411 2.876108 4.827062 6.652151 26 C 4.023323 4.375622 4.426853 11.337585 4.658123 27 C 4.395868 4.489829 5.188399 11.515013 4.783792 28 C 5.476622 5.062893 6.534336 12.830375 5.627673 29 C 6.166650 5.514153 7.205117 13.913648 6.297660 30 C 5.907871 5.417566 6.682014 13.776846 6.202425 31 C 4.903365 4.866219 5.356597 12.553528 5.430354 32 H 2.098286 2.150987 6.361080 9.624399 1.081058 33 H 3.229561 2.145914 6.159643 12.257462 3.146780 34 H 3.249712 5.038607 1.920253 8.151125 4.392311 35 H 5.092181 6.131805 3.316642 10.936985 6.147895 36 H 6.943314 8.962432 3.345266 7.701447 8.239937 37 H 6.911513 9.106855 4.065526 5.629609 8.110442 38 H 8.082548 10.305738 5.830637 3.487253 9.117806 39 H 6.613464 8.677591 4.894415 3.488349 7.476035 40 H 5.131510 7.227765 2.532284 5.640029 6.225374 41 H 4.191337 4.563367 4.939785 10.716840 4.592953 42 H 7.112024 6.238069 8.277742 14.915931 7.120667 43 H 6.701297 6.082822 7.437761 14.683431 6.967525 44 H 3.265997 3.955294 4.073834 10.944671 4.121077 45 H 2.527104 4.182702 2.756232 9.189183 3.751153 46 H 5.641190 6.969247 3.005557 9.657317 6.671615 47 H 6.641801 7.926100 3.474312 10.554139 7.748228 48 H 6.090599 6.952398 4.187111 11.338895 6.994834 11 12 13 14 15 11 C 0.000000 12 C 2.526159 0.000000 13 C 3.390890 1.551718 0.000000 14 C 4.799088 2.544447 1.563225 0.000000 15 C 5.897729 3.918833 2.562542 1.535152 0.000000 16 C 5.462597 2.976849 2.526403 1.506937 2.481673 17 C 7.239176 4.809182 4.825296 3.916773 4.665030 18 C 6.686323 4.391021 4.275045 3.672864 4.350984 19 C 10.358193 8.947764 8.922494 8.919796 9.277944 20 C 7.391522 5.362238 5.284937 4.937169 5.489378 21 C 8.368394 6.395502 6.522017 6.142991 6.775342 22 C 9.240774 7.469387 7.586150 7.340209 7.892894 23 C 9.242067 7.658060 7.620208 7.538625 7.942915 24 C 8.367354 6.821664 6.596233 6.599921 6.886170 25 C 7.399689 5.630689 5.345120 5.240330 5.575313 26 C 3.313105 2.515594 1.525464 2.537324 2.998015 27 C 3.738593 3.583924 2.536354 3.621036 3.662672 28 C 4.396246 4.719032 3.806063 4.763664 4.651951 29 C 4.696314 5.076520 4.348397 5.118542 5.091922 30 C 4.359232 4.386267 3.844259 4.417088 4.634280 31 C 3.669148 3.103769 2.557284 3.122677 3.614982 32 H 3.131436 4.463971 5.221957 6.637851 7.638961 33 H 1.080374 2.860665 3.597863 4.874959 5.922380 34 H 4.401343 2.663894 1.930568 2.482078 3.077285 35 H 4.910093 2.738187 2.163837 1.091726 2.153322 36 H 8.162098 5.770326 5.884830 4.952560 5.661546 37 H 8.608988 6.547736 6.810687 6.305306 7.047602 38 H 10.072659 8.327367 8.545176 8.269046 8.869981 39 H 8.617280 7.278176 6.938177 7.076302 7.229266 40 H 6.859438 5.149594 4.633936 4.619267 4.804855 41 H 4.034294 3.830415 2.733403 3.865112 3.816600 42 H 5.526351 6.123470 5.431205 6.168421 6.054741 43 H 4.999836 5.062609 4.689741 5.088637 5.345052 44 H 2.720413 1.089663 2.184900 2.813173 4.225214 45 H 3.297676 1.089281 2.176740 2.737667 4.183382 46 H 6.079499 4.222576 2.784012 2.169330 1.091277 47 H 6.848212 4.710781 3.511998 2.171238 1.091848 48 H 5.883975 4.244499 2.834326 2.176346 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473568 4.226196 0.000000 21 C 4.717581 3.027144 2.500937 3.716518 1.399110 22 C 5.973067 4.402210 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933605 3.763194 2.452139 2.418940 25 C 4.161015 3.753900 2.487154 3.717392 1.398328 26 C 3.869694 6.254460 5.761967 10.288613 6.767449 27 C 4.877324 7.243323 6.561831 10.530616 7.377982 28 C 6.126865 8.530678 7.910495 11.866269 8.755304 29 C 6.576015 8.989330 8.553996 12.910301 9.549340 30 C 5.870135 8.219042 7.962922 12.723016 9.093147 31 C 4.531435 6.861595 6.611903 11.479362 7.764591 32 H 6.785369 7.984059 7.082166 8.879601 7.163090 33 H 5.739892 7.647436 7.230509 11.273912 8.085395 34 H 2.440859 4.190201 3.175596 7.094736 3.780944 35 H 2.120347 4.267093 4.331986 9.797985 5.703129 36 H 3.489498 1.079292 2.205135 6.597054 2.932770 37 H 4.820248 2.742034 2.723898 4.581619 2.158303 38 H 6.858819 5.066165 4.644152 2.672939 3.401457 39 H 6.184473 5.870678 4.631904 2.673275 3.401496 40 H 3.784517 4.022157 2.686836 4.590174 2.148068 41 H 4.899783 7.145641 6.290697 9.775352 6.920511 42 H 7.639177 10.054601 9.629526 13.928274 10.619143 43 H 6.510896 8.775356 8.659504 13.611558 9.864694 44 H 3.387667 5.160755 5.010512 9.858934 6.122991 45 H 2.569509 3.956067 3.547174 8.105948 4.479174 46 H 2.769338 4.791524 4.198244 8.597416 5.102224 47 H 2.685138 4.464749 4.392179 9.447911 5.588109 48 H 3.436932 5.698758 5.407223 10.257803 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398244 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031939 9.070964 9.025995 7.925366 6.718694 27 C 8.702537 9.609485 9.366227 8.152162 7.069786 28 C 10.082640 10.990905 10.725154 9.490142 8.430816 29 C 10.839181 11.846400 11.706891 10.527264 9.387411 30 C 10.316663 11.422781 11.445318 10.360632 9.133104 31 C 8.963133 10.092019 10.174025 9.140589 7.882422 32 H 7.931282 8.369763 8.092827 7.334819 6.839115 33 H 9.088246 10.046330 10.106785 9.216392 8.167924 34 H 5.105339 5.995996 5.839453 4.726912 3.539266 35 H 6.797055 8.065465 8.393865 7.543032 6.170820 36 H 2.929225 4.246288 5.260326 5.271264 4.275220 37 H 1.083876 2.131767 3.383451 3.867950 3.396980 38 H 2.144872 1.083640 2.155119 3.403497 3.868130 39 H 3.868040 3.403650 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263981 9.056684 8.681815 7.414841 6.433362 42 H 11.915899 12.912380 12.744492 11.544438 10.426036 43 H 11.040903 12.199103 12.305216 11.267211 10.007194 44 H 7.076935 8.229141 8.540061 7.772001 6.543496 45 H 5.409965 6.503163 6.798024 6.086255 4.904896 46 H 6.455333 7.445028 7.325361 6.172323 4.940671 47 H 6.782545 7.941413 8.097207 7.135637 5.821598 48 H 7.837357 8.942434 8.944974 7.838045 6.554902 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389074 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626643 5.613888 6.430984 7.190912 7.201826 33 H 3.165183 3.687969 4.092624 4.082441 3.605938 34 H 3.200441 3.617293 4.999642 5.880573 5.636136 35 H 2.762625 4.037352 4.989104 5.046188 4.094159 36 H 7.309001 8.318974 9.601100 10.029734 9.215623 37 H 8.331631 9.142700 10.508563 11.151184 10.504511 38 H 10.046267 10.630536 12.013704 12.839165 12.369062 39 H 8.149337 8.192184 9.477642 10.607340 10.582086 40 H 5.905069 6.139520 7.478503 8.484794 8.322929 41 H 2.145753 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144059 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739794 3.987827 4.920180 4.975281 4.040011 45 H 3.460993 4.488568 5.708037 6.129144 5.423377 46 H 3.319637 3.649073 4.727896 5.433649 5.217462 47 H 4.007903 4.724302 5.633940 5.957155 5.405167 48 H 2.671985 3.194758 3.927421 4.236650 3.850505 31 32 33 34 35 31 C 0.000000 32 H 6.467273 0.000000 33 H 3.108956 4.161364 0.000000 34 H 4.434619 5.022905 4.980533 0.000000 35 H 2.827858 7.126652 4.780458 3.484033 0.000000 36 H 7.860849 8.794919 8.574653 5.230838 5.211451 37 H 9.129080 8.392439 9.261813 5.633141 6.806457 38 H 11.022879 9.122469 10.880947 7.018210 8.931572 39 H 9.437841 7.381327 9.492933 5.012893 8.081815 40 H 7.130808 6.478536 7.590166 2.756911 5.632911 41 H 3.363411 5.279537 4.250973 3.182696 4.521243 42 H 3.383811 7.969341 4.846791 6.933347 6.052372 43 H 2.132492 7.987641 4.103467 6.554138 4.562656 44 H 2.799887 5.158748 2.678221 3.644676 2.561446 45 H 4.098892 4.602184 3.784174 2.559227 3.028723 46 H 4.242265 7.414805 6.258632 2.653996 3.060110 47 H 4.428917 8.595973 6.840325 3.882244 2.514211 48 H 3.069597 7.888033 5.750203 3.754965 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316979 0.000000 38 H 4.708596 2.455995 0.000000 39 H 6.282683 4.951682 4.298160 0.000000 40 H 4.744362 4.292282 4.950942 2.470236 0.000000 41 H 8.221591 8.815417 10.100097 7.352232 5.457131 42 H 11.091004 12.233441 13.910333 11.583511 9.503165 43 H 9.723071 11.144932 13.113510 11.541501 9.239405 44 H 6.056421 7.087518 9.033013 8.286846 6.107756 45 H 4.864540 5.513191 7.319026 6.656112 4.598632 46 H 5.799082 6.885528 8.469005 6.399591 4.061906 47 H 5.351715 6.962974 8.869538 7.555334 5.164373 48 H 6.691919 8.110881 9.929664 8.105704 5.719913 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478589 5.974382 4.513719 0.000000 45 H 4.571402 7.186902 6.069414 1.770147 0.000000 46 H 3.490839 6.387382 6.050835 4.763308 4.411461 47 H 4.893554 6.870283 5.983379 4.909284 4.829052 48 H 3.557921 5.131726 4.545105 4.417891 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299188 0.0724518 0.0654870 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4533498425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000011 -0.000015 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2037. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1365 732. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000104 0.000000766 0.000000179 2 9 0.000000398 0.000001053 0.000000605 3 9 -0.000000382 0.000000424 -0.000000054 4 8 -0.000000219 -0.000000053 0.000000009 5 7 0.000000729 0.000000036 0.000000121 6 7 0.000000636 -0.000000331 0.000000312 7 7 0.000000876 -0.000000263 0.000000593 8 7 -0.000000092 -0.000000092 0.000000047 9 7 -0.000000526 -0.000002068 -0.000001169 10 6 0.000001017 -0.000001205 0.000000267 11 6 0.000001163 -0.000000154 0.000000576 12 6 0.000000274 -0.000000254 0.000000426 13 6 0.000000219 0.000000721 -0.000000036 14 6 -0.000000399 0.000000214 0.000000269 15 6 -0.000000343 0.000000956 -0.000000006 16 6 -0.000000385 0.000000724 -0.000000012 17 6 -0.000000229 0.000000297 -0.000000023 18 6 -0.000000036 -0.000000014 -0.000000414 19 6 -0.000000357 -0.000001800 -0.000000878 20 6 -0.000000149 -0.000000557 -0.000000161 21 6 -0.000000096 -0.000000635 -0.000000467 22 6 0.000000119 -0.000001205 -0.000000585 23 6 -0.000000538 -0.000001242 -0.000000780 24 6 -0.000000463 -0.000001200 -0.000000607 25 6 -0.000000470 -0.000000793 -0.000000550 26 6 -0.000000170 0.000000511 0.000000374 27 6 -0.000000107 0.000000431 -0.000000037 28 6 -0.000000083 0.000000521 0.000000250 29 6 -0.000000113 0.000000974 0.000000315 30 6 0.000000209 0.000001125 0.000000457 31 6 0.000000154 0.000000985 0.000000712 32 1 0.000000994 -0.000001059 0.000000150 33 1 0.000000844 0.000000155 0.000000643 34 1 -0.000000112 -0.000000164 -0.000000162 35 1 -0.000000090 0.000000922 0.000000333 36 1 -0.000000001 0.000000222 0.000000050 37 1 0.000000030 -0.000000477 -0.000000183 38 1 -0.000000033 -0.000001227 -0.000000530 39 1 -0.000000688 -0.000001357 -0.000000904 40 1 -0.000000594 -0.000000584 -0.000000609 41 1 -0.000000248 0.000000082 -0.000000182 42 1 -0.000000067 0.000001106 0.000000405 43 1 0.000000297 0.000001407 0.000000702 44 1 0.000000636 0.000000513 0.000000533 45 1 0.000000601 0.000000066 0.000000392 46 1 -0.000000847 0.000000514 -0.000000325 47 1 -0.000000826 0.000000987 -0.000000081 48 1 -0.000000637 0.000001023 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000625 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 0.000000075 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= 1.27D-11 DEPred=-2.63D-11 R=-4.85D-01 Trust test=-4.85D-01 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00294 0.00306 0.00452 0.00542 0.00715 Eigenvalues --- 0.00885 0.01068 0.01335 0.01638 0.01674 Eigenvalues --- 0.01847 0.01974 0.02125 0.02136 0.02166 Eigenvalues --- 0.02178 0.02194 0.02223 0.02232 0.02238 Eigenvalues --- 0.02244 0.02253 0.02265 0.02274 0.02287 Eigenvalues --- 0.02297 0.02312 0.02334 0.02393 0.02523 Eigenvalues --- 0.02556 0.02990 0.03284 0.03583 0.04422 Eigenvalues --- 0.04824 0.05152 0.05283 0.05530 0.05584 Eigenvalues --- 0.05754 0.06004 0.06738 0.07059 0.07486 Eigenvalues --- 0.08470 0.08538 0.08749 0.09794 0.12969 Eigenvalues --- 0.15122 0.15740 0.15950 0.15961 0.15984 Eigenvalues --- 0.15996 0.16001 0.16003 0.16004 0.16017 Eigenvalues --- 0.16038 0.16139 0.16698 0.17420 0.18167 Eigenvalues --- 0.19439 0.19688 0.21862 0.22016 0.22312 Eigenvalues --- 0.22748 0.23083 0.23334 0.23633 0.23953 Eigenvalues --- 0.24144 0.24628 0.24966 0.25003 0.25031 Eigenvalues --- 0.25319 0.25705 0.25826 0.26424 0.27062 Eigenvalues --- 0.28668 0.29463 0.30114 0.30464 0.32543 Eigenvalues --- 0.33089 0.33798 0.34303 0.34634 0.34719 Eigenvalues --- 0.34835 0.35034 0.35123 0.35269 0.35525 Eigenvalues --- 0.35543 0.35583 0.35602 0.35699 0.35754 Eigenvalues --- 0.35982 0.36076 0.36201 0.36457 0.37340 Eigenvalues --- 0.38679 0.40804 0.42014 0.42742 0.43433 Eigenvalues --- 0.43736 0.44384 0.46001 0.46142 0.46761 Eigenvalues --- 0.47289 0.47382 0.47697 0.47855 0.48437 Eigenvalues --- 0.48758 0.48966 0.51761 0.52035 0.52207 Eigenvalues --- 0.52961 0.54004 0.55820 0.59887 0.63116 Eigenvalues --- 0.66988 0.71769 1.31079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-7.41971789D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.93522755D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 -0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 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2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.665372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978053 7.926416 6.673589 2 9 0 -1.989416 10.819163 2.821707 3 9 0 2.367575 9.376287 -0.054890 4 8 0 1.084483 8.418444 4.469836 5 7 0 1.125869 11.197411 5.089306 6 7 0 2.143096 10.918416 5.935860 7 7 0 2.702424 12.622707 4.566925 8 7 0 -0.492322 7.381529 6.489977 9 7 0 3.769270 4.254725 11.990179 10 6 0 3.060283 11.796371 5.583937 11 6 0 1.480548 12.212792 4.284067 12 6 0 -0.101834 10.427946 5.115859 13 6 0 -0.055092 9.191359 4.179646 14 6 0 -1.351170 8.339217 4.373843 15 6 0 -1.368874 7.117867 3.443961 16 6 0 -1.478312 7.879553 5.803318 17 6 0 -2.193844 7.228695 8.034137 18 6 0 -0.874523 7.012765 7.765487 19 6 0 2.985381 4.722545 11.278676 20 6 0 0.121030 6.429868 8.682281 21 6 0 -0.114484 6.371368 10.060185 22 6 0 0.818192 5.810058 10.914168 23 6 0 2.013891 5.301902 10.397289 24 6 0 2.264444 5.361976 9.023823 25 6 0 1.322519 5.922462 8.178016 26 6 0 0.069755 9.649393 2.729937 27 6 0 1.178924 9.295020 1.966153 28 6 0 1.283339 9.734476 0.658320 29 6 0 0.320493 10.524936 0.057867 30 6 0 -0.791306 10.885718 0.808376 31 6 0 -0.893042 10.445739 2.114684 32 1 0 4.018734 11.847728 6.081349 33 1 0 0.825712 12.618015 3.526311 34 1 0 0.912957 7.973629 5.322936 35 1 0 -2.207702 8.974695 4.140633 36 1 0 -2.744109 7.002907 8.934747 37 1 0 -1.027592 6.782117 10.475283 38 1 0 0.628838 5.770812 11.980414 39 1 0 3.191745 4.967826 8.624688 40 1 0 1.511313 5.963683 7.112575 41 1 0 1.953982 8.677623 2.398862 42 1 0 0.440838 10.847481 -0.969071 43 1 0 -1.579813 11.502652 0.394567 44 1 0 -0.929718 11.081079 4.841289 45 1 0 -0.240085 10.104670 6.146836 46 1 0 -0.486698 6.499196 3.616871 47 1 0 -2.259814 6.513970 3.627445 48 1 0 -1.377190 7.427800 2.397706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917558 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647883 4.234222 4.799681 0.000000 5 N 5.481928 3.871702 5.596524 2.847475 0.000000 6 N 5.976828 5.175466 6.190124 3.085409 1.352495 7 N 7.665573 5.320895 5.657963 4.505884 2.188579 8 N 2.551367 5.245457 7.415751 2.764503 4.375086 9 N 9.342046 12.661563 13.163542 9.005564 10.139551 10 C 7.254336 5.838176 6.175194 4.068833 2.084555 11 C 6.630381 4.015139 5.259194 3.819484 1.343580 12 C 4.117865 2.996523 5.825857 2.421320 1.449150 13 C 4.045187 2.869730 4.882091 1.407210 2.499279 14 C 2.847101 2.994430 5.875224 2.438831 3.849270 15 C 3.697797 3.804190 5.594951 2.960216 5.057033 16 C 1.734587 4.218120 7.165869 2.938792 4.277821 17 C 1.718397 6.332667 9.531582 4.986699 5.953422 18 C 2.540047 6.338187 8.789525 4.083498 5.354883 19 C 8.187440 11.551523 12.267384 7.977053 9.148223 20 C 3.984823 7.620119 9.490338 4.756823 6.053811 21 C 4.699705 8.700218 10.839968 6.072894 7.038380 22 C 6.072311 9.922788 11.637819 6.957298 7.940230 23 C 6.758219 10.190980 11.223803 6.761015 7.982499 24 C 6.291560 9.292064 9.927153 5.610089 7.129451 25 C 4.977354 7.977257 8.988982 4.476291 6.115871 26 C 5.273536 2.370014 3.620750 2.360542 3.013031 27 C 6.427557 3.618475 2.346085 2.654380 3.657320 28 C 7.590257 4.070346 1.346305 4.037219 4.668898 29 C 7.835846 3.614009 2.350033 4.948380 5.139672 30 C 6.923876 2.343800 3.605848 4.797116 4.700965 31 C 5.610515 1.356969 4.059853 3.683378 3.672790 32 H 8.042541 6.912386 6.818195 4.792368 3.126617 33 H 6.810660 3.414276 5.070616 4.312030 2.133346 34 H 4.119035 4.772523 5.744944 0.977272 3.239242 35 H 2.847489 2.277998 6.220680 3.355038 4.117420 36 H 2.453657 7.245870 10.610176 6.049570 6.881716 37 H 4.423415 8.706324 11.364041 6.572961 7.289785 38 H 6.768950 10.780678 12.683502 7.976612 8.785351 39 H 7.115227 9.734329 9.769794 5.797423 7.454831 40 H 4.919292 7.364939 7.984460 3.632093 5.624419 41 H 6.569823 4.507258 2.584588 2.261003 3.778040 42 H 8.867452 4.502992 2.590841 5.991345 6.107017 43 H 7.360071 2.554592 4.506142 5.763561 5.427196 44 H 4.183886 2.295706 6.144187 3.359258 2.073761 45 H 3.538182 3.824544 6.766967 2.722162 2.044085 46 H 4.193725 4.642473 5.468671 2.622913 5.180894 47 H 3.433637 4.388281 6.570021 3.939666 5.961082 48 H 4.592881 3.472166 4.882121 3.366739 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445452 6.432300 0.000000 9 N 9.148989 11.236814 7.628257 0.000000 10 C 1.317531 1.358383 5.738706 9.920637 0.000000 11 C 2.200636 1.319478 5.665629 11.311642 2.087733 12 C 2.439810 3.603078 3.364719 10.017503 3.477164 13 C 3.301370 4.419053 2.967201 10.000026 4.296939 14 C 4.615415 5.900610 2.476451 10.045425 5.733861 15 C 5.743489 6.938284 3.180577 10.374775 6.788617 16 C 4.729361 6.442417 1.300655 8.885592 5.999037 17 C 6.068431 8.067860 2.302816 7.749419 7.380582 18 C 5.263807 7.382195 1.381662 6.857085 6.566943 19 C 8.224594 10.370160 6.488163 1.157399 9.081558 20 C 5.637255 7.870896 2.467399 5.383595 6.858447 21 C 6.540823 8.785790 3.729554 4.825827 7.716644 22 C 7.254946 9.500001 4.874468 3.505100 8.323118 23 C 7.174000 9.384104 5.086555 2.591377 8.151161 24 C 6.358008 8.530767 4.254260 3.505678 7.339456 25 C 5.537162 7.735464 2.876109 4.827062 6.652209 26 C 4.023320 4.375622 4.426854 11.337590 4.658120 27 C 4.395863 4.489829 5.188400 11.515015 4.783788 28 C 5.476616 5.062892 6.534336 12.830376 5.627667 29 C 6.166644 5.514149 7.205117 13.913651 6.297653 30 C 5.907865 5.417561 6.682014 13.776852 6.202419 31 C 4.903360 4.866216 5.356598 12.553534 5.430350 32 H 2.098287 2.150987 6.361096 9.624458 1.081058 33 H 3.229561 2.145914 6.159653 12.257496 3.146780 34 H 3.249722 5.038619 1.920254 8.151129 4.392322 35 H 5.092184 6.131807 3.316643 10.936987 6.147898 36 H 6.943293 8.962408 3.345266 7.701446 8.239915 37 H 6.911483 9.106822 4.065523 5.629609 8.110409 38 H 8.082539 10.305729 5.830636 3.487252 9.117796 39 H 6.613546 8.677678 4.894416 3.488349 7.476128 40 H 5.131587 7.227841 2.532285 5.640030 6.225456 41 H 4.191333 4.563370 4.939785 10.716840 4.592950 42 H 7.112017 6.238065 8.277742 14.915933 7.120660 43 H 6.701292 6.082816 7.437762 14.683438 6.967519 44 H 3.265996 3.955294 4.073839 10.944690 4.121077 45 H 2.527102 4.182701 2.756242 9.189203 3.751151 46 H 5.641191 6.969253 3.005541 9.657287 6.671618 47 H 6.641802 7.926102 3.474302 10.554116 7.748229 48 H 6.090595 6.952397 4.187100 11.338871 6.994830 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390892 1.551717 0.000000 14 C 4.799090 2.544448 1.563226 0.000000 15 C 5.897732 3.918833 2.562542 1.535151 0.000000 16 C 5.462594 2.976844 2.526401 1.506936 2.481674 17 C 7.239157 4.809164 4.825288 3.916773 4.665037 18 C 6.686324 4.391018 4.275043 3.672862 4.350979 19 C 10.358228 8.947783 8.922500 8.919793 9.277923 20 C 7.391535 5.362244 5.284938 4.937168 5.489367 21 C 8.368387 6.395494 6.522010 6.142988 6.775335 22 C 9.240777 7.469386 7.586146 7.340206 7.892884 23 C 9.242096 7.658076 7.620214 7.538622 7.942896 24 C 8.367405 6.821694 6.596247 6.599920 6.886146 25 C 7.399734 5.630717 5.345134 5.240329 5.575290 26 C 3.313105 2.515593 1.525463 2.537325 2.998018 27 C 3.738595 3.583923 2.536354 3.621036 3.662675 28 C 4.396246 4.719031 3.806062 4.763664 4.651954 29 C 4.696312 5.076519 4.348396 5.118542 5.091926 30 C 4.359228 4.386267 3.844258 4.417088 4.634285 31 C 3.669145 3.103768 2.557283 3.122678 3.614986 32 H 3.131435 4.463971 5.221957 6.637853 7.638961 33 H 1.080374 2.860666 3.597866 4.874960 5.922383 34 H 4.401354 2.663898 1.930569 2.482076 3.077276 35 H 4.910095 2.738190 2.163838 1.091726 2.153322 36 H 8.162074 5.770305 5.884821 4.952560 5.661556 37 H 8.608958 6.547711 6.810672 6.305302 7.047602 38 H 10.072650 8.327358 8.545167 8.269042 8.869974 39 H 8.617350 7.278218 6.938198 7.076302 7.229236 40 H 6.859502 5.149637 4.633960 4.619266 4.804825 41 H 4.034297 3.830415 2.733403 3.865113 3.816601 42 H 5.526348 6.123470 5.431204 6.168421 6.054745 43 H 4.999831 5.062609 4.689741 5.088638 5.345057 44 H 2.720414 1.089663 2.184899 2.813171 4.225214 45 H 3.297675 1.089281 2.176740 2.737670 4.183382 46 H 6.079505 4.222577 2.784015 2.169331 1.091277 47 H 6.848213 4.710781 3.511999 2.171237 1.091848 48 H 5.883976 4.244498 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402212 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933604 3.763194 2.452139 2.418940 25 C 4.161015 3.753898 2.487154 3.717392 1.398328 26 C 3.869693 6.254454 5.761965 10.288618 6.767449 27 C 4.877324 7.243320 6.561830 10.530617 7.377981 28 C 6.126864 8.530674 7.910493 11.866270 8.755303 29 C 6.576014 8.989325 8.553994 12.910303 9.549339 30 C 5.870132 8.219036 7.962919 12.723020 9.093147 31 C 4.531432 6.861587 6.611901 11.479367 7.764592 32 H 6.785369 7.984045 7.082171 8.879654 7.163110 33 H 5.739888 7.647417 7.230508 11.273943 8.085404 34 H 2.440857 4.190196 3.175594 7.094739 3.780944 35 H 2.120347 4.267093 4.331986 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820246 2.742038 2.723898 4.581619 2.158302 38 H 6.858818 5.066168 4.644152 2.672938 3.401457 39 H 6.184474 5.870676 4.631904 2.673275 3.401496 40 H 3.784516 4.022153 2.686834 4.590174 2.148067 41 H 4.899783 7.145640 6.290696 9.775352 6.920510 42 H 7.639175 10.054597 9.629524 13.928275 10.619142 43 H 6.510894 8.775350 8.659502 13.611564 9.864695 44 H 3.387658 5.160732 5.010505 9.858951 6.122994 45 H 2.569506 3.956048 3.547171 8.105967 4.479180 46 H 2.769338 4.791529 4.198235 8.597388 5.102207 47 H 2.685142 4.464764 4.392178 9.447890 5.588100 48 H 3.436932 5.698764 5.407218 10.257780 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031932 9.070959 9.025998 7.925377 6.718705 27 C 8.702528 9.609478 9.366228 8.152171 7.069795 28 C 10.082632 10.990898 10.725154 9.490150 8.430825 29 C 10.839174 11.846394 11.706892 10.527272 9.387419 30 C 10.316657 11.422777 11.445322 10.360642 9.133113 31 C 8.963126 10.092016 10.174029 9.140600 7.882432 32 H 7.931276 8.369771 8.092871 7.334894 6.839178 33 H 9.088238 10.046331 10.106811 9.216436 8.167962 34 H 5.105330 5.995990 5.839455 4.726924 3.539280 35 H 6.797056 8.065466 8.393867 7.543035 6.170823 36 H 2.929228 4.246291 5.260325 5.271261 4.275216 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263971 9.056676 8.681815 7.414850 6.433371 42 H 11.915891 12.912374 12.744493 11.544446 10.426043 43 H 11.040898 12.199101 12.305221 11.267221 10.007204 44 H 7.076925 8.229138 8.540074 7.772027 6.543520 45 H 5.409956 6.503161 6.798040 6.086286 4.904925 46 H 6.455321 7.445011 7.325335 6.172291 4.940640 47 H 6.782545 7.941407 8.097188 7.135608 5.821571 48 H 7.837350 8.942422 8.944954 7.838020 6.554880 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626640 5.613883 6.430977 7.190904 7.201819 33 H 3.165186 3.687973 4.092627 4.082442 3.605936 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762625 4.037351 4.989102 5.046186 4.094157 36 H 7.308994 8.318971 9.601096 10.029729 9.215615 37 H 8.331617 9.142685 10.508548 11.151170 10.504497 38 H 10.046258 10.630525 12.013693 12.839155 12.369054 39 H 8.149355 8.192201 9.477657 10.607355 10.582102 40 H 5.905088 6.139540 7.478519 8.484809 8.322944 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739795 3.987829 4.920182 4.975283 4.040013 45 H 3.460993 4.488566 5.708035 6.129144 5.423378 46 H 3.319644 3.649082 4.727906 5.433659 5.217471 47 H 4.007903 4.724304 5.633941 5.957157 5.405168 48 H 2.671985 3.194756 3.927421 4.236653 3.850510 31 32 33 34 35 31 C 0.000000 32 H 6.467268 0.000000 33 H 3.108953 4.161364 0.000000 34 H 4.434619 5.022917 4.980542 0.000000 35 H 2.827857 7.126655 4.780458 3.484033 0.000000 36 H 7.860840 8.794897 8.574628 5.230833 5.211450 37 H 9.129066 8.392406 9.261785 5.633126 6.806457 38 H 11.022871 9.122460 10.880938 7.018200 8.931573 39 H 9.437859 7.381432 9.492996 5.012913 8.081818 40 H 7.130825 6.478624 7.590222 2.756940 5.632913 41 H 3.363411 5.279534 4.250979 3.182695 4.521243 42 H 3.383811 7.969333 4.846791 6.933346 6.052369 43 H 2.132492 7.987634 4.103463 6.554138 4.562655 44 H 2.799889 5.158748 2.678222 3.644679 2.561448 45 H 4.098893 4.602182 3.784174 2.559229 3.028731 46 H 4.242273 7.414807 6.258640 2.653986 3.060111 47 H 4.428918 8.595975 6.840326 3.882237 2.514209 48 H 3.069602 7.888028 5.750206 3.754953 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316988 0.000000 38 H 4.708600 2.455996 0.000000 39 H 6.282679 4.951682 4.298159 0.000000 40 H 4.744356 4.292281 4.950942 2.470237 0.000000 41 H 8.221589 8.815401 10.100084 7.352249 5.457152 42 H 11.090999 12.233427 13.910323 11.583525 9.503179 43 H 9.723063 11.144920 13.113504 11.541517 9.239419 44 H 6.056394 7.087493 9.033003 8.286884 6.107792 45 H 4.864517 5.513165 7.319016 6.656154 4.598676 46 H 5.799089 6.885523 8.468991 6.399552 4.061867 47 H 5.351734 6.962986 8.869537 7.555296 5.164334 48 H 6.691928 8.110880 9.929655 8.105674 5.719884 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478591 5.974385 4.513721 0.000000 45 H 4.571400 7.186902 6.069416 1.770147 0.000000 46 H 3.490846 6.387392 6.050844 4.763310 4.411460 47 H 4.893555 6.870284 5.983380 4.909283 4.829054 48 H 3.557916 5.131729 4.545111 4.417893 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724516 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4533277749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000010 0.000011 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1333 708. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000161 0.000000647 0.000000263 2 9 0.000000368 0.000001103 0.000000647 3 9 -0.000000366 0.000000406 -0.000000067 4 8 -0.000000117 -0.000000028 -0.000000115 5 7 0.000000782 -0.000000234 0.000000533 6 7 0.000000484 -0.000000532 0.000000004 7 7 0.000001229 -0.000000464 0.000000469 8 7 -0.000000212 0.000000099 -0.000000012 9 7 -0.000000405 -0.000002113 -0.000001055 10 6 0.000000925 -0.000000741 0.000000316 11 6 0.000000717 -0.000000301 0.000000638 12 6 0.000000653 0.000000346 0.000000419 13 6 0.000000025 0.000000309 0.000000201 14 6 -0.000000141 0.000000715 0.000000093 15 6 -0.000000628 0.000000833 -0.000000050 16 6 -0.000000001 0.000000361 0.000000206 17 6 -0.000000123 0.000000201 0.000000072 18 6 -0.000000105 -0.000000009 -0.000000391 19 6 -0.000000672 -0.000001624 -0.000001173 20 6 -0.000000258 -0.000000520 -0.000000315 21 6 -0.000000141 -0.000000717 -0.000000286 22 6 -0.000000102 -0.000001158 -0.000000573 23 6 -0.000000196 -0.000001406 -0.000000675 24 6 -0.000000488 -0.000001123 -0.000000629 25 6 -0.000000372 -0.000000741 -0.000000594 26 6 0.000000024 0.000000553 0.000000210 27 6 -0.000000145 0.000000351 0.000000045 28 6 -0.000000179 0.000000586 0.000000087 29 6 -0.000000032 0.000000963 0.000000361 30 6 0.000000164 0.000001123 0.000000570 31 6 0.000000122 0.000000965 0.000000424 32 1 0.000001000 -0.000001121 0.000000188 33 1 0.000000895 0.000000254 0.000000605 34 1 -0.000000198 -0.000000138 -0.000000151 35 1 -0.000000025 0.000000947 0.000000338 36 1 -0.000000057 0.000000218 0.000000056 37 1 0.000000038 -0.000000556 -0.000000169 38 1 -0.000000096 -0.000001263 -0.000000519 39 1 -0.000000633 -0.000001281 -0.000000937 40 1 -0.000000516 -0.000000574 -0.000000566 41 1 -0.000000295 0.000000085 -0.000000144 42 1 -0.000000045 0.000001103 0.000000400 43 1 0.000000288 0.000001426 0.000000738 44 1 0.000000622 0.000000446 0.000000583 45 1 0.000000490 0.000000017 0.000000319 46 1 -0.000000735 0.000000545 -0.000000262 47 1 -0.000000753 0.000001030 -0.000000075 48 1 -0.000000629 0.000001013 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002113 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000457 RMS 0.000000088 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 98 148 DE= -1.82D-12 DEPred=-1.67D-11 R= 1.09D-01 Trust test= 1.09D-01 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00296 0.00308 0.00453 0.00543 0.00769 Eigenvalues --- 0.00887 0.01076 0.01336 0.01653 0.01679 Eigenvalues --- 0.01848 0.01974 0.02125 0.02137 0.02167 Eigenvalues --- 0.02178 0.02194 0.02223 0.02232 0.02238 Eigenvalues --- 0.02244 0.02253 0.02265 0.02274 0.02287 Eigenvalues --- 0.02297 0.02312 0.02336 0.02404 0.02523 Eigenvalues --- 0.02565 0.02989 0.03283 0.03583 0.04425 Eigenvalues --- 0.04823 0.05172 0.05281 0.05530 0.05586 Eigenvalues --- 0.05757 0.06010 0.06738 0.07059 0.07524 Eigenvalues --- 0.08470 0.08538 0.08736 0.09785 0.12967 Eigenvalues --- 0.15122 0.15738 0.15945 0.15961 0.15984 Eigenvalues --- 0.15996 0.16001 0.16003 0.16004 0.16018 Eigenvalues --- 0.16038 0.16138 0.16679 0.17416 0.18145 Eigenvalues --- 0.19440 0.19697 0.21852 0.22016 0.22276 Eigenvalues --- 0.22760 0.23089 0.23343 0.23632 0.23943 Eigenvalues --- 0.24137 0.24631 0.24966 0.25002 0.25032 Eigenvalues --- 0.25315 0.25735 0.25827 0.26400 0.27082 Eigenvalues --- 0.28690 0.29465 0.30126 0.30471 0.32513 Eigenvalues --- 0.33089 0.33802 0.34305 0.34635 0.34719 Eigenvalues --- 0.34835 0.35035 0.35117 0.35268 0.35525 Eigenvalues --- 0.35543 0.35582 0.35602 0.35697 0.35754 Eigenvalues --- 0.35982 0.36076 0.36206 0.36454 0.37331 Eigenvalues --- 0.38653 0.40808 0.42024 0.42742 0.43418 Eigenvalues --- 0.43718 0.44379 0.46002 0.46143 0.46761 Eigenvalues --- 0.47289 0.47382 0.47692 0.47859 0.48435 Eigenvalues --- 0.48751 0.48966 0.51746 0.52033 0.52209 Eigenvalues --- 0.52961 0.53998 0.55804 0.59865 0.63028 Eigenvalues --- 0.66969 0.70035 1.31065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.65349375D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.96456320D-03 Skip linear search -- no minimum in search direction. 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 3.27789 0.00000 0.00000 0.00000 0.00000 3.27790 R2 3.24730 -0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 -0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 -0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 -0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 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0.00000 -0.00000 -0.00000 0.01492 D103 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D105 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D106 3.12677 0.00000 0.00000 -0.00000 -0.00000 3.12677 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D110 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D111 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D112 3.14118 -0.00000 0.00000 0.00000 0.00000 3.14118 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D116 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D117 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D121 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.589187D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978069 7.926372 6.673574 2 9 0 -1.989411 10.819180 2.821718 3 9 0 2.367555 9.376275 -0.054903 4 8 0 1.084476 8.418431 4.469827 5 7 0 1.125889 11.197391 5.089311 6 7 0 2.143112 10.918383 5.935864 7 7 0 2.702462 12.622668 4.566930 8 7 0 -0.492325 7.381537 6.489978 9 7 0 3.769287 4.254787 11.990196 10 6 0 3.060309 11.796328 5.583942 11 6 0 1.480580 12.212768 4.284072 12 6 0 -0.101823 10.427941 5.115861 13 6 0 -0.055095 9.191356 4.179644 14 6 0 -1.351179 8.339225 4.373844 15 6 0 -1.368900 7.117882 3.443953 16 6 0 -1.478319 7.879548 5.803316 17 6 0 -2.193857 7.228653 8.034122 18 6 0 -0.874529 7.012753 7.765482 19 6 0 2.985394 4.722593 11.278688 20 6 0 0.121028 6.429870 8.682280 21 6 0 -0.114507 6.371334 10.060179 22 6 0 0.818173 5.810039 10.914167 23 6 0 2.013899 5.301935 10.397297 24 6 0 2.264473 5.362045 9.023836 25 6 0 1.322543 5.922515 8.178025 26 6 0 0.069750 9.649394 2.729936 27 6 0 1.178912 9.295013 1.966146 28 6 0 1.283326 9.734472 0.658314 29 6 0 0.320484 10.524943 0.057868 30 6 0 -0.791309 10.885732 0.808382 31 6 0 -0.893043 10.445749 2.114689 32 1 0 4.018761 11.847672 6.081355 33 1 0 0.825749 12.618000 3.526317 34 1 0 0.912952 7.973623 5.322931 35 1 0 -2.207706 8.974713 4.140644 36 1 0 -2.744126 7.002847 8.934725 37 1 0 -1.027636 6.782043 10.475271 38 1 0 0.628802 5.770765 11.980408 39 1 0 3.191794 4.967935 8.624709 40 1 0 1.511354 5.963763 7.112588 41 1 0 1.953967 8.677608 2.398850 42 1 0 0.440828 10.847490 -0.969071 43 1 0 -1.579812 11.502674 0.394579 44 1 0 -0.929700 11.081085 4.841292 45 1 0 -0.240080 10.104664 6.146836 46 1 0 -0.486726 6.499204 3.616851 47 1 0 -2.259842 6.513989 3.627441 48 1 0 -1.377225 7.427821 2.397700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917579 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647891 4.234222 4.799681 0.000000 5 N 5.481963 3.871707 5.596529 2.847472 0.000000 6 N 5.976859 5.175470 6.190134 3.085407 1.352495 7 N 7.665610 5.320902 5.657965 4.505876 2.188579 8 N 2.551367 5.245454 7.415751 2.764500 4.375069 9 N 9.342046 12.661550 13.163544 9.005559 10.139503 10 C 7.254369 5.838182 6.175203 4.068828 2.084555 11 C 6.630419 4.015146 5.259194 3.819476 1.343580 12 C 4.117901 2.996523 5.825859 2.421321 1.449150 13 C 4.045201 2.869731 4.882091 1.407210 2.499279 14 C 2.847100 2.994430 5.875223 2.438831 3.849269 15 C 3.697774 3.804185 5.594947 2.960220 5.057032 16 C 1.734587 4.218125 7.165868 2.938793 4.277824 17 C 1.718397 6.332680 9.531583 4.986706 5.953444 18 C 2.540047 6.338190 8.789526 4.083500 5.354881 19 C 8.187440 11.551511 12.267387 7.977049 9.148178 20 C 3.984823 7.620116 9.490339 4.756823 6.053794 21 C 4.699704 8.700225 10.839981 6.072907 7.038390 22 C 6.072309 9.922789 11.637831 6.957308 7.940226 23 C 6.758220 10.190971 11.223806 6.761012 7.982461 24 C 6.291562 9.292046 9.927143 5.610071 7.129385 25 C 4.977356 7.977242 8.988971 4.476271 6.115811 26 C 5.273546 2.370014 3.620750 2.360542 3.013034 27 C 6.427562 3.618475 2.346085 2.654380 3.657323 28 C 7.590261 4.070346 1.346305 4.037219 4.668903 29 C 7.835853 3.614009 2.350033 4.948380 5.139678 30 C 6.923887 2.343800 3.605849 4.797116 4.700971 31 C 5.610529 1.356969 4.059852 3.683378 3.672796 32 H 8.042571 6.912392 6.818207 4.792364 3.126616 33 H 6.810700 3.414285 5.070609 4.312022 2.133346 34 H 4.119042 4.772523 5.744946 0.977273 3.239229 35 H 2.847492 2.277999 6.220682 3.355037 4.117417 36 H 2.453657 7.245885 10.610177 6.049578 6.881746 37 H 4.423412 8.706340 11.364063 6.572985 7.289824 38 H 6.768947 10.780684 12.683520 7.976629 8.785362 39 H 7.115229 9.734304 9.769775 5.797393 7.454739 40 H 4.919297 7.364917 7.984438 3.632053 5.624331 41 H 6.569825 4.507258 2.584588 2.261002 3.778042 42 H 8.867458 4.502993 2.590840 5.991345 6.107023 43 H 7.360084 2.554592 4.506142 5.763561 5.427202 44 H 4.183932 2.295705 6.144184 3.359258 2.073761 45 H 3.538218 3.824540 6.766970 2.722166 2.044085 46 H 4.193704 4.642466 5.468659 2.622913 5.180890 47 H 3.433599 4.388279 6.570018 3.939667 5.961081 48 H 4.592860 3.472158 4.882121 3.366747 5.264979 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445431 6.432280 0.000000 9 N 9.148929 11.236744 7.628257 0.000000 10 C 1.317531 1.358383 5.738684 9.920564 0.000000 11 C 2.200636 1.319478 5.665613 11.311587 2.087733 12 C 2.439810 3.603077 3.364709 10.017475 3.477164 13 C 3.301370 4.419051 2.967197 10.000017 4.296938 14 C 4.615413 5.900607 2.476453 10.045428 5.733858 15 C 5.743489 6.938281 3.180592 10.374804 6.788617 16 C 4.729360 6.442419 1.300655 8.885592 5.999036 17 C 6.068451 8.067884 2.302816 7.749419 7.380603 18 C 5.263801 7.382191 1.381663 6.857085 6.566937 19 C 8.224538 10.370098 6.488163 1.157400 9.081491 20 C 5.637231 7.870873 2.467399 5.383595 6.858421 21 C 6.540831 8.785799 3.729556 4.825826 7.716652 22 C 7.254939 9.499992 4.874470 3.505099 8.323108 23 C 7.173951 9.384052 5.086556 2.591376 8.151105 24 C 6.357924 8.530679 4.254260 3.505678 7.339362 25 C 5.537085 7.735388 2.876107 4.827062 6.652126 26 C 4.023325 4.375623 4.426852 11.337583 4.658125 27 C 4.395870 4.489829 5.188399 11.515012 4.783794 28 C 5.476625 5.062895 6.534336 12.830375 5.627676 29 C 6.166653 5.514155 7.205116 13.913647 6.297663 30 C 5.907873 5.417569 6.682013 13.776844 6.202429 31 C 4.903366 4.866222 5.356597 12.553525 5.430357 32 H 2.098286 2.150987 6.361072 9.624372 1.081058 33 H 3.229561 2.145914 6.159639 12.257447 3.146780 34 H 3.249707 5.038601 1.920252 8.151124 4.392306 35 H 5.092180 6.131806 3.316642 10.936984 6.147895 36 H 6.943320 8.962440 3.345266 7.701447 8.239944 37 H 6.911524 9.106866 4.065527 5.629608 8.110453 38 H 8.082550 10.305741 5.830638 3.487252 9.117808 39 H 6.613430 8.677555 4.894414 3.488349 7.475996 40 H 5.131477 7.227733 2.532283 5.640029 6.225339 41 H 4.191339 4.563366 4.939784 10.716839 4.592954 42 H 7.112027 6.238072 8.277742 14.915930 7.120671 43 H 6.701299 6.082826 7.437761 14.683428 6.967528 44 H 3.265997 3.955294 4.073833 10.944663 4.121077 45 H 2.527104 4.182702 2.756228 9.189175 3.751153 46 H 5.641189 6.969245 3.005562 9.657327 6.671614 47 H 6.641800 7.926099 3.474316 10.554149 7.748227 48 H 6.090600 6.952397 4.187115 11.338903 6.994834 11 12 13 14 15 11 C 0.000000 12 C 2.526159 0.000000 13 C 3.390890 1.551718 0.000000 14 C 4.799088 2.544447 1.563225 0.000000 15 C 5.897729 3.918833 2.562542 1.535152 0.000000 16 C 5.462598 2.976851 2.526404 1.506937 2.481673 17 C 7.239182 4.809188 4.825298 3.916773 4.665027 18 C 6.686322 4.391022 4.275046 3.672865 4.350985 19 C 10.358178 8.947756 8.922491 8.919797 9.277951 20 C 7.391516 5.362236 5.284936 4.937170 5.489382 21 C 8.368396 6.395506 6.522019 6.142992 6.775344 22 C 9.240772 7.469388 7.586151 7.340211 7.892898 23 C 9.242054 7.658054 7.620206 7.538626 7.942921 24 C 8.367333 6.821652 6.596227 6.599922 6.886179 25 C 7.399670 5.630677 5.345115 5.240331 5.575321 26 C 3.313105 2.515594 1.525464 2.537324 2.998014 27 C 3.738593 3.583924 2.536354 3.621035 3.662671 28 C 4.396246 4.719032 3.806063 4.763663 4.651949 29 C 4.696315 5.076520 4.348397 5.118542 5.091921 30 C 4.359234 4.386267 3.844259 4.417088 4.634279 31 C 3.669150 3.103769 2.557284 3.122677 3.614981 32 H 3.131436 4.463971 5.221956 6.637850 7.638960 33 H 1.080374 2.860665 3.597863 4.874960 5.922379 34 H 4.401339 2.663892 1.930568 2.482079 3.077288 35 H 4.910094 2.738186 2.163837 1.091726 2.153322 36 H 8.162107 5.770334 5.884833 4.952560 5.661543 37 H 8.608999 6.547746 6.810693 6.305308 7.047601 38 H 10.072662 8.327371 8.545179 8.269047 8.869984 39 H 8.617250 7.278159 6.938168 7.076302 7.229277 40 H 6.859411 5.149577 4.633927 4.619268 4.804866 41 H 4.034292 3.830416 2.733403 3.865111 3.816599 42 H 5.526353 6.123470 5.431205 6.168421 6.054740 43 H 4.999839 5.062609 4.689741 5.088637 5.345051 44 H 2.720413 1.089663 2.184900 2.813174 4.225214 45 H 3.297676 1.089281 2.176740 2.737666 4.183382 46 H 6.079497 4.222576 2.784012 2.169330 1.091277 47 H 6.848211 4.710781 3.511998 2.171238 1.091848 48 H 5.883975 4.244498 2.834327 2.176346 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473568 4.226196 0.000000 21 C 4.717581 3.027143 2.500937 3.716518 1.399110 22 C 5.973067 4.402209 3.771734 2.451992 2.418992 23 C 6.320154 5.196350 4.265721 1.433977 2.792219 24 C 5.542388 4.933606 3.763194 2.452139 2.418940 25 C 4.161015 3.753901 2.487155 3.717392 1.398328 26 C 3.869695 6.254462 5.761967 10.288611 6.767449 27 C 4.877324 7.243324 6.561831 10.530615 7.377982 28 C 6.126865 8.530678 7.910495 11.866268 8.755304 29 C 6.576016 8.989331 8.553997 12.910299 9.549339 30 C 5.870135 8.219044 7.962922 12.723014 9.093147 31 C 4.531436 6.861597 6.611904 11.479359 7.764591 32 H 6.785367 7.984063 7.082162 8.879576 7.163080 33 H 5.739894 7.647443 7.230509 11.273899 8.085390 34 H 2.440859 4.190202 3.175597 7.094735 3.780944 35 H 2.120347 4.267093 4.331986 9.797984 5.703129 36 H 3.489498 1.079292 2.205135 6.597054 2.932770 37 H 4.820248 2.742032 2.723898 4.581618 2.158303 38 H 6.858819 5.066164 4.644152 2.672939 3.401457 39 H 6.184473 5.870679 4.631904 2.673275 3.401496 40 H 3.784517 4.022158 2.686836 4.590173 2.148068 41 H 4.899782 7.145642 6.290697 9.775352 6.920511 42 H 7.639177 10.054602 9.629527 13.928273 10.619143 43 H 6.510897 8.775359 8.659505 13.611556 9.864693 44 H 3.387670 5.160764 5.010514 9.858927 6.122990 45 H 2.569510 3.956075 3.547175 8.105941 4.479171 46 H 2.769338 4.791521 4.198246 8.597426 5.102229 47 H 2.685137 4.464744 4.392180 9.447920 5.588113 48 H 3.436932 5.698755 5.407224 10.257810 6.537324 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398244 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031942 9.070966 9.025993 7.925362 6.718690 27 C 8.702540 9.609487 9.366226 8.152158 7.069781 28 C 10.082643 10.990908 10.725154 9.490139 8.430813 29 C 10.839184 11.846402 11.706890 10.527260 9.387407 30 C 10.316665 11.422783 11.445317 10.360628 9.133100 31 C 8.963135 10.092020 10.174023 9.140584 7.882418 32 H 7.931281 8.369757 8.092806 7.334786 6.839086 33 H 9.088249 10.046328 10.106775 9.216374 8.167908 34 H 5.105342 5.995998 5.839452 4.726907 3.539261 35 H 6.797055 8.065464 8.393865 7.543032 6.170820 36 H 2.929223 4.246287 5.260326 5.271266 4.275221 37 H 1.083876 2.131767 3.383450 3.867950 3.396980 38 H 2.144872 1.083640 2.155119 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263984 9.056687 8.681815 7.414837 6.433357 42 H 11.915901 12.912383 12.744491 11.544435 10.426032 43 H 11.040905 12.199104 12.305215 11.267206 10.007191 44 H 7.076939 8.229142 8.540055 7.771990 6.543487 45 H 5.409969 6.503163 6.798018 6.086243 4.904884 46 H 6.455337 7.445034 7.325370 6.172335 4.940682 47 H 6.782546 7.941416 8.097215 7.135649 5.821609 48 H 7.837360 8.942438 8.944981 7.838053 6.554910 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389074 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626645 5.613890 6.430988 7.190916 7.201829 33 H 3.165183 3.687967 4.092622 4.082441 3.605939 34 H 3.200441 3.617294 4.999642 5.880574 5.636136 35 H 2.762626 4.037353 4.989104 5.046189 4.094160 36 H 7.309003 8.318975 9.601101 10.029736 9.215625 37 H 8.331637 9.142706 10.508569 11.151189 10.504515 38 H 10.046270 10.630541 12.013709 12.839168 12.369065 39 H 8.149330 8.192177 9.477636 10.607334 10.582079 40 H 5.905061 6.139512 7.478496 8.484787 8.322923 41 H 2.145753 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144059 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739793 3.987827 4.920179 4.975279 4.040010 45 H 3.460993 4.488568 5.708037 6.129144 5.423376 46 H 3.319635 3.649071 4.727894 5.433647 5.217460 47 H 4.007902 4.724301 5.633938 5.957154 5.405166 48 H 2.671985 3.194758 3.927420 4.236649 3.850503 31 32 33 34 35 31 C 0.000000 32 H 6.467275 0.000000 33 H 3.108957 4.161364 0.000000 34 H 4.434619 5.022900 4.980529 0.000000 35 H 2.827858 7.126651 4.780460 3.484034 0.000000 36 H 7.860851 8.794924 8.574663 5.230839 5.211451 37 H 9.129085 8.392450 9.261825 5.633147 6.806458 38 H 11.022881 9.122469 10.880951 7.018214 8.931572 39 H 9.437834 7.381281 9.492907 5.012886 8.081814 40 H 7.130801 6.478497 7.590143 2.756899 5.632910 41 H 3.363411 5.279539 4.250970 3.182696 4.521243 42 H 3.383811 7.969346 4.846791 6.933347 6.052372 43 H 2.132491 7.987645 4.103469 6.554138 4.562657 44 H 2.799886 5.158748 2.678222 3.644675 2.561447 45 H 4.098892 4.602184 3.784175 2.559226 3.028721 46 H 4.242263 7.414803 6.258630 2.654000 3.060110 47 H 4.428916 8.595972 6.840326 3.882246 2.514211 48 H 3.069595 7.888033 5.750203 3.754968 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316975 0.000000 38 H 4.708594 2.455995 0.000000 39 H 6.282685 4.951682 4.298160 0.000000 40 H 4.744364 4.292282 4.950941 2.470236 0.000000 41 H 8.221591 8.815423 10.100101 7.352225 5.457122 42 H 11.091005 12.233446 13.910337 11.583505 9.503158 43 H 9.723074 11.144936 13.113512 11.541494 9.239399 44 H 6.056431 7.087529 9.033017 8.286830 6.107742 45 H 4.864549 5.513202 7.319030 6.656095 4.598615 46 H 5.799078 6.885529 8.469010 6.399605 4.061921 47 H 5.351709 6.962971 8.869538 7.555350 5.164389 48 H 6.691915 8.110881 9.929667 8.105715 5.719923 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478589 5.974381 4.513717 0.000000 45 H 4.571403 7.186902 6.069413 1.770147 0.000000 46 H 3.490837 6.387379 6.050833 4.763309 4.411462 47 H 4.893553 6.870281 5.983378 4.909285 4.829051 48 H 3.557921 5.131724 4.545103 4.417890 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299187 0.0724519 0.0654870 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4534651012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000013 -0.000016 0.000016 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2852 2398. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000195 0.000000774 0.000000146 2 9 0.000000388 0.000001055 0.000000600 3 9 -0.000000383 0.000000429 -0.000000056 4 8 -0.000000249 -0.000000056 0.000000018 5 7 0.000000769 0.000000144 0.000000003 6 7 0.000000767 -0.000000376 0.000000473 7 7 0.000000711 -0.000000297 0.000000539 8 7 -0.000000101 -0.000000110 0.000000038 9 7 -0.000000524 -0.000002074 -0.000001168 10 6 0.000001008 -0.000001270 0.000000309 11 6 0.000001190 -0.000000006 0.000000484 12 6 0.000000165 -0.000000368 0.000000425 13 6 0.000000249 0.000000755 -0.000000079 14 6 -0.000000401 0.000000172 0.000000311 15 6 -0.000000328 0.000000960 -0.000000007 16 6 -0.000000496 0.000000800 -0.000000118 17 6 -0.000000215 0.000000310 -0.000000031 18 6 -0.000000040 -0.000000060 -0.000000294 19 6 -0.000000338 -0.000001810 -0.000000860 20 6 -0.000000147 -0.000000550 -0.000000176 21 6 -0.000000076 -0.000000635 -0.000000473 22 6 0.000000139 -0.000001206 -0.000000593 23 6 -0.000000574 -0.000001228 -0.000000764 24 6 -0.000000479 -0.000001203 -0.000000618 25 6 -0.000000474 -0.000000802 -0.000000542 26 6 -0.000000164 0.000000506 0.000000378 27 6 -0.000000131 0.000000451 -0.000000030 28 6 -0.000000078 0.000000513 0.000000279 29 6 -0.000000106 0.000000974 0.000000300 30 6 0.000000207 0.000001131 0.000000442 31 6 0.000000190 0.000000957 0.000000755 32 1 0.000000990 -0.000001055 0.000000151 33 1 0.000000884 0.000000114 0.000000698 34 1 -0.000000093 -0.000000160 -0.000000175 35 1 -0.000000088 0.000000916 0.000000341 36 1 0.000000009 0.000000222 0.000000056 37 1 0.000000025 -0.000000460 -0.000000180 38 1 -0.000000028 -0.000001216 -0.000000541 39 1 -0.000000690 -0.000001371 -0.000000909 40 1 -0.000000600 -0.000000591 -0.000000619 41 1 -0.000000248 0.000000087 -0.000000186 42 1 -0.000000071 0.000001107 0.000000405 43 1 0.000000289 0.000001409 0.000000694 44 1 0.000000652 0.000000517 0.000000532 45 1 0.000000611 0.000000082 0.000000415 46 1 -0.000000858 0.000000515 -0.000000332 47 1 -0.000000823 0.000000986 -0.000000085 48 1 -0.000000635 0.000001018 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002074 RMS 0.000000630 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 0.000000093 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= 7.14D-11 DEPred=-3.59D-11 R=-1.99D+00 Trust test=-1.99D+00 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00296 0.00308 0.00453 0.00543 0.00769 Eigenvalues --- 0.00887 0.01076 0.01336 0.01653 0.01679 Eigenvalues --- 0.01848 0.01974 0.02125 0.02137 0.02167 Eigenvalues --- 0.02178 0.02194 0.02223 0.02232 0.02238 Eigenvalues --- 0.02244 0.02253 0.02265 0.02274 0.02287 Eigenvalues --- 0.02297 0.02312 0.02336 0.02404 0.02523 Eigenvalues --- 0.02565 0.02989 0.03283 0.03583 0.04425 Eigenvalues --- 0.04823 0.05172 0.05281 0.05530 0.05586 Eigenvalues --- 0.05757 0.06010 0.06738 0.07059 0.07524 Eigenvalues --- 0.08470 0.08538 0.08736 0.09785 0.12967 Eigenvalues --- 0.15122 0.15738 0.15945 0.15961 0.15984 Eigenvalues --- 0.15996 0.16001 0.16003 0.16004 0.16018 Eigenvalues --- 0.16038 0.16138 0.16679 0.17416 0.18145 Eigenvalues --- 0.19440 0.19697 0.21852 0.22016 0.22276 Eigenvalues --- 0.22760 0.23089 0.23343 0.23632 0.23943 Eigenvalues --- 0.24137 0.24631 0.24966 0.25002 0.25032 Eigenvalues --- 0.25315 0.25735 0.25827 0.26400 0.27082 Eigenvalues --- 0.28690 0.29465 0.30126 0.30471 0.32513 Eigenvalues --- 0.33089 0.33802 0.34305 0.34635 0.34719 Eigenvalues --- 0.34835 0.35035 0.35117 0.35268 0.35525 Eigenvalues --- 0.35543 0.35582 0.35602 0.35697 0.35754 Eigenvalues --- 0.35982 0.36076 0.36206 0.36454 0.37331 Eigenvalues --- 0.38653 0.40808 0.42024 0.42742 0.43418 Eigenvalues --- 0.43718 0.44379 0.46002 0.46143 0.46761 Eigenvalues --- 0.47289 0.47382 0.47692 0.47859 0.48435 Eigenvalues --- 0.48751 0.48966 0.51746 0.52033 0.52209 Eigenvalues --- 0.52961 0.53998 0.55804 0.59865 0.63028 Eigenvalues --- 0.66969 0.70035 1.31065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.41032522D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.96456314D-03 Quartic linear search produced a step of -0.86337. Iteration 1 RMS(Cart)= 0.00003753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 -0.00000 -0.00000 0.00000 -0.00000 3.27789 R2 3.24730 0.00000 -0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 0.00000 -0.00000 2.56430 R4 2.54415 -0.00000 -0.00000 0.00000 -0.00000 2.54415 R5 2.65924 0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 -0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 -0.00000 0.00000 2.55584 R8 2.53900 -0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 -0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 -0.00000 0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 -0.00000 0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 0.00000 -0.00000 2.84770 R25 2.06306 0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78464 0.00000 0.00000 -0.00000 0.00000 2.78464 R32 2.70982 0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64394 -0.00000 -0.00000 0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 -0.00000 0.00000 0.00000 2.64246 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 -0.00000 0.00000 2.04823 R37 2.64230 -0.00000 -0.00000 0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 -0.00000 0.00000 2.63154 R44 2.63187 -0.00000 -0.00000 0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86280 0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 -0.00000 0.00000 -0.00000 2.11318 A5 2.25996 0.00000 0.00000 -0.00000 0.00000 2.25997 A6 1.79151 -0.00000 0.00000 -0.00000 0.00000 1.79151 A7 1.78797 0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 -0.00000 -0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 -0.00000 -0.00000 0.00000 0.00000 2.00639 A10 2.12462 0.00000 0.00000 -0.00000 0.00000 2.12462 A11 2.15215 -0.00000 -0.00000 0.00000 -0.00000 2.15215 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 -0.00000 -0.00000 0.00000 0.00000 1.89735 A17 1.85714 -0.00000 -0.00000 0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 0.00000 0.00000 -0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 -0.00000 0.00000 1.89647 A21 1.91525 0.00000 -0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 -0.00000 0.00000 0.00000 0.00000 1.86985 A24 1.91186 -0.00000 -0.00000 0.00000 0.00000 1.91186 A25 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A26 1.92793 0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 0.00000 -0.00000 -0.00000 -0.00000 1.94765 A28 1.93272 -0.00000 -0.00000 -0.00000 -0.00000 1.93272 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90809 0.00000 0.00000 -0.00000 0.00000 1.90809 A31 1.90145 -0.00000 0.00000 -0.00000 -0.00000 1.90145 A32 1.89019 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92382 0.00000 0.00000 -0.00000 0.00000 1.92382 A34 1.92587 0.00000 -0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 -0.00000 -0.00000 -0.00000 -0.00000 1.93359 A36 1.89594 -0.00000 -0.00000 0.00000 -0.00000 1.89594 A37 1.89557 -0.00000 -0.00000 0.00000 -0.00000 1.89557 A38 1.88809 -0.00000 -0.00000 0.00000 -0.00000 1.88809 A39 1.98330 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14198 0.00000 0.00000 0.00000 0.00000 2.14199 A41 2.15752 -0.00000 -0.00000 -0.00000 -0.00000 2.15752 A42 1.92821 0.00000 -0.00000 0.00000 -0.00000 1.92821 A43 2.10941 0.00000 0.00000 -0.00000 0.00000 2.10941 A44 2.24536 -0.00000 -0.00000 0.00000 -0.00000 2.24536 A45 1.99024 -0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08638 0.00000 -0.00000 -0.00000 -0.00000 2.08638 A47 2.20649 0.00000 -0.00000 0.00000 0.00000 2.20649 A48 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A49 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09402 A50 2.07672 -0.00000 0.00000 -0.00000 0.00000 2.07672 A51 2.10757 -0.00000 -0.00000 0.00000 -0.00000 2.10757 A52 2.09802 -0.00000 -0.00000 0.00000 -0.00000 2.09802 A53 2.07746 0.00000 0.00000 -0.00000 0.00000 2.07746 A54 2.08948 0.00000 0.00000 0.00000 0.00000 2.08948 A55 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A56 2.09439 -0.00000 -0.00000 0.00000 0.00000 2.09439 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09440 0.00000 -0.00000 -0.00000 -0.00000 2.09440 A59 2.09558 -0.00000 0.00000 -0.00000 0.00000 2.09558 A60 2.08963 0.00000 -0.00000 0.00000 -0.00000 2.08963 A61 2.09410 -0.00000 -0.00000 0.00000 -0.00000 2.09410 A62 2.09944 0.00000 0.00000 -0.00000 0.00000 2.09944 A63 2.10734 -0.00000 -0.00000 0.00000 -0.00000 2.10734 A64 2.08384 -0.00000 -0.00000 0.00000 -0.00000 2.08384 A65 2.09198 0.00000 0.00000 -0.00000 0.00000 2.09198 A66 2.10600 -0.00000 -0.00000 0.00000 0.00000 2.10600 A67 2.13522 -0.00000 -0.00000 -0.00000 -0.00000 2.13522 A68 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 A69 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A70 2.09064 0.00000 0.00000 -0.00000 0.00000 2.09064 A71 2.10079 -0.00000 -0.00000 0.00000 -0.00000 2.10079 A72 2.06804 0.00000 0.00000 -0.00000 0.00000 2.06804 A73 2.07462 -0.00000 -0.00000 -0.00000 -0.00000 2.07462 A74 2.14053 -0.00000 -0.00000 0.00000 -0.00000 2.14053 A75 2.06137 -0.00000 -0.00000 0.00000 0.00000 2.06137 A76 2.09964 0.00000 0.00000 -0.00000 -0.00000 2.09964 A77 2.12217 -0.00000 -0.00000 0.00000 0.00000 2.12217 A78 2.07931 0.00000 0.00000 -0.00000 0.00000 2.07931 A79 2.12245 -0.00000 -0.00000 0.00000 -0.00000 2.12245 A80 2.08142 0.00000 0.00000 -0.00000 0.00000 2.08142 A81 2.07799 0.00000 0.00000 -0.00000 0.00000 2.07799 A82 2.05365 0.00000 0.00000 -0.00000 0.00000 2.05365 A83 2.15155 -0.00000 -0.00000 0.00000 -0.00000 2.15155 A84 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 A85 3.14188 0.00000 -0.00000 -0.00000 -0.00000 3.14188 D1 0.00035 0.00000 -0.00000 -0.00000 -0.00000 0.00035 D2 3.11345 0.00000 0.00000 -0.00000 0.00000 3.11345 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11454 0.00000 0.00000 -0.00000 0.00000 -3.11453 D5 1.27071 -0.00000 0.00001 0.00001 0.00002 1.27072 D6 -0.83677 0.00000 0.00001 0.00001 0.00002 -0.83675 D7 -2.93557 -0.00000 0.00001 0.00001 0.00002 -2.93555 D8 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D9 3.11820 -0.00000 0.00000 -0.00000 -0.00000 3.11820 D10 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D11 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13405 D12 -3.11609 -0.00000 -0.00000 0.00000 -0.00000 -3.11609 D13 0.03455 -0.00000 -0.00000 0.00000 -0.00000 0.03455 D14 -1.55948 -0.00000 -0.00000 0.00000 0.00000 -1.55947 D15 2.58135 -0.00000 -0.00000 0.00000 0.00000 2.58136 D16 0.54171 0.00000 0.00000 0.00000 0.00000 0.54171 D17 1.55237 -0.00000 0.00000 0.00000 0.00000 1.55237 D18 -0.58999 0.00000 0.00000 0.00000 0.00000 -0.58998 D19 -2.62963 0.00000 0.00000 0.00000 0.00000 -2.62963 D20 -0.00012 0.00000 0.00000 -0.00000 0.00000 -0.00012 D21 3.13439 -0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D23 -3.13513 0.00000 0.00000 -0.00000 0.00000 -3.13513 D24 0.00133 0.00000 0.00000 -0.00000 0.00000 0.00133 D25 3.13347 0.00000 0.00000 -0.00000 0.00000 3.13347 D26 -0.00743 -0.00000 0.00000 0.00000 0.00000 -0.00742 D27 -3.12023 -0.00000 -0.00000 0.00000 -0.00000 -3.12023 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-3.14105 D119 -3.14144 0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 D121 3.13817 0.00000 -0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 -0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.018491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978048 7.926436 6.673596 2 9 0 -1.989413 10.819167 2.821712 3 9 0 2.367569 9.376281 -0.054895 4 8 0 1.084487 8.418448 4.469838 5 7 0 1.125869 11.197419 5.089300 6 7 0 2.143104 10.918426 5.935845 7 7 0 2.702417 12.622719 4.566906 8 7 0 -0.492322 7.381527 6.489979 9 7 0 3.769261 4.254709 11.990180 10 6 0 3.060285 11.796384 5.583914 11 6 0 1.480538 12.212801 4.284058 12 6 0 -0.101830 10.427949 5.115860 13 6 0 -0.055089 9.191362 4.179648 14 6 0 -1.351165 8.339218 4.373846 15 6 0 -1.368860 7.117863 3.443970 16 6 0 -1.478309 7.879558 5.803322 17 6 0 -2.193842 7.228707 8.034142 18 6 0 -0.874523 7.012767 7.765491 19 6 0 2.985373 4.722530 11.278677 20 6 0 0.121026 6.429864 8.682284 21 6 0 -0.114495 6.371349 10.060186 22 6 0 0.818179 5.810035 10.914169 23 6 0 2.013885 5.301891 10.397291 24 6 0 2.264445 5.361980 9.023827 25 6 0 1.322521 5.922469 8.178020 26 6 0 0.069756 9.649395 2.729938 27 6 0 1.178922 9.295019 1.966152 28 6 0 1.283335 9.734473 0.658318 29 6 0 0.320489 10.524934 0.057866 30 6 0 -0.791308 10.885718 0.808377 31 6 0 -0.893041 10.445741 2.114686 32 1 0 4.018741 11.847743 6.081319 33 1 0 0.825696 12.618024 3.526308 34 1 0 0.912959 7.973628 5.322935 35 1 0 -2.207699 8.974690 4.140629 36 1 0 -2.744109 7.002926 8.934754 37 1 0 -1.027607 6.782089 10.475284 38 1 0 0.628819 5.770777 11.980413 39 1 0 3.191750 4.967839 8.624693 40 1 0 1.511321 5.963702 7.112581 41 1 0 1.953980 8.677621 2.398860 42 1 0 0.440832 10.847477 -0.969073 43 1 0 -1.579815 11.502652 0.394570 44 1 0 -0.929719 11.081079 4.841295 45 1 0 -0.240075 10.104674 6.146838 46 1 0 -0.486686 6.499192 3.616893 47 1 0 -2.259802 6.513967 3.627448 48 1 0 -1.377165 7.427790 2.397713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917551 0.000000 3 F 8.714945 5.416648 0.000000 4 O 4.647883 4.234222 4.799682 0.000000 5 N 5.481921 3.871694 5.596525 2.847476 0.000000 6 N 5.976829 5.175459 6.190118 3.085406 1.352495 7 N 7.665566 5.320881 5.657961 4.505886 2.188579 8 N 2.551367 5.245459 7.415753 2.764508 4.375098 9 N 9.342046 12.661566 13.163551 9.005569 10.139570 10 C 7.254335 5.838165 6.175186 4.068832 2.084555 11 C 6.630371 4.015126 5.259200 3.819487 1.343580 12 C 4.117856 2.996521 5.825860 2.421320 1.449150 13 C 4.045183 2.869730 4.882091 1.407210 2.499278 14 C 2.847102 2.994433 5.875221 2.438830 3.849271 15 C 3.697805 3.804201 5.594945 2.960210 5.057031 16 C 1.734587 4.218120 7.165868 2.938793 4.277823 17 C 1.718397 6.332663 9.531582 4.986701 5.953424 18 C 2.540047 6.338187 8.789528 4.083502 5.354893 19 C 8.187440 11.551525 12.267392 7.977058 9.148242 20 C 3.984823 7.620121 9.490343 4.756829 6.053827 21 C 4.699705 8.700225 10.839977 6.072904 7.038406 22 C 6.072310 9.922794 11.637829 6.957308 7.940257 23 C 6.758220 10.190983 11.223811 6.761021 7.982518 24 C 6.291562 9.292063 9.927156 5.610090 7.129460 25 C 4.977356 7.977255 8.988984 4.476291 6.115878 26 C 5.273532 2.370014 3.620750 2.360543 3.013028 27 C 6.427554 3.618475 2.346085 2.654381 3.657320 28 C 7.590254 4.070346 1.346305 4.037220 4.668897 29 C 7.835842 3.614009 2.350033 4.948380 5.139668 30 C 6.923870 2.343800 3.605849 4.797116 4.700960 31 C 5.610509 1.356969 4.059852 3.683378 3.672785 32 H 8.042543 6.912375 6.818182 4.792366 3.126616 33 H 6.810645 3.414261 5.070630 4.312036 2.133346 34 H 4.119034 4.772523 5.744944 0.977272 3.239250 35 H 2.847490 2.278001 6.220673 3.355037 4.117424 36 H 2.453657 7.245864 10.610176 6.049572 6.881716 37 H 4.423413 8.706334 11.364054 6.572975 7.289817 38 H 6.768949 10.780686 12.683515 7.976624 8.785382 39 H 7.115229 9.734325 9.769794 5.797420 7.454833 40 H 4.919295 7.364933 7.984458 3.632087 5.624414 41 H 6.569821 4.507258 2.584588 2.261004 3.778043 42 H 8.867447 4.502993 2.590840 5.991346 6.107013 43 H 7.360065 2.554592 4.506142 5.763561 5.427190 44 H 4.183868 2.295706 6.144194 3.359258 2.073761 45 H 3.538176 3.824546 6.766967 2.722159 2.044085 46 H 4.193727 4.642487 5.468677 2.622907 5.180892 47 H 3.433652 4.388287 6.570011 3.939662 5.961082 48 H 4.592891 3.472184 4.882103 3.366725 5.264971 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445469 6.432314 0.000000 9 N 9.149016 11.236848 7.628256 0.000000 10 C 1.317531 1.358383 5.738723 9.920673 0.000000 11 C 2.200636 1.319478 5.665641 11.311667 2.087733 12 C 2.439810 3.603078 3.364726 10.017511 3.477163 13 C 3.301368 4.419052 2.967206 10.000030 4.296936 14 C 4.615417 5.900608 2.476450 10.045423 5.733861 15 C 5.743484 6.938279 3.180567 10.374760 6.788612 16 C 4.729367 6.442420 1.300655 8.885591 5.999042 17 C 6.068442 8.067865 2.302816 7.749419 7.380593 18 C 5.263825 7.382209 1.381663 6.857085 6.566962 19 C 8.224622 10.370194 6.488162 1.157400 9.081594 20 C 5.637279 7.870919 2.467399 5.383595 6.858475 21 C 6.540860 8.785826 3.729556 4.825826 7.716686 22 C 7.254984 9.500040 4.874469 3.505099 8.323162 23 C 7.174028 9.384135 5.086555 2.591376 8.151196 24 C 6.358023 8.530785 4.254258 3.505677 7.339477 25 C 5.537174 7.735478 2.876106 4.827061 6.652225 26 C 4.023313 4.375615 4.426858 11.337595 4.658112 27 C 4.395857 4.489827 5.188403 11.515021 4.783781 28 C 5.476608 5.062886 6.534339 12.830383 5.627657 29 C 6.166635 5.514138 7.205119 13.913657 6.297640 30 C 5.907856 5.417547 6.682017 13.776857 6.202406 31 C 4.903352 4.866203 5.356601 12.553538 5.430338 32 H 2.098286 2.150987 6.361115 9.624502 1.081058 33 H 3.229561 2.145914 6.159661 12.257518 3.146780 34 H 3.249731 5.038629 1.920258 8.151133 4.392333 35 H 5.092190 6.131808 3.316645 10.936989 6.147901 36 H 6.943303 8.962411 3.345266 7.701449 8.239925 37 H 6.911527 9.106864 4.065527 5.629609 8.110458 38 H 8.082584 10.305776 5.830638 3.487253 9.117849 39 H 6.613551 8.677688 4.894413 3.488348 7.476139 40 H 5.131584 7.227841 2.532280 5.640029 6.225456 41 H 4.191328 4.563374 4.939789 10.716847 4.592947 42 H 7.112007 6.238053 8.277744 14.915940 7.120646 43 H 6.701282 6.082799 7.437764 14.683442 6.967504 44 H 3.265997 3.955294 4.073840 10.944693 4.121078 45 H 2.527104 4.182702 2.756248 9.189206 3.751153 46 H 5.641184 6.969252 3.005523 9.657263 6.671613 47 H 6.641802 7.926099 3.474296 10.554105 7.748227 48 H 6.090584 6.952386 4.187091 11.338852 6.994817 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390892 1.551717 0.000000 14 C 4.799089 2.544449 1.563226 0.000000 15 C 5.897730 3.918833 2.562541 1.535152 0.000000 16 C 5.462595 2.976843 2.526401 1.506936 2.481673 17 C 7.239157 4.809161 4.825288 3.916773 4.665036 18 C 6.686333 4.391021 4.275046 3.672862 4.350972 19 C 10.358252 8.947790 8.922504 8.919792 9.277909 20 C 7.391551 5.362250 5.284942 4.937167 5.489356 21 C 8.368414 6.395508 6.522019 6.142990 6.775325 22 C 9.240807 7.469400 7.586155 7.340208 7.892872 23 C 9.242119 7.658083 7.620218 7.538621 7.942883 24 C 8.367417 6.821694 6.596247 6.599917 6.886133 25 C 7.399743 5.630715 5.345134 5.240326 5.575278 26 C 3.313102 2.515594 1.525464 2.537324 2.998018 27 C 3.738598 3.583925 2.536354 3.621034 3.662670 28 C 4.396247 4.719033 3.806062 4.763661 4.651950 29 C 4.696307 5.076521 4.348397 5.118540 5.091928 30 C 4.359219 4.386267 3.844259 4.417088 4.634291 31 C 3.669136 3.103769 2.557283 3.122678 3.614993 32 H 3.131435 4.463970 5.221954 6.637853 7.638954 33 H 1.080374 2.860666 3.597867 4.874959 5.922384 34 H 4.401363 2.663901 1.930569 2.482072 3.077262 35 H 4.910095 2.738197 2.163839 1.091726 2.153322 36 H 8.162072 5.770301 5.884821 4.952560 5.661557 37 H 8.608990 6.547732 6.810685 6.305307 7.047594 38 H 10.072685 8.327376 8.545178 8.269044 8.869962 39 H 8.617357 7.278213 6.938194 7.076296 7.229222 40 H 6.859500 5.149627 4.633954 4.619261 4.804813 41 H 4.034305 3.830417 2.733403 3.865109 3.816591 42 H 5.526344 6.123471 5.431204 6.168419 6.054747 43 H 4.999819 5.062609 4.689741 5.088638 5.345066 44 H 2.720413 1.089663 2.184900 2.813171 4.225216 45 H 3.297675 1.089281 2.176739 2.737674 4.183383 46 H 6.079507 4.222576 2.784016 2.169331 1.091277 47 H 6.848211 4.710782 3.511997 2.171237 1.091848 48 H 5.883969 4.244497 2.834319 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737621 6.605467 5.699689 0.000000 20 C 3.598320 2.533151 1.473568 4.226195 0.000000 21 C 4.717581 3.027144 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451991 2.418992 23 C 6.320153 5.196351 4.265720 1.433977 2.792219 24 C 5.542387 4.933606 3.763194 2.452139 2.418940 25 C 4.161014 3.753901 2.487154 3.717392 1.398328 26 C 3.869693 6.254454 5.761967 10.288623 6.767454 27 C 4.877323 7.243320 6.561833 10.530624 7.377986 28 C 6.126863 8.530674 7.910496 11.866276 8.755308 29 C 6.576013 8.989324 8.553996 12.910309 9.549343 30 C 5.870131 8.219033 7.962921 12.723025 9.093151 31 C 4.531432 6.861585 6.611902 11.479371 7.764595 32 H 6.785376 7.984059 7.082193 8.879698 7.163142 33 H 5.739886 7.647412 7.230513 11.273963 8.085417 34 H 2.440857 4.190198 3.175598 7.094744 3.780950 35 H 2.120348 4.267094 4.331989 9.797989 5.703133 36 H 3.489498 1.079292 2.205135 6.597056 2.932770 37 H 4.820249 2.742034 2.723899 4.581618 2.158303 38 H 6.858819 5.066166 4.644152 2.672939 3.401457 39 H 6.184471 5.870679 4.631904 2.673274 3.401496 40 H 3.784514 4.022157 2.686835 4.590174 2.148067 41 H 4.899783 7.145641 6.290699 9.775359 6.920516 42 H 7.639174 10.054595 9.629526 13.928282 10.619146 43 H 6.510893 8.775346 8.659503 13.611568 9.864697 44 H 3.387652 5.160722 5.010503 9.858954 6.122995 45 H 2.569507 3.956047 3.547175 8.105970 4.479186 46 H 2.769332 4.791520 4.198219 8.597363 5.102186 47 H 2.685144 4.464769 4.392175 9.447879 5.588093 48 H 3.436932 5.698766 5.407211 10.257762 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031941 9.070968 9.026003 7.925378 6.718705 27 C 8.702537 9.609488 9.366234 8.152173 7.069796 28 C 10.082641 10.990908 10.725161 9.490153 8.430826 29 C 10.839182 11.846403 11.706898 10.527274 9.387419 30 C 10.316664 11.422785 11.445326 10.360642 9.133113 31 C 8.963134 10.092024 10.174034 9.140600 7.882431 32 H 7.931324 8.369824 8.092913 7.334918 6.839198 33 H 9.088260 10.046355 10.106830 9.216446 8.167969 34 H 5.105341 5.996000 5.839461 4.726925 3.539280 35 H 6.797062 8.065471 8.393870 7.543034 6.170822 36 H 2.929225 4.246289 5.260327 5.271266 4.275221 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868039 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263981 9.056686 8.681822 7.414853 6.433373 42 H 11.915899 12.912383 12.744499 11.544448 10.426044 43 H 11.040905 12.199108 12.305225 11.267221 10.007203 44 H 7.076933 8.229147 8.540077 7.772024 6.543515 45 H 5.409970 6.503174 6.798045 6.086282 4.904921 46 H 6.455300 7.444988 7.325311 6.172269 4.940619 47 H 6.782537 7.941397 8.097179 7.135600 5.821565 48 H 7.837340 8.942409 8.944938 7.838002 6.554864 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626630 5.613873 6.430964 7.190888 7.201803 33 H 3.165187 3.687983 4.092636 4.082444 3.605930 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762622 4.037346 4.989096 5.046181 4.094153 36 H 7.308993 8.318971 9.601096 10.029727 9.215612 37 H 8.331629 9.142698 10.508561 11.151181 10.504509 38 H 10.046269 10.630537 12.013705 12.839166 12.369065 39 H 8.149353 8.192199 9.477656 10.607354 10.582100 40 H 5.905083 6.139535 7.478516 8.484805 8.322940 41 H 2.145753 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739799 3.987835 4.920188 4.975289 4.040018 45 H 3.460994 4.488566 5.708036 6.129145 5.423380 46 H 3.319653 3.649088 4.727915 5.433672 5.217486 47 H 4.007901 4.724296 5.633933 5.957152 5.405167 48 H 2.671981 3.194741 3.927409 4.236651 3.850517 31 32 33 34 35 31 C 0.000000 32 H 6.467255 0.000000 33 H 3.108947 4.161364 0.000000 34 H 4.434618 5.022927 4.980552 0.000000 35 H 2.827854 7.126659 4.780455 3.484032 0.000000 36 H 7.860837 8.794912 8.574621 5.230835 5.211451 37 H 9.129078 8.392461 9.261811 5.633139 6.806466 38 H 11.022882 9.122521 10.880967 7.018212 8.931580 39 H 9.437855 7.381446 9.493001 5.012909 8.081815 40 H 7.130819 6.478626 7.590220 2.756932 5.632908 41 H 3.363411 5.279527 4.250993 3.182695 4.521237 42 H 3.383811 7.969315 4.846794 6.933345 6.052363 43 H 2.132492 7.987618 4.103452 6.554138 4.562652 44 H 2.799892 5.158749 2.678221 3.644680 2.561453 45 H 4.098895 4.602184 3.784174 2.559229 3.028743 46 H 4.242286 7.414800 6.258646 2.653968 3.060111 47 H 4.428919 8.595972 6.840324 3.882228 2.514205 48 H 3.069610 7.888012 5.750204 3.754934 2.473953 36 37 38 39 40 36 H 0.000000 37 H 2.316977 0.000000 38 H 4.708596 2.455995 0.000000 39 H 6.282685 4.951682 4.298159 0.000000 40 H 4.744363 4.292282 4.950941 2.470236 0.000000 41 H 8.221590 8.815414 10.100096 7.352248 5.457148 42 H 11.090997 12.233438 13.910335 11.583524 9.503175 43 H 9.723058 11.144930 13.113513 11.541514 9.239414 44 H 6.056381 7.087506 9.033015 8.286876 6.107780 45 H 4.864515 5.513187 7.319033 6.656144 4.598662 46 H 5.799082 6.885503 8.468967 6.399531 4.061848 47 H 5.351741 6.962978 8.869526 7.555289 5.164330 48 H 6.691931 8.110874 9.929643 8.105653 5.719867 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478596 5.974392 4.513725 0.000000 45 H 4.571399 7.186903 6.069418 1.770147 0.000000 46 H 3.490846 6.387406 6.050860 4.763311 4.411455 47 H 4.893545 6.870279 5.983382 4.909283 4.829058 48 H 3.557894 5.131727 4.545124 4.417898 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299193 0.0724515 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4530792624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40162.chk" B after Tr= -0.000037 0.000006 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000045 0.000017 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3133 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2251 199. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000012 0.000000445 0.000000067 2 9 0.000000380 0.000001055 0.000000624 3 9 -0.000000386 0.000000424 -0.000000050 4 8 -0.000000138 -0.000000168 0.000000004 5 7 0.000000784 0.000000109 0.000000245 6 7 0.000000680 -0.000000449 0.000000311 7 7 0.000000873 -0.000000509 0.000000481 8 7 -0.000000101 0.000000226 0.000000025 9 7 -0.000000620 -0.000001975 -0.000001261 10 6 0.000001034 -0.000000954 0.000000413 11 6 0.000001007 -0.000000114 0.000000440 12 6 0.000000255 -0.000000166 0.000000387 13 6 0.000000102 0.000000559 0.000000004 14 6 -0.000000181 0.000000420 0.000000256 15 6 -0.000000596 0.000000850 -0.000000046 16 6 -0.000000396 0.000000567 -0.000000031 17 6 -0.000000144 0.000000310 0.000000048 18 6 -0.000000092 -0.000000086 -0.000000278 19 6 -0.000000027 -0.000002020 -0.000000555 20 6 -0.000000151 -0.000000543 -0.000000235 21 6 -0.000000151 -0.000000724 -0.000000450 22 6 -0.000000165 -0.000001043 -0.000000517 23 6 -0.000000553 -0.000001206 -0.000000881 24 6 -0.000000476 -0.000001168 -0.000000854 25 6 -0.000000480 -0.000000668 -0.000000560 26 6 -0.000000079 0.000000525 0.000000340 27 6 -0.000000141 0.000000376 0.000000011 28 6 -0.000000121 0.000000546 0.000000174 29 6 -0.000000044 0.000000971 0.000000309 30 6 0.000000195 0.000001124 0.000000519 31 6 0.000000118 0.000000980 0.000000604 32 1 0.000001002 -0.000001073 0.000000184 33 1 0.000000921 0.000000149 0.000000674 34 1 -0.000000042 -0.000000063 -0.000000149 35 1 0.000000009 0.000001081 0.000000428 36 1 -0.000000008 0.000000215 0.000000048 37 1 0.000000050 -0.000000498 -0.000000175 38 1 -0.000000025 -0.000001229 -0.000000489 39 1 -0.000000630 -0.000001369 -0.000000917 40 1 -0.000000571 -0.000000633 -0.000000591 41 1 -0.000000256 0.000000092 -0.000000167 42 1 -0.000000063 0.000001114 0.000000417 43 1 0.000000294 0.000001423 0.000000710 44 1 0.000000684 0.000000532 0.000000531 45 1 0.000000515 0.000000018 0.000000350 46 1 -0.000000826 0.000000557 -0.000000367 47 1 -0.000000786 0.000000987 -0.000000043 48 1 -0.000000664 0.000001002 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000074 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 98 150 DE= -3.00D-11 DEPred=-2.02D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00291 0.00349 0.00455 0.00519 0.00682 Eigenvalues --- 0.00884 0.01065 0.01337 0.01628 0.01675 Eigenvalues --- 0.01847 0.01974 0.02125 0.02137 0.02167 Eigenvalues --- 0.02178 0.02194 0.02223 0.02232 0.02238 Eigenvalues --- 0.02244 0.02253 0.02265 0.02274 0.02287 Eigenvalues --- 0.02296 0.02313 0.02328 0.02389 0.02523 Eigenvalues --- 0.02557 0.02979 0.03283 0.03585 0.04426 Eigenvalues --- 0.04828 0.05138 0.05282 0.05530 0.05585 Eigenvalues --- 0.05756 0.06015 0.06738 0.07057 0.07504 Eigenvalues --- 0.08470 0.08538 0.08756 0.09787 0.12964 Eigenvalues --- 0.15122 0.15736 0.15948 0.15961 0.15984 Eigenvalues --- 0.15995 0.16001 0.16003 0.16004 0.16018 Eigenvalues --- 0.16039 0.16138 0.16673 0.17430 0.18155 Eigenvalues --- 0.19441 0.19691 0.21830 0.22016 0.22234 Eigenvalues --- 0.22711 0.23070 0.23331 0.23626 0.23960 Eigenvalues --- 0.24137 0.24629 0.24967 0.25006 0.25036 Eigenvalues --- 0.25313 0.25730 0.25827 0.26426 0.27084 Eigenvalues --- 0.28718 0.29462 0.30126 0.30472 0.32498 Eigenvalues --- 0.33090 0.33805 0.34311 0.34635 0.34719 Eigenvalues --- 0.34835 0.35034 0.35111 0.35270 0.35525 Eigenvalues --- 0.35543 0.35582 0.35602 0.35696 0.35757 Eigenvalues --- 0.35982 0.36076 0.36206 0.36457 0.37335 Eigenvalues --- 0.38624 0.40817 0.42001 0.42743 0.43402 Eigenvalues --- 0.43707 0.44358 0.46000 0.46142 0.46761 Eigenvalues --- 0.47289 0.47382 0.47713 0.47855 0.48434 Eigenvalues --- 0.48744 0.48966 0.51784 0.52017 0.52221 Eigenvalues --- 0.52962 0.53984 0.55805 0.59861 0.62974 Eigenvalues --- 0.66949 0.69576 1.31034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-9.09845178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.90945636D-03 Quartic linear search produced a step of -0.23517. Iteration 1 RMS(Cart)= 0.00001985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 -0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 -0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 -0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 -0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 -0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 -0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 -0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 -0.00000 0.00000 0.00000 2.78464 R32 2.70982 0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 -0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 0.00000 -0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 -0.00000 0.00000 0.00000 2.04823 R37 2.64230 0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 -0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 -0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 -0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 -0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 0.00000 -0.00000 0.00000 0.00000 1.86281 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 -0.00000 0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 0.00000 -0.00000 0.00000 0.00000 2.25997 A6 1.79151 0.00000 -0.00000 0.00000 0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 0.00000 0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 -0.00000 -0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 -0.00000 0.00000 0.00000 2.12462 A11 2.15215 0.00000 0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 -0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 0.00000 -0.00000 0.00000 0.00000 1.89735 A17 1.85714 -0.00000 0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 -0.00000 0.00000 0.00000 1.92679 A19 1.91597 0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89647 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 0.000095 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.650189D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978056 7.926408 6.673583 2 9 0 -1.989416 10.819169 2.821714 3 9 0 2.367567 9.376291 -0.054895 4 8 0 1.084482 8.418442 4.469833 5 7 0 1.125872 11.197403 5.089310 6 7 0 2.143092 10.918409 5.935872 7 7 0 2.702437 12.622689 4.566929 8 7 0 -0.492324 7.381527 6.489974 9 7 0 3.769277 4.254749 11.990184 10 6 0 3.060285 11.796358 5.583949 11 6 0 1.480560 12.212777 4.284066 12 6 0 -0.101834 10.427942 5.115860 13 6 0 -0.055094 9.191358 4.179644 14 6 0 -1.351171 8.339215 4.373840 15 6 0 -1.368872 7.117864 3.443958 16 6 0 -1.478314 7.879549 5.803314 17 6 0 -2.193847 7.228687 8.034131 18 6 0 -0.874525 7.012762 7.765484 19 6 0 2.985386 4.722562 11.278679 20 6 0 0.121029 6.429868 8.682279 21 6 0 -0.114484 6.371374 10.060183 22 6 0 0.818193 5.810069 10.914168 23 6 0 2.013894 5.301913 10.397290 24 6 0 2.264445 5.361981 9.023823 25 6 0 1.322519 5.922462 8.178014 26 6 0 0.069752 9.649395 2.729937 27 6 0 1.178918 9.295022 1.966150 28 6 0 1.283333 9.734481 0.658318 29 6 0 0.320488 10.524946 0.057869 30 6 0 -0.791309 10.885728 0.808381 31 6 0 -0.893044 10.445745 2.114688 32 1 0 4.018734 11.847713 6.081367 33 1 0 0.825731 12.617999 3.526304 34 1 0 0.912955 7.973624 5.322931 35 1 0 -2.207705 8.974690 4.140628 36 1 0 -2.744113 7.002897 8.934741 37 1 0 -1.027592 6.782123 10.475280 38 1 0 0.628841 5.770827 11.980414 39 1 0 3.191746 4.967831 8.624690 40 1 0 1.511311 5.963679 7.112573 41 1 0 1.953976 8.677621 2.398856 42 1 0 0.440832 10.847494 -0.969068 43 1 0 -1.579815 11.502665 0.394575 44 1 0 -0.929717 11.081078 4.841292 45 1 0 -0.240085 10.104664 6.146836 46 1 0 -0.486701 6.499188 3.616877 47 1 0 -2.259817 6.513973 3.627432 48 1 0 -1.377175 7.427797 2.397703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917558 0.000000 3 F 8.714946 5.416648 0.000000 4 O 4.647884 4.234222 4.799682 0.000000 5 N 5.481930 3.871702 5.596526 2.847471 0.000000 6 N 5.976826 5.175466 6.190138 3.085411 1.352495 7 N 7.665575 5.320897 5.657959 4.505873 2.188579 8 N 2.551367 5.245455 7.415752 2.764503 4.375081 9 N 9.342046 12.661556 13.163545 9.005562 10.139532 10 C 7.254336 5.838178 6.175204 4.068829 2.084555 11 C 6.630386 4.015140 5.259184 3.819472 1.343579 12 C 4.117867 2.996520 5.825858 2.421319 1.449151 13 C 4.045187 2.869730 4.882091 1.407210 2.499278 14 C 2.847101 2.994432 5.875222 2.438831 3.849270 15 C 3.697796 3.804197 5.594948 2.960214 5.057031 16 C 1.734587 4.218120 7.165868 2.938793 4.277820 17 C 1.718398 6.332665 9.531582 4.986700 5.953420 18 C 2.540047 6.338184 8.789525 4.083498 5.354878 19 C 8.187440 11.551516 12.267387 7.977051 9.148205 20 C 3.984823 7.620115 9.490340 4.756823 6.053802 21 C 4.699706 8.700212 10.839968 6.072892 7.038368 22 C 6.072311 9.922780 11.637820 6.957297 7.940215 23 C 6.758219 10.190974 11.223806 6.761014 7.982483 24 C 6.291560 9.292061 9.927157 5.610088 7.129439 25 C 4.977354 7.977256 8.988986 4.476292 6.115862 26 C 5.273535 2.370014 3.620750 2.360543 3.013032 27 C 6.427556 3.618475 2.346085 2.654381 3.657321 28 C 7.590256 4.070346 1.346305 4.037220 4.668900 29 C 7.835845 3.614009 2.350033 4.948380 5.139673 30 C 6.923874 2.343800 3.605848 4.797116 4.700965 31 C 5.610514 1.356969 4.059853 3.683378 3.672790 32 H 8.042539 6.912388 6.818210 4.792367 3.126617 33 H 6.810668 3.414277 5.070593 4.312015 2.133346 34 H 4.119036 4.772523 5.744945 0.977272 3.239239 35 H 2.847490 2.278001 6.220676 3.355038 4.117424 36 H 2.453658 7.245868 10.610176 6.049571 6.881715 37 H 4.423415 8.706315 11.364041 6.572960 7.289773 38 H 6.768950 10.780669 12.683502 7.976610 8.785334 39 H 7.115227 9.734327 9.769800 5.797423 7.454818 40 H 4.919292 7.364940 7.984466 3.632096 5.624414 41 H 6.569822 4.507258 2.584588 2.261004 3.778042 42 H 8.867450 4.502992 2.590841 5.991346 6.107018 43 H 7.360071 2.554592 4.506142 5.763561 5.427196 44 H 4.183890 2.295704 6.144187 3.359257 2.073762 45 H 3.538184 3.824541 6.766968 2.722162 2.044084 46 H 4.193717 4.642485 5.468682 2.622915 5.180895 47 H 3.433639 4.388281 6.570014 3.939667 5.961082 48 H 4.592884 3.472179 4.882106 3.366728 5.264971 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445446 6.432292 0.000000 9 N 9.148964 11.236782 7.628256 0.000000 10 C 1.317531 1.358384 5.738697 9.920604 0.000000 11 C 2.200636 1.319478 5.665623 11.311618 2.087734 12 C 2.439810 3.603078 3.364716 10.017491 3.477164 13 C 3.301373 4.419049 2.967201 10.000022 4.296939 14 C 4.615416 5.900608 2.476450 10.045424 5.733860 15 C 5.743489 6.938278 3.180576 10.374776 6.788615 16 C 4.729358 6.442414 1.300655 8.885591 5.999033 17 C 6.068425 8.067858 2.302816 7.749419 7.380577 18 C 5.263799 7.382187 1.381662 6.857085 6.566934 19 C 8.224571 10.370132 6.488163 1.157399 9.081528 20 C 5.637241 7.870882 2.467399 5.383595 6.858432 21 C 6.540805 8.785774 3.729553 4.825827 7.716624 22 C 7.254925 9.499979 4.874467 3.505100 8.323092 23 C 7.173979 9.384079 5.086555 2.591377 8.151135 24 C 6.357992 8.530745 4.254260 3.505678 7.339435 25 C 5.537150 7.735447 2.876109 4.827062 6.652192 26 C 4.023326 4.375619 4.426854 11.337587 4.658124 27 C 4.395874 4.489825 5.188400 11.515015 4.783795 28 C 5.476627 5.062888 6.534337 12.830376 5.627675 29 C 6.166653 5.514148 7.205117 13.913649 6.297661 30 C 5.907871 5.417562 6.682014 13.776848 6.202425 31 C 4.903364 4.866216 5.356598 12.553529 5.430353 32 H 2.098287 2.150987 6.361087 9.624420 1.081058 33 H 3.229561 2.145914 6.159647 12.257474 3.146781 34 H 3.249722 5.038609 1.920254 8.151126 4.392317 35 H 5.092188 6.131812 3.316644 10.936987 6.147902 36 H 6.943286 8.962407 3.345265 7.701447 8.239910 37 H 6.911464 9.106807 4.065522 5.629610 8.110390 38 H 8.082515 10.305705 5.830635 3.487252 9.117769 39 H 6.613531 8.677654 4.894416 3.488349 7.476106 40 H 5.131581 7.227827 2.532286 5.640030 6.225444 41 H 4.191346 4.563364 4.939786 10.716841 4.592957 42 H 7.112026 6.238064 8.277742 14.915933 7.120668 43 H 6.701295 6.082818 7.437762 14.683433 6.967524 44 H 3.265995 3.955297 4.073837 10.944678 4.121078 45 H 2.527097 4.182701 2.756238 9.189190 3.751149 46 H 5.641194 6.969251 3.005534 9.657283 6.671618 47 H 6.641804 7.926098 3.474309 10.554131 7.748228 48 H 6.090591 6.952386 4.187097 11.338867 6.994822 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390887 1.551717 0.000000 14 C 4.799088 2.544449 1.563226 0.000000 15 C 5.897727 3.918833 2.562542 1.535151 0.000000 16 C 5.462593 2.976844 2.526401 1.506936 2.481673 17 C 7.239158 4.809164 4.825289 3.916773 4.665036 18 C 6.686319 4.391015 4.275043 3.672862 4.350978 19 C 10.358206 8.947772 8.922496 8.919793 9.277924 20 C 7.391525 5.362238 5.284937 4.937167 5.489366 21 C 8.368374 6.395485 6.522007 6.142987 6.775335 22 C 9.240761 7.469376 7.586142 7.340205 7.892884 23 C 9.242078 7.658066 7.620210 7.538622 7.942897 24 C 8.367388 6.821687 6.596245 6.599920 6.886146 25 C 7.399722 5.630712 5.345134 5.240330 5.575290 26 C 3.313099 2.515593 1.525463 2.537324 2.998018 27 C 3.738585 3.583924 2.536354 3.621035 3.662672 28 C 4.396237 4.719031 3.806062 4.763663 4.651953 29 C 4.696305 5.076518 4.348396 5.118542 5.091929 30 C 4.359224 4.386265 3.844258 4.417089 4.634290 31 C 3.669142 3.103767 2.557283 3.122678 3.614991 32 H 3.131436 4.463971 5.221958 6.637853 7.638959 33 H 1.080374 2.860667 3.597857 4.874958 5.922376 34 H 4.401345 2.663898 1.930570 2.482076 3.077271 35 H 4.910100 2.738195 2.163839 1.091726 2.153321 36 H 8.162076 5.770305 5.884822 4.952560 5.661555 37 H 8.608947 6.547703 6.810668 6.305301 7.047602 38 H 10.072632 8.327347 8.545163 8.269041 8.869975 39 H 8.617332 7.278212 6.938197 7.076302 7.229236 40 H 6.859492 5.149635 4.633962 4.619267 4.804824 41 H 4.034287 3.830417 2.733403 3.865110 3.816595 42 H 5.526342 6.123469 5.431204 6.168420 6.054747 43 H 4.999829 5.062607 4.689741 5.088639 5.345064 44 H 2.720419 1.089663 2.184900 2.813175 4.225218 45 H 3.297677 1.089281 2.176740 2.737671 4.183382 46 H 6.079503 4.222580 2.784020 2.169331 1.091277 47 H 6.848209 4.710782 3.511999 2.171237 1.091848 48 H 5.883966 4.244496 2.834318 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717579 3.027147 2.500937 3.716518 1.399110 22 C 5.973066 4.402212 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933604 3.763194 2.452139 2.418940 25 C 4.161016 3.753898 2.487154 3.717392 1.398328 26 C 3.869692 6.254454 5.761964 10.288615 6.767448 27 C 4.877323 7.243320 6.561830 10.530617 7.377982 28 C 6.126863 8.530674 7.910493 11.866270 8.755304 29 C 6.576014 8.989325 8.553994 12.910302 9.549339 30 C 5.870132 8.219035 7.962918 12.723017 9.093146 31 C 4.531432 6.861586 6.611899 11.479363 7.764590 32 H 6.785365 7.984037 7.082160 8.879619 7.163092 33 H 5.739888 7.647421 7.230505 11.273923 8.085397 34 H 2.440858 4.190197 3.175595 7.094737 3.780945 35 H 2.120347 4.267093 4.331987 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820245 2.742039 2.723899 4.581619 2.158302 38 H 6.858817 5.066169 4.644152 2.672938 3.401457 39 H 6.184474 5.870676 4.631904 2.673275 3.401496 40 H 3.784517 4.022152 2.686834 4.590175 2.148067 41 H 4.899783 7.145640 6.290697 9.775354 6.920512 42 H 7.639175 10.054596 9.629524 13.928275 10.619143 43 H 6.510894 8.775349 8.659501 13.611560 9.864693 44 H 3.387660 5.160733 5.010503 9.858940 6.122989 45 H 2.569506 3.956048 3.547167 8.105954 4.479174 46 H 2.769332 4.791518 4.198226 8.597383 5.102199 47 H 2.685146 4.464770 4.392186 9.447904 5.588110 48 H 3.436932 5.698765 5.407216 10.257776 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031929 9.070956 9.025996 7.925377 6.718706 27 C 8.702527 9.609477 9.366228 8.152173 7.069798 28 C 10.082631 10.990897 10.725155 9.490153 8.430828 29 C 10.839172 11.846392 11.706892 10.527274 9.387421 30 C 10.316653 11.422773 11.445319 10.360642 9.133114 31 C 8.963122 10.092011 10.174026 9.140599 7.882432 32 H 7.931253 8.369742 8.092841 7.334869 6.839160 33 H 9.088229 10.046318 10.106794 9.216421 8.167951 34 H 5.105330 5.995989 5.839454 4.726923 3.539281 35 H 6.797055 8.065465 8.393867 7.543035 6.170823 36 H 2.929230 4.246292 5.260325 5.271261 4.275215 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263972 9.056677 8.681817 7.414853 6.433375 42 H 11.915889 12.912372 12.744493 11.544448 10.426046 43 H 11.040893 12.199095 12.305217 11.267220 10.007204 44 H 7.076916 8.229128 8.540065 7.772021 6.543516 45 H 5.409946 6.503150 6.798029 6.086277 4.904919 46 H 6.455313 7.445004 7.325329 6.172286 4.940634 47 H 6.782556 7.941420 8.097202 7.135620 5.821582 48 H 7.837348 8.942420 8.944950 7.838014 6.554875 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374712 2.713581 2.389442 1.382162 32 H 5.626646 5.613893 6.430989 7.190915 7.201827 33 H 3.165172 3.687953 4.092605 4.082423 3.605924 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762623 4.037349 4.989099 5.046184 4.094156 36 H 7.308994 8.318970 9.601096 10.029729 9.215614 37 H 8.331613 9.142683 10.508546 11.151166 10.504492 38 H 10.046253 10.630523 12.013691 12.839151 12.369048 39 H 8.149356 8.192204 9.477661 10.607359 10.582103 40 H 5.905091 6.139544 7.478524 8.484813 8.322948 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739795 3.987829 4.920181 4.975282 4.040011 45 H 3.460993 4.488567 5.708036 6.129143 5.423376 46 H 3.319655 3.649092 4.727918 5.433674 5.217487 47 H 4.007901 4.724298 5.633935 5.957152 5.405165 48 H 2.671980 3.194743 3.927411 4.236651 3.850515 31 32 33 34 35 31 C 0.000000 32 H 6.467273 0.000000 33 H 3.108944 4.161364 0.000000 34 H 4.434619 5.022913 4.980532 0.000000 35 H 2.827856 7.126659 4.780463 3.484034 0.000000 36 H 7.860839 8.794890 8.574634 5.230834 5.211451 37 H 9.129060 8.392383 9.261778 5.633125 6.806455 38 H 11.022865 9.122427 10.880924 7.018199 8.931572 39 H 9.437859 7.381408 9.492978 5.012912 8.081819 40 H 7.130827 6.478612 7.590212 2.756941 5.632914 41 H 3.363411 5.279545 4.250959 3.182696 4.521240 42 H 3.383811 7.969345 4.846773 6.933346 6.052367 43 H 2.132492 7.987641 4.103455 6.554138 4.562655 44 H 2.799887 5.158748 2.678230 3.644680 2.561455 45 H 4.098892 4.602179 3.784178 2.559230 3.028736 46 H 4.242287 7.414808 6.258636 2.653982 3.060111 47 H 4.428916 8.595975 6.840319 3.882239 2.514203 48 H 3.069607 7.888021 5.750194 3.754941 2.473954 36 37 38 39 40 36 H 0.000000 37 H 2.316990 0.000000 38 H 4.708602 2.455996 0.000000 39 H 6.282678 4.951682 4.298159 0.000000 40 H 4.744354 4.292281 4.950941 2.470237 0.000000 41 H 8.221589 8.815401 10.100084 7.352253 5.457157 42 H 11.090998 12.233423 13.910320 11.583529 9.503184 43 H 9.723062 11.144913 13.113497 11.541518 9.239422 44 H 6.056395 7.087484 9.032992 8.286878 6.107791 45 H 4.864517 5.513155 7.319003 6.656146 4.598673 46 H 5.799078 6.885515 8.468984 6.399548 4.061861 47 H 5.351740 6.962996 8.869550 7.555308 5.164343 48 H 6.691930 8.110879 9.929653 8.105667 5.719877 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524240 0.000000 44 H 4.478592 5.974383 4.513718 0.000000 45 H 4.571402 7.186901 6.069414 1.770147 0.000000 46 H 3.490852 6.387408 6.050860 4.763315 4.411459 47 H 4.893549 6.870279 5.983379 4.909285 4.829056 48 H 3.557897 5.131727 4.545122 4.417897 4.744955 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299191 0.0724517 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4538063028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000037 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2237. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2039 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2237. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2788 367. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000028 0.000000650 0.000000276 2 9 0.000000290 0.000001110 0.000000639 3 9 -0.000000366 0.000000420 -0.000000066 4 8 -0.000000141 -0.000000018 -0.000000217 5 7 0.000000542 -0.000000291 0.000000443 6 7 0.000000834 -0.000000639 0.000000279 7 7 0.000000993 -0.000000494 0.000000500 8 7 -0.000000159 0.000000030 -0.000000228 9 7 -0.000000493 -0.000002129 -0.000001125 10 6 0.000000839 -0.000000673 0.000000177 11 6 0.000001000 -0.000000057 0.000000551 12 6 0.000000548 0.000000283 0.000000347 13 6 0.000000066 0.000000126 0.000000303 14 6 -0.000000083 0.000000598 0.000000091 15 6 -0.000000763 0.000000827 -0.000000112 16 6 -0.000000231 0.000000490 0.000000134 17 6 -0.000000073 0.000000324 0.000000054 18 6 -0.000000224 -0.000000126 -0.000000023 19 6 -0.000000446 -0.000001687 -0.000001002 20 6 -0.000000252 -0.000000488 -0.000000362 21 6 -0.000000077 -0.000000686 -0.000000286 22 6 -0.000000228 -0.000001089 -0.000000560 23 6 -0.000000316 -0.000001379 -0.000000722 24 6 -0.000000516 -0.000001143 -0.000000783 25 6 -0.000000346 -0.000000772 -0.000000562 26 6 0.000000102 0.000000559 0.000000175 27 6 -0.000000167 0.000000376 0.000000060 28 6 -0.000000183 0.000000598 0.000000095 29 6 -0.000000017 0.000000954 0.000000365 30 6 0.000000130 0.000001127 0.000000538 31 6 0.000000210 0.000000916 0.000000407 32 1 0.000000952 -0.000001146 0.000000188 33 1 0.000000922 0.000000227 0.000000675 34 1 -0.000000192 -0.000000070 -0.000000117 35 1 0.000000085 0.000001021 0.000000396 36 1 -0.000000053 0.000000241 0.000000067 37 1 0.000000055 -0.000000514 -0.000000150 38 1 -0.000000076 -0.000001236 -0.000000512 39 1 -0.000000627 -0.000001344 -0.000000938 40 1 -0.000000499 -0.000000614 -0.000000579 41 1 -0.000000298 0.000000114 -0.000000119 42 1 -0.000000040 0.000001097 0.000000391 43 1 0.000000257 0.000001415 0.000000735 44 1 0.000000644 0.000000451 0.000000596 45 1 0.000000461 0.000000046 0.000000341 46 1 -0.000000695 0.000000581 -0.000000282 47 1 -0.000000697 0.000001031 -0.000000048 48 1 -0.000000645 0.000000986 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002129 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000042 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 98 151 DE= 0.00D+00 DEPred=-2.65D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00274 0.00315 0.00453 0.00545 0.00667 Eigenvalues --- 0.00884 0.01061 0.01337 0.01633 0.01674 Eigenvalues --- 0.01847 0.01974 0.02125 0.02137 0.02164 Eigenvalues --- 0.02178 0.02193 0.02223 0.02232 0.02238 Eigenvalues --- 0.02244 0.02254 0.02265 0.02274 0.02287 Eigenvalues --- 0.02298 0.02312 0.02330 0.02390 0.02523 Eigenvalues --- 0.02555 0.03011 0.03291 0.03583 0.04417 Eigenvalues --- 0.04824 0.05138 0.05283 0.05530 0.05585 Eigenvalues --- 0.05756 0.06001 0.06738 0.07060 0.07464 Eigenvalues --- 0.08470 0.08538 0.08752 0.09782 0.12968 Eigenvalues --- 0.15121 0.15737 0.15952 0.15961 0.15984 Eigenvalues --- 0.15995 0.16001 0.16004 0.16004 0.16018 Eigenvalues --- 0.16038 0.16137 0.16660 0.17432 0.18190 Eigenvalues --- 0.19461 0.19675 0.21856 0.22016 0.22292 Eigenvalues --- 0.22695 0.23071 0.23329 0.23645 0.23953 Eigenvalues --- 0.24138 0.24628 0.24966 0.25006 0.25036 Eigenvalues --- 0.25317 0.25721 0.25827 0.26424 0.27092 Eigenvalues --- 0.28696 0.29462 0.30123 0.30467 0.32542 Eigenvalues --- 0.33092 0.33806 0.34307 0.34635 0.34720 Eigenvalues --- 0.34835 0.35037 0.35121 0.35269 0.35525 Eigenvalues --- 0.35543 0.35583 0.35602 0.35702 0.35757 Eigenvalues --- 0.35982 0.36076 0.36205 0.36451 0.37338 Eigenvalues --- 0.38668 0.40818 0.42020 0.42743 0.43404 Eigenvalues --- 0.43706 0.44369 0.46001 0.46145 0.46761 Eigenvalues --- 0.47293 0.47383 0.47707 0.47856 0.48439 Eigenvalues --- 0.48754 0.48968 0.51822 0.52012 0.52225 Eigenvalues --- 0.52965 0.53995 0.55823 0.59871 0.63060 Eigenvalues --- 0.66956 0.70338 1.31046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.49357376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74403901D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 -0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 -0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 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1.86281 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 -0.00000 0.00000 -0.00000 -0.00000 2.25997 A6 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 -0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 -0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.89735 -0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 -0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 -0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 0.00000 0.00000 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-1.07941 D48 -0.01007 -0.00000 0.00000 -0.00000 -0.00000 -0.01007 D49 -3.13616 -0.00000 0.00000 -0.00000 -0.00000 -3.13616 D50 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06760 D51 -1.05849 -0.00000 0.00000 -0.00000 -0.00000 -1.05849 D52 -2.10670 -0.00000 0.00000 -0.00000 -0.00000 -2.10670 D53 1.05040 -0.00000 0.00000 -0.00000 -0.00000 1.05039 D54 1.00363 0.00000 0.00000 -0.00001 -0.00001 1.00362 D55 3.09769 0.00000 0.00000 -0.00001 -0.00001 3.09768 D56 -1.09495 0.00000 0.00000 -0.00001 -0.00001 -1.09495 D57 -1.14038 -0.00000 0.00000 -0.00001 -0.00001 -1.14039 D58 0.95368 -0.00000 0.00000 -0.00001 -0.00001 0.95367 D59 3.04423 -0.00000 0.00000 -0.00001 -0.00001 3.04422 D60 3.08025 -0.00000 0.00000 -0.00001 -0.00001 3.08024 D61 -1.10887 -0.00000 0.00000 -0.00001 -0.00001 -1.10888 D62 0.98168 -0.00000 0.00000 -0.00001 -0.00001 0.98167 D63 2.38669 -0.00000 0.00000 -0.00000 -0.00000 2.38669 D64 -0.78624 -0.00000 0.00000 -0.00000 -0.00000 -0.78625 D65 -1.74361 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.01492 D103 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D105 -0.01164 -0.00000 0.00000 0.00000 0.00000 -0.01164 D106 3.12677 0.00000 0.00000 0.00000 0.00000 3.12677 D107 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D110 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D111 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D112 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D116 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D121 3.13817 0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.407971D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978053 7.926420 6.673591 2 9 0 -1.989417 10.819163 2.821706 3 9 0 2.367575 9.376285 -0.054890 4 8 0 1.084483 8.418445 4.469837 5 7 0 1.125869 11.197412 5.089305 6 7 0 2.143095 10.918418 5.935861 7 7 0 2.702426 12.622705 4.566923 8 7 0 -0.492323 7.381530 6.489977 9 7 0 3.769270 4.254723 11.990177 10 6 0 3.060283 11.796372 5.583937 11 6 0 1.480550 12.212790 4.284064 12 6 0 -0.101834 10.427947 5.115859 13 6 0 -0.055092 9.191360 4.179646 14 6 0 -1.351170 8.339218 4.373844 15 6 0 -1.368874 7.117867 3.443964 16 6 0 -1.478313 7.879555 5.803320 17 6 0 -2.193844 7.228698 8.034138 18 6 0 -0.874523 7.012766 7.765488 19 6 0 2.985382 4.722543 11.278674 20 6 0 0.121030 6.429868 8.682281 21 6 0 -0.114487 6.371362 10.060184 22 6 0 0.818189 5.810051 10.914167 23 6 0 2.013891 5.301901 10.397288 24 6 0 2.264447 5.361981 9.023822 25 6 0 1.322522 5.922468 8.178016 26 6 0 0.069755 9.649394 2.729937 27 6 0 1.178923 9.295020 1.966154 28 6 0 1.283339 9.734475 0.658321 29 6 0 0.320493 10.524934 0.057867 30 6 0 -0.791306 10.885717 0.808375 31 6 0 -0.893042 10.445739 2.114683 32 1 0 4.018734 11.847729 6.081351 33 1 0 0.825716 12.618013 3.526307 34 1 0 0.912956 7.973630 5.322937 35 1 0 -2.207703 8.974695 4.140633 36 1 0 -2.744109 7.002910 8.934749 37 1 0 -1.027597 6.782106 10.475283 38 1 0 0.628833 5.770799 11.980412 39 1 0 3.191749 4.967836 8.624688 40 1 0 1.511317 5.963694 7.112575 41 1 0 1.953981 8.677623 2.398863 42 1 0 0.440838 10.847478 -0.969072 43 1 0 -1.579814 11.502650 0.394566 44 1 0 -0.929718 11.081081 4.841288 45 1 0 -0.240085 10.104673 6.146836 46 1 0 -0.486699 6.499195 3.616877 47 1 0 -2.259815 6.513971 3.627446 48 1 0 -1.377187 7.427798 2.397708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917558 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647883 4.234222 4.799681 0.000000 5 N 5.481927 3.871703 5.596524 2.847474 0.000000 6 N 5.976827 5.175467 6.190126 3.085409 1.352495 7 N 7.665572 5.320896 5.657961 4.505882 2.188579 8 N 2.551367 5.245457 7.415750 2.764503 4.375087 9 N 9.342046 12.661564 13.163540 9.005564 10.139552 10 C 7.254335 5.838178 6.175195 4.068832 2.084555 11 C 6.630381 4.015141 5.259192 3.819481 1.343580 12 C 4.117864 2.996523 5.825857 2.421320 1.449150 13 C 4.045186 2.869730 4.882091 1.407210 2.499279 14 C 2.847101 2.994430 5.875224 2.438831 3.849270 15 C 3.697798 3.804191 5.594951 2.960216 5.057033 16 C 1.734587 4.218120 7.165868 2.938792 4.277821 17 C 1.718397 6.332667 9.531581 4.986699 5.953421 18 C 2.540047 6.338187 8.789524 4.083497 5.354884 19 C 8.187440 11.551523 12.267382 7.977052 9.148224 20 C 3.984823 7.620120 9.490337 4.756823 6.053813 21 C 4.699705 8.700221 10.839969 6.072895 7.038386 22 C 6.072311 9.922790 11.637819 6.957300 7.940235 23 C 6.758219 10.190981 11.223802 6.761015 7.982500 24 C 6.291561 9.292062 9.927149 5.610086 7.129448 25 C 4.977355 7.977255 8.988978 4.476288 6.115868 26 C 5.273535 2.370014 3.620750 2.360542 3.013031 27 C 6.427557 3.618475 2.346085 2.654380 3.657320 28 C 7.590257 4.070346 1.346305 4.037219 4.668898 29 C 7.835846 3.614009 2.350033 4.948380 5.139672 30 C 6.923875 2.343800 3.605848 4.797116 4.700965 31 C 5.610515 1.356969 4.059853 3.683378 3.672791 32 H 8.042539 6.912388 6.818197 4.792368 3.126617 33 H 6.810660 3.414278 5.070611 4.312027 2.133346 34 H 4.119035 4.772523 5.744944 0.977272 3.239242 35 H 2.847490 2.277998 6.220679 3.355038 4.117421 36 H 2.453657 7.245870 10.610176 6.049569 6.881716 37 H 4.423414 8.706329 11.364044 6.572965 7.289794 38 H 6.768950 10.780682 12.683503 7.976615 8.785358 39 H 7.115227 9.734326 9.769788 5.797418 7.454824 40 H 4.919293 7.364935 7.984455 3.632087 5.624411 41 H 6.569822 4.507258 2.584588 2.261003 3.778040 42 H 8.867452 4.502992 2.590840 5.991345 6.107017 43 H 7.360071 2.554592 4.506142 5.763561 5.427197 44 H 4.183885 2.295707 6.144187 3.359258 2.073761 45 H 3.538181 3.824544 6.766967 2.722162 2.044084 46 H 4.193724 4.642476 5.468674 2.622914 5.180894 47 H 3.433639 4.388280 6.570021 3.939666 5.961082 48 H 4.592883 3.472168 4.882118 3.366737 5.264976 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445453 6.432300 0.000000 9 N 9.148990 11.236814 7.628256 0.000000 10 C 1.317531 1.358383 5.738706 9.920637 0.000000 11 C 2.200636 1.319478 5.665630 11.311643 2.087733 12 C 2.439810 3.603078 3.364720 10.017505 3.477164 13 C 3.301371 4.419052 2.967202 10.000026 4.296939 14 C 4.615416 5.900609 2.476450 10.045424 5.733861 15 C 5.743489 6.938283 3.180575 10.374771 6.788617 16 C 4.729361 6.442417 1.300655 8.885592 5.999036 17 C 6.068430 8.067860 2.302816 7.749419 7.380581 18 C 5.263808 7.382195 1.381662 6.857085 6.566943 19 C 8.224595 10.370161 6.488163 1.157399 9.081558 20 C 5.637256 7.870897 2.467399 5.383595 6.858448 21 C 6.540829 8.785796 3.729555 4.825827 7.716650 22 C 7.254952 9.500006 4.874468 3.505100 8.323123 23 C 7.174001 9.384104 5.086555 2.591376 8.151162 24 C 6.358005 8.530762 4.254260 3.505678 7.339452 25 C 5.537158 7.735458 2.876108 4.827062 6.652203 26 C 4.023321 4.375621 4.426854 11.337589 4.658121 27 C 4.395865 4.489828 5.188399 11.515013 4.783789 28 C 5.476617 5.062890 6.534336 12.830374 5.627668 29 C 6.166646 5.514149 7.205117 13.913649 6.297654 30 C 5.907867 5.417562 6.682014 13.776851 6.202420 31 C 4.903361 4.866216 5.356599 12.553534 5.430351 32 H 2.098287 2.150987 6.361096 9.624458 1.081058 33 H 3.229561 2.145914 6.159653 12.257497 3.146780 34 H 3.249723 5.038618 1.920254 8.151128 4.392322 35 H 5.092185 6.131808 3.316643 10.936987 6.147899 36 H 6.943291 8.962407 3.345266 7.701447 8.239914 37 H 6.911492 9.106832 4.065524 5.629609 8.110419 38 H 8.082547 10.305738 5.830636 3.487252 9.117805 39 H 6.613539 8.677668 4.894415 3.488349 7.476119 40 H 5.131578 7.227830 2.532283 5.640030 6.225445 41 H 4.191334 4.563368 4.939785 10.716838 4.592950 42 H 7.112019 6.238065 8.277742 14.915932 7.120661 43 H 6.701293 6.082817 7.437762 14.683438 6.967520 44 H 3.265996 3.955295 4.073840 10.944691 4.121077 45 H 2.527101 4.182701 2.756243 9.189204 3.751151 46 H 5.641192 6.969253 3.005537 9.657282 6.671619 47 H 6.641803 7.926102 3.474301 10.554115 7.748229 48 H 6.090595 6.952395 4.187098 11.338866 6.994829 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390891 1.551717 0.000000 14 C 4.799090 2.544448 1.563226 0.000000 15 C 5.897731 3.918833 2.562543 1.535152 0.000000 16 C 5.462594 2.976844 2.526401 1.506936 2.481674 17 C 7.239158 4.809164 4.825288 3.916773 4.665036 18 C 6.686324 4.391019 4.275044 3.672862 4.350977 19 C 10.358229 8.947784 8.922500 8.919793 9.277920 20 C 7.391536 5.362245 5.284938 4.937167 5.489364 21 C 8.368393 6.395498 6.522012 6.142989 6.775332 22 C 9.240783 7.469390 7.586148 7.340207 7.892880 23 C 9.242097 7.658077 7.620214 7.538622 7.942893 24 C 8.367400 6.821692 6.596245 6.599918 6.886143 25 C 7.399729 5.630714 5.345132 5.240328 5.575288 26 C 3.313104 2.515593 1.525463 2.537325 2.998018 27 C 3.738592 3.583923 2.536354 3.621036 3.662675 28 C 4.396243 4.719031 3.806062 4.763664 4.651954 29 C 4.696310 5.076519 4.348396 5.118542 5.091927 30 C 4.359227 4.386267 3.844258 4.417088 4.634286 31 C 3.669145 3.103768 2.557283 3.122678 3.614987 32 H 3.131435 4.463971 5.221957 6.637853 7.638961 33 H 1.080374 2.860666 3.597864 4.874960 5.922382 34 H 4.401353 2.663898 1.930569 2.482076 3.077274 35 H 4.910096 2.738191 2.163839 1.091726 2.153322 36 H 8.162075 5.770305 5.884821 4.952560 5.661555 37 H 8.608968 6.547719 6.810676 6.305304 7.047599 38 H 10.072659 8.327364 8.545171 8.269043 8.869970 39 H 8.617342 7.278213 6.938194 7.076299 7.229233 40 H 6.859492 5.149630 4.633955 4.619264 4.804823 41 H 4.034294 3.830415 2.733403 3.865112 3.816600 42 H 5.526347 6.123470 5.431204 6.168421 6.054746 43 H 4.999832 5.062609 4.689741 5.088638 5.345058 44 H 2.720415 1.089663 2.184900 2.813172 4.225215 45 H 3.297676 1.089281 2.176740 2.737670 4.183382 46 H 6.079505 4.222578 2.784017 2.169331 1.091277 47 H 6.848212 4.710781 3.511999 2.171237 1.091848 48 H 5.883974 4.244498 2.834323 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933605 3.763194 2.452139 2.418940 25 C 4.161015 3.753899 2.487154 3.717392 1.398328 26 C 3.869693 6.254454 5.761965 10.288617 6.767449 27 C 4.877324 7.243320 6.561829 10.530616 7.377981 28 C 6.126864 8.530674 7.910493 11.866268 8.755303 29 C 6.576014 8.989325 8.553994 12.910302 9.549339 30 C 5.870132 8.219036 7.962919 12.723020 9.093147 31 C 4.531432 6.861587 6.611901 11.479367 7.764592 32 H 6.785369 7.984043 7.082171 8.879655 7.163111 33 H 5.739888 7.647418 7.230509 11.273944 8.085406 34 H 2.440857 4.190195 3.175594 7.094739 3.780944 35 H 2.120347 4.267093 4.331987 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820247 2.742036 2.723899 4.581619 2.158302 38 H 6.858818 5.066167 4.644152 2.672938 3.401457 39 H 6.184473 5.870677 4.631904 2.673275 3.401496 40 H 3.784515 4.022154 2.686834 4.590174 2.148067 41 H 4.899783 7.145639 6.290695 9.775351 6.920509 42 H 7.639175 10.054597 9.629524 13.928274 10.619142 43 H 6.510894 8.775350 8.659503 13.611564 9.864695 44 H 3.387659 5.160733 5.010507 9.858953 6.122996 45 H 2.569506 3.956048 3.547172 8.105968 4.479182 46 H 2.769336 4.791526 4.198231 8.597382 5.102202 47 H 2.685142 4.464764 4.392177 9.447888 5.588099 48 H 3.436932 5.698764 5.407216 10.257776 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031934 9.070961 9.025997 7.925375 6.718702 27 C 8.702529 9.609479 9.366226 8.152168 7.069792 28 C 10.082633 10.990899 10.725153 9.490147 8.430821 29 C 10.839175 11.846395 11.706891 10.527269 9.387416 30 C 10.316659 11.422779 11.445321 10.360639 9.133111 31 C 8.963129 10.092018 10.174029 9.140597 7.882430 32 H 7.931282 8.369776 8.092872 7.334888 6.839173 33 H 9.088244 10.046337 10.106812 9.216432 8.167958 34 H 5.105332 5.995991 5.839455 4.726921 3.539277 35 H 6.797057 8.065467 8.393867 7.543034 6.170822 36 H 2.929227 4.246290 5.260325 5.271263 4.275218 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263972 9.056676 8.681813 7.414846 6.433368 42 H 11.915893 12.912375 12.744492 11.544443 10.426040 43 H 11.040900 12.199103 12.305221 11.267219 10.007201 44 H 7.076930 8.229143 8.540076 7.772026 6.543518 45 H 5.409961 6.503166 6.798042 6.086284 4.904923 46 H 6.455315 7.445005 7.325329 6.172286 4.940636 47 H 6.782543 7.941405 8.097187 7.135608 5.821572 48 H 7.837347 8.942419 8.944950 7.838015 6.554876 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626641 5.613884 6.430978 7.190906 7.201821 33 H 3.165183 3.687969 4.092622 4.082438 3.605934 34 H 3.200441 3.617293 4.999641 5.880572 5.636136 35 H 2.762624 4.037351 4.989102 5.046186 4.094157 36 H 7.308994 8.318970 9.601096 10.029729 9.215615 37 H 8.331621 9.142688 10.508552 11.151173 10.504502 38 H 10.046261 10.630527 12.013695 12.839157 12.369057 39 H 8.149351 8.192196 9.477652 10.607350 10.582098 40 H 5.905083 6.139534 7.478514 8.484803 8.322939 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739795 3.987829 4.920182 4.975284 4.040014 45 H 3.460993 4.488566 5.708035 6.129144 5.423378 46 H 3.319647 3.649085 4.727909 5.433663 5.217475 47 H 4.007903 4.724303 5.633940 5.957156 5.405167 48 H 2.671985 3.194754 3.927419 4.236653 3.850511 31 32 33 34 35 31 C 0.000000 32 H 6.467269 0.000000 33 H 3.108952 4.161364 0.000000 34 H 4.434619 5.022917 4.980541 0.000000 35 H 2.827857 7.126656 4.780459 3.484033 0.000000 36 H 7.860840 8.794896 8.574629 5.230832 5.211450 37 H 9.129071 8.392415 9.261795 5.633129 6.806459 38 H 11.022875 9.122468 10.880947 7.018202 8.931575 39 H 9.437855 7.381423 9.492988 5.012909 8.081816 40 H 7.130820 6.478614 7.590213 2.756934 5.632910 41 H 3.363411 5.279535 4.250975 3.182695 4.521242 42 H 3.383811 7.969335 4.846788 6.933346 6.052369 43 H 2.132492 7.987636 4.103462 6.554138 4.562655 44 H 2.799889 5.158748 2.678224 3.644679 2.561450 45 H 4.098894 4.602181 3.784175 2.559230 3.028732 46 H 4.242276 7.414808 6.258640 2.653985 3.060111 47 H 4.428918 8.595975 6.840325 3.882237 2.514207 48 H 3.069603 7.888027 5.750204 3.754950 2.473951 36 37 38 39 40 36 H 0.000000 37 H 2.316984 0.000000 38 H 4.708599 2.455996 0.000000 39 H 6.282681 4.951682 4.298159 0.000000 40 H 4.744358 4.292281 4.950941 2.470237 0.000000 41 H 8.221588 8.815404 10.100085 7.352243 5.457146 42 H 11.090999 12.233430 13.910326 11.583520 9.503173 43 H 9.723064 11.144924 13.113507 11.541513 9.239414 44 H 6.056394 7.087501 9.033010 8.286880 6.107786 45 H 4.864517 5.513173 7.319023 6.656150 4.598670 46 H 5.799086 6.885517 8.468985 6.399548 4.061864 47 H 5.351735 6.962983 8.869534 7.555297 5.164336 48 H 6.691929 8.110878 9.929652 8.105669 5.719880 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478591 5.974385 4.513722 0.000000 45 H 4.571400 7.186902 6.069417 1.770147 0.000000 46 H 3.490849 6.387396 6.050847 4.763311 4.411460 47 H 4.893555 6.870283 5.983380 4.909283 4.829054 48 H 3.557913 5.131729 4.545113 4.417894 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724516 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4533759264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000012 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2228. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3516 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3277. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2219 1099. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000044 0.000000669 0.000000229 2 9 0.000000382 0.000001117 0.000000665 3 9 -0.000000345 0.000000411 -0.000000075 4 8 -0.000000145 -0.000000033 -0.000000134 5 7 0.000000763 -0.000000216 0.000000452 6 7 0.000000625 -0.000000550 0.000000167 7 7 0.000001163 -0.000000537 0.000000388 8 7 -0.000000222 0.000000082 -0.000000026 9 7 -0.000000408 -0.000002099 -0.000001061 10 6 0.000000874 -0.000000742 0.000000360 11 6 0.000000763 -0.000000134 0.000000565 12 6 0.000000516 0.000000254 0.000000394 13 6 0.000000066 0.000000303 0.000000153 14 6 -0.000000183 0.000000678 0.000000149 15 6 -0.000000654 0.000000861 -0.000000071 16 6 -0.000000092 0.000000366 0.000000077 17 6 -0.000000064 0.000000216 0.000000044 18 6 -0.000000157 -0.000000066 -0.000000175 19 6 -0.000000570 -0.000001709 -0.000001073 20 6 -0.000000247 -0.000000507 -0.000000375 21 6 -0.000000105 -0.000000701 -0.000000315 22 6 -0.000000095 -0.000001080 -0.000000514 23 6 -0.000000314 -0.000001342 -0.000000715 24 6 -0.000000511 -0.000001190 -0.000000724 25 6 -0.000000418 -0.000000753 -0.000000565 26 6 -0.000000002 0.000000557 0.000000207 27 6 -0.000000178 0.000000380 0.000000053 28 6 -0.000000186 0.000000576 0.000000102 29 6 -0.000000022 0.000000967 0.000000353 30 6 0.000000155 0.000001139 0.000000550 31 6 0.000000160 0.000000895 0.000000465 32 1 0.000000988 -0.000001113 0.000000204 33 1 0.000000914 0.000000210 0.000000633 34 1 -0.000000175 -0.000000147 -0.000000142 35 1 0.000000004 0.000000971 0.000000333 36 1 -0.000000057 0.000000245 0.000000066 37 1 0.000000075 -0.000000485 -0.000000156 38 1 -0.000000048 -0.000001194 -0.000000525 39 1 -0.000000657 -0.000001359 -0.000000938 40 1 -0.000000544 -0.000000650 -0.000000570 41 1 -0.000000289 0.000000088 -0.000000153 42 1 -0.000000044 0.000001110 0.000000398 43 1 0.000000283 0.000001427 0.000000734 44 1 0.000000642 0.000000446 0.000000587 45 1 0.000000492 0.000000040 0.000000320 46 1 -0.000000723 0.000000547 -0.000000246 47 1 -0.000000731 0.000001032 -0.000000085 48 1 -0.000000635 0.000001021 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002099 RMS 0.000000613 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 0.000000040 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 98 152 DE= 4.09D-12 DEPred=-5.41D-12 R=-7.57D-01 Trust test=-7.57D-01 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00281 0.00327 0.00453 0.00509 0.00620 Eigenvalues --- 0.00884 0.01060 0.01337 0.01612 0.01674 Eigenvalues --- 0.01847 0.01974 0.02125 0.02137 0.02165 Eigenvalues --- 0.02178 0.02192 0.02223 0.02232 0.02238 Eigenvalues --- 0.02244 0.02254 0.02265 0.02274 0.02287 Eigenvalues --- 0.02297 0.02313 0.02321 0.02382 0.02523 Eigenvalues --- 0.02553 0.02992 0.03289 0.03588 0.04422 Eigenvalues --- 0.04829 0.05113 0.05289 0.05531 0.05583 Eigenvalues --- 0.05755 0.05999 0.06739 0.07059 0.07458 Eigenvalues --- 0.08471 0.08538 0.08776 0.09798 0.12964 Eigenvalues --- 0.15122 0.15740 0.15952 0.15961 0.15984 Eigenvalues --- 0.15997 0.16001 0.16004 0.16004 0.16018 Eigenvalues --- 0.16039 0.16138 0.16688 0.17425 0.18192 Eigenvalues --- 0.19461 0.19683 0.21832 0.22017 0.22259 Eigenvalues --- 0.22677 0.23064 0.23325 0.23650 0.23971 Eigenvalues --- 0.24142 0.24627 0.24966 0.25007 0.25037 Eigenvalues --- 0.25316 0.25699 0.25828 0.26457 0.27091 Eigenvalues --- 0.28696 0.29459 0.30125 0.30466 0.32565 Eigenvalues --- 0.33092 0.33803 0.34314 0.34635 0.34720 Eigenvalues --- 0.34836 0.35038 0.35130 0.35269 0.35525 Eigenvalues --- 0.35543 0.35583 0.35602 0.35705 0.35755 Eigenvalues --- 0.35982 0.36076 0.36205 0.36463 0.37340 Eigenvalues --- 0.38721 0.40821 0.42037 0.42742 0.43415 Eigenvalues --- 0.43711 0.44375 0.46001 0.46144 0.46762 Eigenvalues --- 0.47293 0.47383 0.47708 0.47860 0.48437 Eigenvalues --- 0.48753 0.48967 0.51834 0.52046 0.52222 Eigenvalues --- 0.52964 0.54004 0.55819 0.59873 0.63058 Eigenvalues --- 0.66979 0.70687 1.31074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.83338190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.80965176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 -0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 -0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 -0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 -0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 -0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 -0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 -0.00000 0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 -0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 0.00000 0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 -0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 0.00000 0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 -0.00000 0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 0.00000 0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 -0.00000 0.00000 0.00000 0.00000 1.86985 A24 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A25 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A26 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A27 1.94766 0.00000 0.00000 -0.00000 -0.00000 1.94766 A28 1.93272 -0.00000 0.00000 -0.00000 -0.00000 1.93272 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90145 -0.00000 0.00000 -0.00000 -0.00000 1.90145 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92382 -0.00000 0.00000 0.00000 0.00000 1.92383 A34 1.92587 0.00000 0.00000 0.00000 0.00000 1.92587 A35 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A37 1.89557 0.00000 0.00000 0.00000 0.00000 1.89557 A38 1.88809 -0.00000 0.00000 -0.00000 -0.00000 1.88809 A39 1.98331 -0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14199 0.00000 0.00000 0.00000 0.00000 2.14199 A41 2.15752 -0.00000 0.00000 -0.00000 -0.00000 2.15752 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10941 -0.00000 0.00000 0.00000 0.00000 2.10941 A44 2.24536 0.00000 0.00000 -0.00000 -0.00000 2.24536 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08638 -0.00000 0.00000 0.00000 0.00000 2.08638 A47 2.20649 0.00000 0.00000 -0.00000 -0.00000 2.20649 A48 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A49 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A50 2.07672 -0.00000 0.00000 0.00000 0.00000 2.07672 A51 2.10757 0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09802 0.00000 0.00000 -0.00000 -0.00000 2.09802 A53 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08948 0.00000 0.00000 0.00000 0.00000 2.08948 A55 2.09928 -0.00000 0.00000 0.00000 0.00000 2.09928 A56 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09440 0.00000 0.00000 -0.00000 -0.00000 2.09440 A59 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A60 2.08963 0.00000 0.00000 -0.00000 -0.00000 2.08963 A61 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A62 2.09944 -0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10734 0.00000 0.00000 -0.00000 -0.00000 2.10734 A64 2.08384 0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.09198 -0.00000 0.00000 0.00000 0.00000 2.09198 A66 2.10600 0.00000 0.00000 0.00000 0.00000 2.10600 A67 2.13522 -0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 A69 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A70 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A71 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A72 2.06804 0.00000 0.00000 0.00000 0.00000 2.06804 A73 2.07462 -0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14053 -0.00000 0.00000 -0.00000 -0.00000 2.14053 A75 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 A76 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A77 2.12217 0.00000 0.00000 -0.00000 -0.00000 2.12217 A78 2.07931 -0.00000 0.00000 0.00000 0.00000 2.07931 A79 2.12245 0.00000 0.00000 -0.00000 -0.00000 2.12245 A80 2.08142 -0.00000 0.00000 0.00000 0.00000 2.08142 A81 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A82 2.05365 0.00000 0.00000 0.00000 0.00000 2.05365 A83 2.15154 0.00000 0.00000 -0.00000 -0.00000 2.15154 A84 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D2 3.11345 0.00000 0.00000 0.00000 0.00000 3.11345 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11453 -0.00000 0.00000 0.00000 0.00000 -3.11453 D5 1.27072 0.00000 0.00000 -0.00000 -0.00000 1.27072 D6 -0.83676 0.00000 0.00000 -0.00000 -0.00000 -0.83676 D7 -2.93556 -0.00000 0.00000 -0.00000 -0.00000 -2.93556 D8 0.00095 0.00000 0.00000 -0.00000 -0.00000 0.00095 D9 3.11820 0.00000 0.00000 0.00000 0.00000 3.11820 D10 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D11 -3.13405 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D12 -3.11609 0.00000 0.00000 -0.00000 -0.00000 -3.11609 D13 0.03455 -0.00000 0.00000 -0.00000 -0.00000 0.03455 D14 -1.55948 -0.00000 0.00000 -0.00001 -0.00001 -1.55949 D15 2.58135 -0.00000 0.00000 -0.00001 -0.00001 2.58134 D16 0.54171 -0.00000 0.00000 -0.00001 -0.00001 0.54170 D17 1.55237 -0.00000 0.00000 -0.00001 -0.00001 1.55236 D18 -0.58999 -0.00000 0.00000 -0.00001 -0.00001 -0.59000 D19 -2.62963 -0.00000 0.00000 -0.00001 -0.00001 -2.62964 D20 -0.00012 -0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D22 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D23 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D24 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D25 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D27 -3.12024 -0.00000 0.00000 -0.00000 -0.00000 -3.12024 D28 0.01302 0.00000 0.00000 0.00000 0.00000 0.01302 D29 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0.00000 0.00000 0.01492 D103 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D105 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D106 3.12677 -0.00000 0.00000 -0.00000 -0.00000 3.12677 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D110 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D111 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D112 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D116 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 D121 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.142362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978055 7.926410 6.673584 2 9 0 -1.989418 10.819164 2.821709 3 9 0 2.367574 9.376295 -0.054890 4 8 0 1.084481 8.418444 4.469835 5 7 0 1.125865 11.197404 5.089313 6 7 0 2.143080 10.918413 5.935882 7 7 0 2.702432 12.622690 4.566940 8 7 0 -0.492324 7.381525 6.489971 9 7 0 3.769279 4.254746 11.990178 10 6 0 3.060275 11.796362 5.583963 11 6 0 1.480558 12.212777 4.284070 12 6 0 -0.101840 10.427942 5.115859 13 6 0 -0.055096 9.191357 4.179644 14 6 0 -1.351173 8.339213 4.373838 15 6 0 -1.368872 7.117863 3.443955 16 6 0 -1.478315 7.879547 5.803313 17 6 0 -2.193844 7.228690 8.034132 18 6 0 -0.874523 7.012762 7.765482 19 6 0 2.985388 4.722559 11.278674 20 6 0 0.121031 6.429869 8.682277 21 6 0 -0.114472 6.371393 10.060183 22 6 0 0.818206 5.810088 10.914168 23 6 0 2.013896 5.301911 10.397286 24 6 0 2.264437 5.361960 9.023816 25 6 0 1.322511 5.922442 8.178009 26 6 0 0.069752 9.649395 2.729937 27 6 0 1.178921 9.295023 1.966153 28 6 0 1.283338 9.734482 0.658321 29 6 0 0.320493 10.524945 0.057870 30 6 0 -0.791306 10.885726 0.808379 31 6 0 -0.893044 10.445743 2.114685 32 1 0 4.018720 11.847720 6.081387 33 1 0 0.825733 12.617996 3.526302 34 1 0 0.912953 7.973626 5.322933 35 1 0 -2.207706 8.974688 4.140627 36 1 0 -2.744108 7.002902 8.934743 37 1 0 -1.027571 6.782159 10.475283 38 1 0 0.628862 5.770862 11.980416 39 1 0 3.191730 4.967794 8.624680 40 1 0 1.511294 5.963645 7.112565 41 1 0 1.953979 8.677624 2.398860 42 1 0 0.440839 10.847493 -0.969068 43 1 0 -1.579812 11.502661 0.394571 44 1 0 -0.929722 11.081078 4.841287 45 1 0 -0.240095 10.104665 6.146835 46 1 0 -0.486698 6.499191 3.616869 47 1 0 -2.259814 6.513967 3.627433 48 1 0 -1.377182 7.427798 2.397701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917558 0.000000 3 F 8.714946 5.416648 0.000000 4 O 4.647882 4.234222 4.799681 0.000000 5 N 5.481923 3.871704 5.596526 2.847471 0.000000 6 N 5.976815 5.175468 6.190144 3.085414 1.352495 7 N 7.665568 5.320902 5.657961 4.505873 2.188579 8 N 2.551367 5.245456 7.415749 2.764501 4.375079 9 N 9.342045 12.661557 13.163537 9.005559 10.139531 10 C 7.254325 5.838182 6.175210 4.068830 2.084555 11 C 6.630381 4.015145 5.259182 3.819470 1.343579 12 C 4.117861 2.996520 5.825858 2.421320 1.449151 13 C 4.045185 2.869730 4.882091 1.407210 2.499278 14 C 2.847101 2.994432 5.875224 2.438831 3.849270 15 C 3.697799 3.804194 5.594950 2.960216 5.057032 16 C 1.734586 4.218120 7.165867 2.938791 4.277818 17 C 1.718397 6.332665 9.531580 4.986696 5.953412 18 C 2.540047 6.338184 8.789522 4.083494 5.354873 19 C 8.187439 11.551517 12.267380 7.977048 9.148203 20 C 3.984823 7.620116 9.490335 4.756819 6.053798 21 C 4.699706 8.700207 10.839958 6.072882 7.038350 22 C 6.072312 9.922776 11.637809 6.957287 7.940199 23 C 6.758219 10.190975 11.223799 6.761011 7.982481 24 C 6.291560 9.292067 9.927156 5.610093 7.129451 25 C 4.977353 7.977262 8.988986 4.476297 6.115876 26 C 5.273534 2.370014 3.620750 2.360542 3.013033 27 C 6.427555 3.618475 2.346085 2.654380 3.657322 28 C 7.590256 4.070346 1.346305 4.037219 4.668900 29 C 7.835846 3.614009 2.350033 4.948380 5.139674 30 C 6.923875 2.343800 3.605848 4.797115 4.700967 31 C 5.610514 1.356969 4.059853 3.683378 3.672792 32 H 8.042527 6.912392 6.818220 4.792369 3.126617 33 H 6.810665 3.414282 5.070585 4.312011 2.133345 34 H 4.119033 4.772523 5.744944 0.977273 3.239237 35 H 2.847490 2.278000 6.220678 3.355038 4.117423 36 H 2.453658 7.245868 10.610174 6.049567 6.881706 37 H 4.423416 8.706306 11.364026 6.572944 7.289743 38 H 6.768951 10.780662 12.683487 7.976597 8.785310 39 H 7.115226 9.734337 9.769803 5.797433 7.454842 40 H 4.919290 7.364951 7.984473 3.632111 5.624442 41 H 6.569821 4.507258 2.584587 2.261004 3.778042 42 H 8.867451 4.502992 2.590841 5.991345 6.107019 43 H 7.360072 2.554593 4.506142 5.763561 5.427198 44 H 4.183887 2.295703 6.144184 3.359257 2.073762 45 H 3.538176 3.824540 6.766968 2.722164 2.044084 46 H 4.193724 4.642480 5.468676 2.622915 5.180894 47 H 3.433643 4.388282 6.570018 3.939667 5.961082 48 H 4.592884 3.472173 4.882115 3.366735 5.264975 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445442 6.432288 0.000000 9 N 9.148961 11.236775 7.628256 0.000000 10 C 1.317530 1.358384 5.738693 9.920597 0.000000 11 C 2.200636 1.319478 5.665621 11.311614 2.087734 12 C 2.439809 3.603079 3.364717 10.017494 3.477164 13 C 3.301374 4.419050 2.967200 10.000021 4.296940 14 C 4.615416 5.900609 2.476450 10.045423 5.733860 15 C 5.743491 6.938280 3.180576 10.374776 6.788617 16 C 4.729353 6.442412 1.300655 8.885591 5.999029 17 C 6.068412 8.067848 2.302816 7.749419 7.380563 18 C 5.263789 7.382179 1.381662 6.857085 6.566923 19 C 8.224567 10.370125 6.488162 1.157399 9.081520 20 C 5.637233 7.870874 2.467399 5.383594 6.858422 21 C 6.540779 8.785749 3.729551 4.825826 7.716595 22 C 7.254902 9.499955 4.874466 3.505099 8.323066 23 C 7.173974 9.384073 5.086555 2.591376 8.151127 24 C 6.358006 8.530756 4.254262 3.505678 7.339447 25 C 5.537165 7.735459 2.876111 4.827062 6.652205 26 C 4.023330 4.375623 4.426853 11.337584 4.658129 27 C 4.395879 4.489828 5.188398 11.515009 4.783800 28 C 5.476632 5.062892 6.534335 12.830370 5.627682 29 C 6.166658 5.514153 7.205116 13.913645 6.297667 30 C 5.907875 5.417567 6.682014 13.776845 6.202430 31 C 4.903367 4.866221 5.356597 12.553528 5.430358 32 H 2.098287 2.150987 6.361082 9.624411 1.081058 33 H 3.229560 2.145915 6.159646 12.257472 3.146781 34 H 3.249722 5.038607 1.920251 8.151124 4.392316 35 H 5.092185 6.131812 3.316644 10.936986 6.147901 36 H 6.943270 8.962395 3.345265 7.701446 8.239893 37 H 6.911424 9.106769 4.065518 5.629609 8.110347 38 H 8.082483 10.305672 5.830633 3.487251 9.117731 39 H 6.613560 8.677679 4.894419 3.488349 7.476134 40 H 5.131614 7.227856 2.532290 5.640030 6.225476 41 H 4.191351 4.563365 4.939783 10.716835 4.592962 42 H 7.112031 6.238070 8.277741 14.915928 7.120675 43 H 6.701299 6.082824 7.437762 14.683432 6.967529 44 H 3.265994 3.955298 4.073840 10.944682 4.121077 45 H 2.527095 4.182700 2.756240 9.189195 3.751147 46 H 5.641195 6.969249 3.005538 9.657286 6.671619 47 H 6.641804 7.926100 3.474306 10.554125 7.748228 48 H 6.090597 6.952393 4.187098 11.338869 6.994830 11 12 13 14 15 11 C 0.000000 12 C 2.526162 0.000000 13 C 3.390887 1.551717 0.000000 14 C 4.799089 2.544448 1.563227 0.000000 15 C 5.897727 3.918833 2.562542 1.535151 0.000000 16 C 5.462591 2.976842 2.526400 1.506936 2.481674 17 C 7.239151 4.809159 4.825286 3.916772 4.665038 18 C 6.686313 4.391012 4.275041 3.672862 4.350979 19 C 10.358203 8.947774 8.922495 8.919792 9.277924 20 C 7.391520 5.362238 5.284935 4.937167 5.489368 21 C 8.368355 6.395474 6.521999 6.142985 6.775338 22 C 9.240743 7.469367 7.586135 7.340203 7.892887 23 C 9.242074 7.658068 7.620209 7.538621 7.942897 24 C 8.367399 6.821699 6.596251 6.599921 6.886144 25 C 7.399733 5.630725 5.345140 5.240331 5.575288 26 C 3.313100 2.515593 1.525463 2.537325 2.998018 27 C 3.738584 3.583923 2.536353 3.621036 3.662673 28 C 4.396236 4.719031 3.806062 4.763664 4.651954 29 C 4.696306 5.076518 4.348396 5.118543 5.091929 30 C 4.359227 4.386264 3.844258 4.417090 4.634289 31 C 3.669145 3.103766 2.557282 3.122679 3.614990 32 H 3.131435 4.463971 5.221960 6.637853 7.638962 33 H 1.080375 2.860668 3.597856 4.874958 5.922375 34 H 4.401343 2.663898 1.930570 2.482076 3.077274 35 H 4.910100 2.738192 2.163839 1.091727 2.153321 36 H 8.162068 5.770299 5.884819 4.952560 5.661558 37 H 8.608916 6.547681 6.810654 6.305296 7.047606 38 H 10.072607 8.327332 8.545152 8.269038 8.869978 39 H 8.617354 7.278231 6.938207 7.076305 7.229233 40 H 6.859518 5.149659 4.633976 4.619271 4.804818 41 H 4.034285 3.830416 2.733403 3.865112 3.816597 42 H 5.526343 6.123468 5.431203 6.168422 6.054747 43 H 4.999833 5.062607 4.689740 5.088640 5.345062 44 H 2.720419 1.089663 2.184900 2.813175 4.225217 45 H 3.297677 1.089281 2.176740 2.737670 4.183382 46 H 6.079500 4.222579 2.784018 2.169331 1.091277 47 H 6.848210 4.710781 3.511999 2.171237 1.091848 48 H 5.883969 4.244496 2.834321 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431491 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717578 3.027149 2.500937 3.716518 1.399110 22 C 5.973065 4.402214 3.771734 2.451991 2.418991 23 C 6.320153 5.196350 4.265720 1.433977 2.792218 24 C 5.542389 4.933602 3.763194 2.452139 2.418940 25 C 4.161017 3.753896 2.487154 3.717392 1.398328 26 C 3.869692 6.254452 5.761962 10.288612 6.767446 27 C 4.877322 7.243318 6.561827 10.530612 7.377978 28 C 6.126863 8.530673 7.910491 11.866265 8.755301 29 C 6.576014 8.989324 8.553992 12.910298 9.549337 30 C 5.870132 8.219034 7.962917 12.723015 9.093145 31 C 4.531432 6.861586 6.611898 11.479362 7.764589 32 H 6.785360 7.984022 7.082148 8.879610 7.163080 33 H 5.739887 7.647417 7.230502 11.273921 8.085394 34 H 2.440856 4.190193 3.175590 7.094735 3.780941 35 H 2.120347 4.267093 4.331986 9.797987 5.703131 36 H 3.489498 1.079292 2.205134 6.597053 2.932768 37 H 4.820242 2.742043 2.723898 4.581619 2.158302 38 H 6.858815 5.066171 4.644152 2.672938 3.401456 39 H 6.184476 5.870674 4.631904 2.673274 3.401496 40 H 3.784519 4.022148 2.686833 4.590175 2.148067 41 H 4.899782 7.145637 6.290693 9.775348 6.920507 42 H 7.639175 10.054596 9.629522 13.928270 10.619140 43 H 6.510895 8.775349 8.659501 13.611559 9.864693 44 H 3.387661 5.160732 5.010504 9.858945 6.122992 45 H 2.569503 3.956041 3.547165 8.105959 4.479175 46 H 2.769336 4.791527 4.198232 8.597386 5.102205 47 H 2.685145 4.464771 4.392184 9.447898 5.588107 48 H 3.436932 5.698767 5.407217 10.257778 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031921 9.070948 9.025993 7.925381 6.718710 27 C 8.702517 9.609467 9.366223 8.152175 7.069800 28 C 10.082621 10.990887 10.725150 9.490154 8.430830 29 C 10.839163 11.846383 11.706888 10.527276 9.387424 30 C 10.316646 11.422766 11.445317 10.360645 9.133118 31 C 8.963115 10.092005 10.174024 9.140603 7.882437 32 H 7.931220 8.369710 8.092831 7.334881 6.839173 33 H 9.088214 10.046304 10.106792 9.216430 8.167962 34 H 5.105320 5.995980 5.839451 4.726927 3.539286 35 H 6.797052 8.065463 8.393867 7.543037 6.170826 36 H 2.929233 4.246294 5.260324 5.271257 4.275211 37 H 1.083876 2.131769 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403496 3.868129 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263961 9.056666 8.681811 7.414854 6.433377 42 H 11.915881 12.912364 12.744488 11.544450 10.426048 43 H 11.040887 12.199090 12.305216 11.267224 10.007209 44 H 7.076909 8.229123 8.540069 7.772034 6.543530 45 H 5.409935 6.503142 6.798033 6.086293 4.904936 46 H 6.455322 7.445012 7.325333 6.172286 4.940634 47 H 6.782559 7.941421 8.097196 7.135610 5.821571 48 H 7.837351 8.942423 8.944952 7.838016 6.554876 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374712 2.713582 2.389442 1.382162 32 H 5.626651 5.613900 6.430998 7.190923 7.201834 33 H 3.165169 3.687948 4.092599 4.082420 3.605923 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762624 4.037350 4.989101 5.046186 4.094158 36 H 7.308992 8.318968 9.601095 10.029728 9.215614 37 H 8.331599 9.142669 10.508532 11.151153 10.504481 38 H 10.046243 10.630510 12.013678 12.839140 12.369039 39 H 8.149364 8.192210 9.477667 10.607364 10.582111 40 H 5.905102 6.139554 7.478532 8.484822 8.322957 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375448 2.163437 1.083323 44 H 2.739793 3.987827 4.920179 4.975279 4.040008 45 H 3.460993 4.488567 5.708035 6.129143 5.423375 46 H 3.319649 3.649086 4.727912 5.433667 5.217480 47 H 4.007902 4.724301 5.633939 5.957156 5.405169 48 H 2.671983 3.194750 3.927417 4.236654 3.850514 31 32 33 34 35 31 C 0.000000 32 H 6.467278 0.000000 33 H 3.108945 4.161364 0.000000 34 H 4.434619 5.022912 4.980529 0.000000 35 H 2.827857 7.126657 4.780464 3.484033 0.000000 36 H 7.860838 8.794870 8.574630 5.230829 5.211451 37 H 9.129049 8.392335 9.261752 5.633111 6.806450 38 H 11.022856 9.122384 10.880903 7.018187 8.931568 39 H 9.437867 7.381439 9.492997 5.012922 8.081822 40 H 7.130838 6.478646 7.590235 2.756958 5.632918 41 H 3.363411 5.279552 4.250952 3.182696 4.521241 42 H 3.383811 7.969354 4.846769 6.933346 6.052369 43 H 2.132492 7.987648 4.103457 6.554138 4.562656 44 H 2.799884 5.158747 2.678231 3.644680 2.561453 45 H 4.098891 4.602177 3.784179 2.559231 3.028731 46 H 4.242281 7.414810 6.258630 2.653985 3.060111 47 H 4.428919 8.595976 6.840321 3.882238 2.514206 48 H 3.069606 7.888030 5.750194 3.754948 2.473951 36 37 38 39 40 36 H 0.000000 37 H 2.317000 0.000000 38 H 4.708606 2.455997 0.000000 39 H 6.282673 4.951682 4.298159 0.000000 40 H 4.744348 4.292281 4.950941 2.470238 0.000000 41 H 8.221586 8.815386 10.100070 7.352258 5.457167 42 H 11.090998 12.233411 13.910308 11.583535 9.503191 43 H 9.723063 11.144903 13.113488 11.541526 9.239431 44 H 6.056393 7.087467 9.032981 8.286898 6.107814 45 H 4.864509 5.513132 7.318990 6.656170 4.598701 46 H 5.799087 6.885525 8.468993 6.399546 4.061856 47 H 5.351742 6.963002 8.869554 7.555294 5.164326 48 H 6.691932 8.110882 9.929657 8.105668 5.719877 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524240 0.000000 44 H 4.478590 5.974380 4.513716 0.000000 45 H 4.571403 7.186900 6.069413 1.770148 0.000000 46 H 3.490848 6.387400 6.050853 4.763314 4.411461 47 H 4.893552 6.870283 5.983382 4.909285 4.829054 48 H 3.557907 5.131730 4.545118 4.417894 4.744955 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724517 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4540163532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000025 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3244 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2790. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1364 251. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000072 0.000000658 0.000000362 2 9 0.000000226 0.000001154 0.000000692 3 9 -0.000000348 0.000000412 -0.000000061 4 8 -0.000000065 0.000000059 -0.000000227 5 7 0.000000386 -0.000000327 0.000000538 6 7 0.000001051 -0.000000899 0.000000335 7 7 0.000000953 -0.000000749 0.000000566 8 7 -0.000000255 0.000000098 -0.000000388 9 7 -0.000000547 -0.000002120 -0.000001176 10 6 0.000000871 -0.000000309 0.000000066 11 6 0.000000955 0.000000121 0.000000383 12 6 0.000000641 0.000000500 0.000000300 13 6 -0.000000026 -0.000000096 0.000000401 14 6 -0.000000018 0.000000930 0.000000032 15 6 -0.000000829 0.000000701 -0.000000134 16 6 -0.000000045 0.000000317 0.000000149 17 6 0.000000033 0.000000257 0.000000086 18 6 -0.000000348 -0.000000156 0.000000242 19 6 -0.000000190 -0.000001817 -0.000000781 20 6 -0.000000291 -0.000000452 -0.000000477 21 6 -0.000000100 -0.000000730 -0.000000250 22 6 -0.000000583 -0.000000994 -0.000000478 23 6 -0.000000294 -0.000001391 -0.000000755 24 6 -0.000000480 -0.000001058 -0.000001063 25 6 -0.000000369 -0.000000688 -0.000000561 26 6 0.000000206 0.000000619 0.000000108 27 6 -0.000000160 0.000000355 0.000000070 28 6 -0.000000275 0.000000658 -0.000000005 29 6 0.000000032 0.000000921 0.000000422 30 6 0.000000108 0.000001118 0.000000541 31 6 0.000000232 0.000000895 0.000000229 32 1 0.000000923 -0.000001219 0.000000212 33 1 0.000000965 0.000000243 0.000000742 34 1 -0.000000202 -0.000000119 -0.000000123 35 1 0.000000052 0.000000923 0.000000391 36 1 -0.000000078 0.000000240 0.000000061 37 1 0.000000061 -0.000000581 -0.000000145 38 1 -0.000000105 -0.000001293 -0.000000496 39 1 -0.000000562 -0.000001312 -0.000000944 40 1 -0.000000436 -0.000000593 -0.000000557 41 1 -0.000000311 0.000000121 -0.000000089 42 1 -0.000000030 0.000001089 0.000000394 43 1 0.000000245 0.000001412 0.000000758 44 1 0.000000620 0.000000415 0.000000631 45 1 0.000000432 0.000000019 0.000000334 46 1 -0.000000671 0.000000598 -0.000000224 47 1 -0.000000669 0.000001076 -0.000000068 48 1 -0.000000629 0.000000994 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002120 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000545 RMS 0.000000117 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 98 153 DE= -4.82D-11 DEPred=-1.14D-11 R= 4.22D+00 Trust test= 4.22D+00 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00286 0.00319 0.00453 0.00562 0.00766 Eigenvalues --- 0.00889 0.01066 0.01336 0.01655 0.01676 Eigenvalues --- 0.01847 0.01974 0.02125 0.02137 0.02166 Eigenvalues --- 0.02178 0.02194 0.02223 0.02233 0.02238 Eigenvalues --- 0.02244 0.02253 0.02265 0.02275 0.02287 Eigenvalues --- 0.02298 0.02312 0.02339 0.02401 0.02525 Eigenvalues --- 0.02560 0.03033 0.03297 0.03586 0.04418 Eigenvalues --- 0.04823 0.05175 0.05287 0.05531 0.05586 Eigenvalues --- 0.05759 0.06002 0.06740 0.07061 0.07476 Eigenvalues --- 0.08471 0.08538 0.08757 0.09783 0.12968 Eigenvalues --- 0.15123 0.15740 0.15949 0.15961 0.15984 Eigenvalues --- 0.15996 0.16001 0.16004 0.16004 0.16018 Eigenvalues --- 0.16039 0.16137 0.16668 0.17429 0.18176 Eigenvalues --- 0.19459 0.19685 0.21863 0.22016 0.22303 Eigenvalues --- 0.22747 0.23086 0.23340 0.23640 0.23957 Eigenvalues --- 0.24140 0.24630 0.24966 0.25005 0.25041 Eigenvalues --- 0.25318 0.25734 0.25831 0.26424 0.27077 Eigenvalues --- 0.28694 0.29475 0.30124 0.30465 0.32527 Eigenvalues --- 0.33095 0.33806 0.34304 0.34635 0.34719 Eigenvalues --- 0.34836 0.35034 0.35123 0.35270 0.35525 Eigenvalues --- 0.35543 0.35583 0.35602 0.35700 0.35757 Eigenvalues --- 0.35982 0.36076 0.36206 0.36451 0.37337 Eigenvalues --- 0.38672 0.40830 0.42023 0.42746 0.43418 Eigenvalues --- 0.43718 0.44374 0.46002 0.46144 0.46762 Eigenvalues --- 0.47302 0.47384 0.47709 0.47854 0.48441 Eigenvalues --- 0.48756 0.48969 0.51799 0.52012 0.52223 Eigenvalues --- 0.52966 0.53992 0.55827 0.59876 0.63111 Eigenvalues --- 0.66964 0.70639 1.31054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.52949561D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86470065D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 -0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 -0.00000 0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 -0.00000 0.00000 -0.00000 -0.00000 2.25996 A6 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 -0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 -0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.89735 0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.420042D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978059 7.926405 6.673587 2 9 0 -1.989414 10.819169 2.821710 3 9 0 2.367568 9.376278 -0.054895 4 8 0 1.084481 8.418440 4.469834 5 7 0 1.125879 11.197406 5.089304 6 7 0 2.143108 10.918406 5.935853 7 7 0 2.702439 12.622695 4.566917 8 7 0 -0.492324 7.381535 6.489980 9 7 0 3.769273 4.254740 11.990185 10 6 0 3.060297 11.796358 5.583927 11 6 0 1.480559 12.212786 4.284064 12 6 0 -0.101827 10.427947 5.115859 13 6 0 -0.055092 9.191359 4.179646 14 6 0 -1.351173 8.339224 4.373846 15 6 0 -1.368886 7.117875 3.443963 16 6 0 -1.478314 7.879555 5.803321 17 6 0 -2.193849 7.228683 8.034134 18 6 0 -0.874526 7.012763 7.765489 19 6 0 2.985384 4.722556 11.278680 20 6 0 0.121028 6.429869 8.682283 21 6 0 -0.114502 6.371336 10.060182 22 6 0 0.818175 5.810030 10.914167 23 6 0 2.013893 5.301910 10.397293 24 6 0 2.264462 5.362017 9.023831 25 6 0 1.322536 5.922499 8.178023 26 6 0 0.069754 9.649393 2.729937 27 6 0 1.178919 9.295016 1.966151 28 6 0 1.283334 9.734471 0.658318 29 6 0 0.320489 10.524934 0.057866 30 6 0 -0.791308 10.885719 0.808377 31 6 0 -0.893042 10.445741 2.114685 32 1 0 4.018751 11.847709 6.081336 33 1 0 0.825723 12.618014 3.526311 34 1 0 0.912955 7.973629 5.322936 35 1 0 -2.207703 8.974706 4.140640 36 1 0 -2.744116 7.002888 8.934742 37 1 0 -1.027624 6.782055 10.475278 38 1 0 0.628807 5.770757 11.980409 39 1 0 3.191776 4.967896 8.624700 40 1 0 1.511342 5.963745 7.112585 41 1 0 1.953977 8.677617 2.398860 42 1 0 0.440834 10.847477 -0.969073 43 1 0 -1.579814 11.502655 0.394569 44 1 0 -0.929709 11.081084 4.841290 45 1 0 -0.240080 10.104672 6.146836 46 1 0 -0.486710 6.499202 3.616868 47 1 0 -2.259826 6.513980 3.627450 48 1 0 -1.377207 7.427809 2.397708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917567 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647887 4.234223 4.799681 0.000000 5 N 5.481944 3.871705 5.596524 2.847474 0.000000 6 N 5.976845 5.175469 6.190122 3.085407 1.352495 7 N 7.665589 5.320897 5.657960 4.505882 2.188579 8 N 2.551367 5.245457 7.415751 2.764503 4.375083 9 N 9.342046 12.661562 13.163543 9.005564 10.139542 10 C 7.254353 5.838178 6.175191 4.068831 2.084555 11 C 6.630397 4.015141 5.259194 3.819483 1.343580 12 C 4.117880 2.996524 5.825858 2.421320 1.449150 13 C 4.045193 2.869731 4.882091 1.407210 2.499279 14 C 2.847101 2.994429 5.875224 2.438831 3.849269 15 C 3.697788 3.804186 5.594950 2.960218 5.057033 16 C 1.734587 4.218122 7.165869 2.938793 4.277824 17 C 1.718397 6.332674 9.531583 4.986703 5.953435 18 C 2.540047 6.338190 8.789526 4.083500 5.354888 19 C 8.187440 11.551522 12.267386 7.977053 9.148214 20 C 3.984823 7.620120 9.490339 4.756824 6.053811 21 C 4.699704 8.700230 10.839979 6.072906 7.038404 22 C 6.072310 9.922796 11.637829 6.957309 7.940248 23 C 6.758220 10.190980 11.223804 6.761016 7.982493 24 C 6.291562 9.292054 9.927143 5.610077 7.129420 25 C 4.977356 7.977247 8.988972 4.476277 6.115840 26 C 5.273541 2.370015 3.620750 2.360542 3.013032 27 C 6.427559 3.618475 2.346085 2.654380 3.657320 28 C 7.590260 4.070346 1.346305 4.037219 4.668899 29 C 7.835850 3.614009 2.350033 4.948380 5.139673 30 C 6.923880 2.343800 3.605848 4.797116 4.700967 31 C 5.610521 1.356969 4.059852 3.683378 3.672792 32 H 8.042558 6.912388 6.818190 4.792365 3.126616 33 H 6.810675 3.414279 5.070619 4.312031 2.133346 34 H 4.119038 4.772523 5.744945 0.977272 3.239238 35 H 2.847491 2.277997 6.220681 3.355037 4.117418 36 H 2.453657 7.245877 10.610177 6.049574 6.881732 37 H 4.423413 8.706344 11.364060 6.572983 7.289830 38 H 6.768948 10.780692 12.683517 7.976629 8.785382 39 H 7.115229 9.734312 9.769776 5.797401 7.454781 40 H 4.919296 7.364920 7.984440 3.632062 5.624363 41 H 6.569824 4.507258 2.584588 2.261002 3.778039 42 H 8.867455 4.502993 2.590840 5.991345 6.107018 43 H 7.360077 2.554592 4.506142 5.763561 5.427199 44 H 4.183904 2.295708 6.144186 3.359258 2.073761 45 H 3.538198 3.824544 6.766967 2.722163 2.044085 46 H 4.193717 4.642468 5.468666 2.622912 5.180892 47 H 3.433621 4.388279 6.570022 3.939666 5.961082 48 H 4.592872 3.472161 4.882123 3.366744 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445449 6.432297 0.000000 9 N 9.148978 11.236802 7.628257 0.000000 10 C 1.317531 1.358383 5.738703 9.920624 0.000000 11 C 2.200636 1.319478 5.665627 11.311632 2.087733 12 C 2.439811 3.603077 3.364717 10.017498 3.477164 13 C 3.301369 4.419052 2.967200 10.000025 4.296938 14 C 4.615414 5.900608 2.476452 10.045426 5.733859 15 C 5.743488 6.938282 3.180582 10.374784 6.788617 16 C 4.729364 6.442419 1.300655 8.885592 5.999039 17 C 6.068446 8.067875 2.302816 7.749419 7.380598 18 C 5.263813 7.382200 1.381663 6.857085 6.566949 19 C 8.224584 10.370150 6.488164 1.157399 9.081547 20 C 5.637255 7.870896 2.467399 5.383595 6.858448 21 C 6.540852 8.785819 3.729557 4.825827 7.716675 22 C 7.254968 9.500023 4.874470 3.505100 8.323142 23 C 7.173992 9.384096 5.086556 2.591376 8.151153 24 C 6.357970 8.530729 4.254259 3.505678 7.339416 25 C 5.537125 7.735428 2.876106 4.827062 6.652170 26 C 4.023319 4.375620 4.426854 11.337589 4.658119 27 C 4.395861 4.489827 5.188400 11.515015 4.783785 28 C 5.476614 5.062890 6.534337 12.830376 5.627665 29 C 6.166644 5.514148 7.205117 13.913651 6.297652 30 C 5.907866 5.417562 6.682015 13.776851 6.202419 31 C 4.903361 4.866216 5.356598 12.553533 5.430350 32 H 2.098286 2.150987 6.361092 9.624444 1.081058 33 H 3.229561 2.145914 6.159650 12.257488 3.146780 34 H 3.249717 5.038614 1.920254 8.151128 4.392317 35 H 5.092182 6.131805 3.316643 10.936987 6.147896 36 H 6.943312 8.962426 3.345266 7.701448 8.239935 37 H 6.911535 9.106875 4.065528 5.629609 8.110465 38 H 8.082577 10.305769 5.830639 3.487253 9.117839 39 H 6.613484 8.677615 4.894413 3.488349 7.476060 40 H 5.131520 7.227777 2.532280 5.640029 6.225386 41 H 4.191328 4.563366 4.939786 10.716840 4.592945 42 H 7.112017 6.238064 8.277742 14.915933 7.120658 43 H 6.701293 6.082818 7.437762 14.683437 6.967520 44 H 3.265998 3.955293 4.073837 10.944684 4.121077 45 H 2.527105 4.182702 2.756239 9.189197 3.751154 46 H 5.641188 6.969249 3.005548 9.657300 6.671615 47 H 6.641801 7.926101 3.474305 10.554124 7.748228 48 H 6.090596 6.952397 4.187106 11.338882 6.994831 11 12 13 14 15 11 C 0.000000 12 C 2.526159 0.000000 13 C 3.390892 1.551718 0.000000 14 C 4.799089 2.544447 1.563226 0.000000 15 C 5.897731 3.918833 2.562542 1.535152 0.000000 16 C 5.462597 2.976848 2.526403 1.506936 2.481674 17 C 7.239171 4.809176 4.825294 3.916773 4.665032 18 C 6.686328 4.391023 4.275046 3.672864 4.350980 19 C 10.358219 8.947778 8.922499 8.919795 9.277932 20 C 7.391535 5.362245 5.284939 4.937168 5.489371 21 C 8.368411 6.395513 6.522022 6.142992 6.775335 22 C 9.240796 7.469400 7.586155 7.340210 7.892886 23 C 9.242090 7.658072 7.620213 7.538624 7.942904 24 C 8.367373 6.821672 6.596235 6.599919 6.886158 25 C 7.399703 5.630694 5.345121 5.240327 5.575302 26 C 3.313105 2.515594 1.525464 2.537325 2.998016 27 C 3.738594 3.583923 2.536354 3.621036 3.662674 28 C 4.396246 4.719031 3.806062 4.763664 4.651952 29 C 4.696313 5.076520 4.348397 5.118542 5.091924 30 C 4.359230 4.386268 3.844259 4.417088 4.634281 31 C 3.669147 3.103770 2.557284 3.122677 3.614983 32 H 3.131435 4.463971 5.221955 6.637852 7.638959 33 H 1.080374 2.860665 3.597866 4.874960 5.922383 34 H 4.401351 2.663896 1.930569 2.482077 3.077280 35 H 4.910093 2.738188 2.163838 1.091726 2.153322 36 H 8.162091 5.770319 5.884827 4.952560 5.661549 37 H 8.609004 6.547747 6.810693 6.305309 7.047597 38 H 10.072684 8.327382 8.545182 8.269047 8.869973 39 H 8.617298 7.278183 6.938177 7.076298 7.229252 40 H 6.859446 5.149595 4.633934 4.619262 4.804843 41 H 4.034296 3.830414 2.733403 3.865113 3.816602 42 H 5.526350 6.123470 5.431205 6.168421 6.054742 43 H 4.999834 5.062610 4.689741 5.088637 5.345053 44 H 2.720412 1.089663 2.184900 2.813171 4.225213 45 H 3.297675 1.089281 2.176740 2.737669 4.183382 46 H 6.079502 4.222576 2.784013 2.169330 1.091277 47 H 6.848212 4.710781 3.511998 2.171238 1.091848 48 H 5.883976 4.244499 2.834326 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737623 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473568 4.226196 0.000000 21 C 4.717582 3.027143 2.500937 3.716518 1.399110 22 C 5.973068 4.402209 3.771734 2.451992 2.418992 23 C 6.320154 5.196350 4.265721 1.433977 2.792219 24 C 5.542387 4.933606 3.763194 2.452139 2.418940 25 C 4.161014 3.753902 2.487154 3.717392 1.398328 26 C 3.869694 6.254458 5.761967 10.288617 6.767450 27 C 4.877324 7.243323 6.561831 10.530618 7.377982 28 C 6.126865 8.530677 7.910495 11.866270 8.755305 29 C 6.576015 8.989328 8.553996 12.910303 9.549340 30 C 5.870134 8.219040 7.962922 12.723020 9.093149 31 C 4.531434 6.861592 6.611903 11.479366 7.764593 32 H 6.785371 7.984060 7.082177 8.879642 7.163111 33 H 5.739891 7.647429 7.230512 11.273935 8.085405 34 H 2.440858 4.190199 3.175596 7.094739 3.780946 35 H 2.120347 4.267093 4.331987 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597055 2.932770 37 H 4.820250 2.742031 2.723899 4.581619 2.158303 38 H 6.858820 5.066164 4.644152 2.672939 3.401457 39 H 6.184471 5.870680 4.631904 2.673275 3.401496 40 H 3.784514 4.022159 2.686836 4.590174 2.148067 41 H 4.899784 7.145641 6.290697 9.775353 6.920511 42 H 7.639176 10.054600 9.629526 13.928276 10.619143 43 H 6.510895 8.775354 8.659504 13.611563 9.864695 44 H 3.387663 5.160746 5.010511 9.858947 6.122996 45 H 2.569509 3.956062 3.547177 8.105962 4.479181 46 H 2.769338 4.791525 4.198238 8.597400 5.102213 47 H 2.685139 4.464753 4.392175 9.447896 5.588101 48 H 3.436932 5.698760 5.407219 10.257790 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398244 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031943 9.070969 9.025998 7.925367 6.718694 27 C 8.702539 9.609488 9.366228 8.152161 7.069784 28 C 10.082643 10.990908 10.725155 9.490141 8.430814 29 C 10.839185 11.846404 11.706893 10.527262 9.387409 30 C 10.316668 11.422787 11.445322 10.360632 9.133103 31 C 8.963138 10.092025 10.174029 9.140590 7.882422 32 H 7.931309 8.369798 8.092862 7.334848 6.839136 33 H 9.088260 10.046348 10.106805 9.216408 8.167935 34 H 5.105341 5.995999 5.839455 4.726913 3.539266 35 H 6.797058 8.065468 8.393867 7.543032 6.170819 36 H 2.929223 4.246287 5.260326 5.271267 4.275222 37 H 1.083876 2.131767 3.383451 3.867950 3.396980 38 H 2.144872 1.083640 2.155119 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263982 9.056686 8.681815 7.414839 6.433360 42 H 11.915902 12.912384 12.744493 11.544437 10.426033 43 H 11.040908 12.199109 12.305220 11.267211 10.007194 44 H 7.076943 8.229152 8.540071 7.772007 6.543500 45 H 5.409977 6.503176 6.798036 6.086263 4.904901 46 H 6.455323 7.445016 7.325346 6.172308 4.940657 47 H 6.782537 7.941402 8.097194 7.135623 5.821587 48 H 7.837351 8.942426 8.944963 7.838032 6.554892 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441787 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626638 5.613879 6.430973 7.190902 7.201819 33 H 3.165187 3.687975 4.092630 4.082445 3.605940 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762625 4.037352 4.989103 5.046188 4.094158 36 H 7.308999 8.318973 9.601099 10.029733 9.215620 37 H 8.331637 9.142705 10.508568 11.151189 10.504517 38 H 10.046273 10.630541 12.013708 12.839170 12.369069 39 H 8.149336 8.192182 9.477639 10.607337 10.582084 40 H 5.905065 6.139516 7.478498 8.484789 8.322925 41 H 2.145753 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144059 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739795 3.987829 4.920181 4.975283 4.040014 45 H 3.460994 4.488566 5.708036 6.129144 5.423378 46 H 3.319639 3.649077 4.727900 5.433653 5.217465 47 H 4.007903 4.724304 5.633941 5.957156 5.405167 48 H 2.671986 3.194759 3.927422 4.236651 3.850506 31 32 33 34 35 31 C 0.000000 32 H 6.467268 0.000000 33 H 3.108957 4.161364 0.000000 34 H 4.434619 5.022911 4.980541 0.000000 35 H 2.827857 7.126653 4.780457 3.484033 0.000000 36 H 7.860846 8.794918 8.574643 5.230836 5.211450 37 H 9.129087 8.392465 9.261827 5.633145 6.806463 38 H 11.022886 9.122507 10.880968 7.018214 8.931576 39 H 9.437840 7.381356 9.492949 5.012893 8.081813 40 H 7.130804 6.478550 7.590173 2.756908 5.632907 41 H 3.363411 5.279528 4.250980 3.182695 4.521243 42 H 3.383811 7.969330 4.846795 6.933346 6.052371 43 H 2.132492 7.987635 4.103467 6.554138 4.562655 44 H 2.799890 5.158749 2.678220 3.644677 2.561446 45 H 4.098894 4.602185 3.784174 2.559228 3.028727 46 H 4.242267 7.414804 6.258637 2.653991 3.060110 47 H 4.428917 8.595973 6.840327 3.882240 2.514210 48 H 3.069598 7.888029 5.750206 3.754960 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316973 0.000000 38 H 4.708593 2.455995 0.000000 39 H 6.282686 4.951682 4.298160 0.000000 40 H 4.744365 4.292282 4.950942 2.470236 0.000000 41 H 8.221591 8.815420 10.100099 7.352229 5.457127 42 H 11.091002 12.233446 13.910339 11.583508 9.503159 43 H 9.723068 11.144939 13.113518 11.541499 9.239400 44 H 6.056410 7.087528 9.033027 8.286851 6.107755 45 H 4.864533 5.513204 7.319041 6.656119 4.598633 46 H 5.799084 6.885520 8.468993 6.399574 4.061892 47 H 5.351721 6.962968 8.869527 7.555319 5.164362 48 H 6.691922 8.110878 9.929657 8.105690 5.719901 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478590 5.974385 4.513722 0.000000 45 H 4.571400 7.186902 6.069417 1.770147 0.000000 46 H 3.490843 6.387385 6.050837 4.763308 4.411460 47 H 4.893556 6.870283 5.983379 4.909283 4.829053 48 H 3.557921 5.131727 4.545106 4.417892 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299189 0.0724517 0.0654870 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4531388457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000028 -0.000010 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 558. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2039 88. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 558. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2414 2236. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000031 0.000000749 0.000000144 2 9 0.000000460 0.000001053 0.000000611 3 9 -0.000000350 0.000000416 -0.000000071 4 8 -0.000000214 -0.000000100 -0.000000002 5 7 0.000000915 -0.000000046 0.000000271 6 7 0.000000467 -0.000000337 0.000000104 7 7 0.000001121 -0.000000278 0.000000468 8 7 -0.000000159 -0.000000035 0.000000150 9 7 -0.000000466 -0.000002076 -0.000001121 10 6 0.000000954 -0.000001132 0.000000413 11 6 0.000000861 -0.000000231 0.000000656 12 6 0.000000315 -0.000000143 0.000000449 13 6 0.000000170 0.000000721 -0.000000075 14 6 -0.000000342 0.000000357 0.000000268 15 6 -0.000000397 0.000000942 -0.000000016 16 6 -0.000000252 0.000000579 0.000000003 17 6 -0.000000158 0.000000241 -0.000000008 18 6 -0.000000005 -0.000000007 -0.000000456 19 6 -0.000000475 -0.000001773 -0.000000959 20 6 -0.000000173 -0.000000552 -0.000000247 21 6 -0.000000095 -0.000000670 -0.000000441 22 6 0.000000143 -0.000001203 -0.000000556 23 6 -0.000000514 -0.000001233 -0.000000811 24 6 -0.000000475 -0.000001217 -0.000000566 25 6 -0.000000486 -0.000000763 -0.000000535 26 6 -0.000000167 0.000000515 0.000000333 27 6 -0.000000160 0.000000431 0.000000027 28 6 -0.000000094 0.000000520 0.000000228 29 6 -0.000000092 0.000000982 0.000000291 30 6 0.000000187 0.000001126 0.000000524 31 6 0.000000135 0.000000947 0.000000710 32 1 0.000001022 -0.000001045 0.000000166 33 1 0.000000851 0.000000176 0.000000612 34 1 -0.000000130 -0.000000157 -0.000000172 35 1 -0.000000075 0.000000950 0.000000321 36 1 -0.000000021 0.000000238 0.000000065 37 1 0.000000044 -0.000000463 -0.000000172 38 1 -0.000000025 -0.000001207 -0.000000533 39 1 -0.000000691 -0.000001359 -0.000000909 40 1 -0.000000591 -0.000000608 -0.000000588 41 1 -0.000000253 0.000000078 -0.000000195 42 1 -0.000000069 0.000001110 0.000000397 43 1 0.000000300 0.000001413 0.000000699 44 1 0.000000655 0.000000499 0.000000540 45 1 0.000000578 0.000000060 0.000000348 46 1 -0.000000825 0.000000512 -0.000000310 47 1 -0.000000813 0.000000992 -0.000000083 48 1 -0.000000641 0.000001024 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000622 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 0.000000073 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= 2.00D-11 DEPred=-5.42D-11 R=-3.69D-01 Trust test=-3.69D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00286 0.00319 0.00453 0.00562 0.00766 Eigenvalues --- 0.00889 0.01066 0.01336 0.01655 0.01676 Eigenvalues --- 0.01847 0.01974 0.02125 0.02137 0.02166 Eigenvalues --- 0.02178 0.02194 0.02223 0.02233 0.02238 Eigenvalues --- 0.02244 0.02253 0.02265 0.02275 0.02287 Eigenvalues --- 0.02298 0.02312 0.02339 0.02401 0.02525 Eigenvalues --- 0.02560 0.03033 0.03297 0.03586 0.04418 Eigenvalues --- 0.04823 0.05175 0.05287 0.05531 0.05586 Eigenvalues --- 0.05759 0.06002 0.06740 0.07061 0.07476 Eigenvalues --- 0.08471 0.08538 0.08757 0.09783 0.12968 Eigenvalues --- 0.15123 0.15740 0.15949 0.15961 0.15984 Eigenvalues --- 0.15996 0.16001 0.16004 0.16004 0.16018 Eigenvalues --- 0.16039 0.16137 0.16668 0.17429 0.18176 Eigenvalues --- 0.19459 0.19685 0.21863 0.22016 0.22303 Eigenvalues --- 0.22747 0.23086 0.23340 0.23640 0.23957 Eigenvalues --- 0.24140 0.24630 0.24966 0.25005 0.25041 Eigenvalues --- 0.25318 0.25734 0.25831 0.26424 0.27077 Eigenvalues --- 0.28694 0.29475 0.30124 0.30465 0.32527 Eigenvalues --- 0.33095 0.33806 0.34304 0.34635 0.34719 Eigenvalues --- 0.34836 0.35034 0.35123 0.35270 0.35525 Eigenvalues --- 0.35543 0.35583 0.35602 0.35700 0.35757 Eigenvalues --- 0.35982 0.36076 0.36206 0.36451 0.37337 Eigenvalues --- 0.38672 0.40830 0.42023 0.42746 0.43418 Eigenvalues --- 0.43718 0.44374 0.46002 0.46144 0.46762 Eigenvalues --- 0.47302 0.47384 0.47709 0.47854 0.48441 Eigenvalues --- 0.48756 0.48969 0.51799 0.52012 0.52223 Eigenvalues --- 0.52966 0.53992 0.55827 0.59876 0.63111 Eigenvalues --- 0.66964 0.70639 1.31054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-7.32087228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86470058D-03 Quartic linear search produced a step of -0.70145. 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 3.27789 -0.00000 -0.00000 0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 0.00000 -0.00000 2.56430 R4 2.54415 0.00000 -0.00000 0.00000 -0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 -0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 -0.00000 0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 -0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49345 0.00000 0.00000 -0.00000 0.00000 2.49345 R13 2.45788 0.00000 0.00000 -0.00000 0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 0.00000 -0.00000 2.05844 R21 2.95407 0.00000 0.00000 -0.00000 0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 -0.00000 0.00000 2.78464 R32 2.70982 -0.00000 -0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 -0.00000 0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 1.86281 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 -0.00000 0.00000 -0.00000 2.11318 A5 2.25996 0.00000 0.00000 -0.00000 0.00000 2.25997 A6 1.79151 0.00000 0.00000 -0.00000 0.00000 1.79151 A7 1.78797 -0.00000 -0.00000 0.00000 -0.00000 1.78797 A8 1.96045 -0.00000 -0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 -0.00000 -0.00000 0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 -0.00000 0.00000 2.12462 A11 2.15215 -0.00000 -0.00000 0.00000 -0.00000 2.15215 A12 1.92917 0.00000 0.00000 -0.00000 0.00000 1.92917 A13 2.14576 -0.00000 -0.00000 0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96770 0.00000 -0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 -0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 -0.00000 -0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 0.00000 0.00000 -0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 0.00000 -0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 -0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 0.00000 0.00000 0.00000 0.00000 1.86985 A24 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A25 1.91406 -0.00000 0.00000 0.00000 0.00000 1.91406 A26 1.92793 0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 0.00000 -0.00000 -0.00000 -0.00000 1.94766 A28 1.93272 -0.00000 -0.00000 0.00000 -0.00000 1.93272 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 -0.00000 0.00000 1.90809 A31 1.90145 -0.00000 -0.00000 -0.00000 -0.00000 1.90145 A32 1.89019 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92382 0.00000 0.00000 -0.00000 0.00000 1.92382 A34 1.92587 0.00000 -0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 -0.00000 -0.00000 0.00000 -0.00000 1.93359 A36 1.89594 -0.00000 -0.00000 0.00000 -0.00000 1.89594 A37 1.89557 -0.00000 -0.00000 0.00000 0.00000 1.89557 A38 1.88809 -0.00000 -0.00000 0.00000 -0.00000 1.88809 A39 1.98330 0.00000 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2.09320 A58 2.09440 0.00000 -0.00000 -0.00000 -0.00000 2.09440 A59 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A60 2.08963 0.00000 -0.00000 -0.00000 -0.00000 2.08963 A61 2.09410 -0.00000 0.00000 -0.00000 0.00000 2.09410 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10734 0.00000 -0.00000 -0.00000 -0.00000 2.10734 A64 2.08384 -0.00000 -0.00000 0.00000 -0.00000 2.08384 A65 2.09198 0.00000 0.00000 -0.00000 0.00000 2.09198 A66 2.10600 0.00000 0.00000 0.00000 0.00000 2.10600 A67 2.13522 -0.00000 -0.00000 0.00000 -0.00000 2.13522 A68 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 A69 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A70 2.09064 0.00000 0.00000 -0.00000 0.00000 2.09065 A71 2.10079 -0.00000 -0.00000 0.00000 -0.00000 2.10078 A72 2.06804 0.00000 0.00000 -0.00000 0.00000 2.06804 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14053 -0.00000 -0.00000 0.00000 -0.00000 2.14053 A75 2.06137 -0.00000 -0.00000 0.00000 -0.00000 2.06137 A76 2.09964 0.00000 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D28 0.01302 -0.00000 0.00000 -0.00000 0.00000 0.01302 D29 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D30 0.92682 0.00000 -0.00000 0.00000 -0.00000 0.92682 D31 3.04194 -0.00000 -0.00000 -0.00000 -0.00000 3.04193 D32 -1.12267 0.00000 -0.00000 -0.00000 -0.00000 -1.12267 D33 3.05262 0.00000 -0.00000 0.00000 -0.00000 3.05262 D34 -1.11545 -0.00000 -0.00000 0.00000 -0.00000 -1.11545 D35 1.00313 -0.00000 -0.00000 0.00000 -0.00000 1.00313 D36 -1.14027 0.00000 -0.00000 0.00000 0.00000 -1.14027 D37 0.97484 -0.00000 -0.00000 0.00000 -0.00000 0.97484 D38 3.09342 0.00000 -0.00000 0.00000 0.00000 3.09342 D39 -1.05503 -0.00000 0.00000 0.00000 0.00001 -1.05502 D40 1.07485 0.00000 0.00000 0.00000 0.00001 1.07486 D41 3.14029 -0.00000 0.00000 0.00000 0.00001 3.14029 D42 3.11865 -0.00000 0.00000 0.00000 0.00001 3.11866 D43 -1.03466 0.00000 0.00000 0.00000 0.00001 -1.03465 D44 1.03078 -0.00000 0.00000 0.00000 0.00001 1.03079 D45 1.00846 0.00000 0.00000 0.00000 0.00001 1.00846 D46 3.13833 0.00000 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0.00427 D101 -3.12672 0.00000 0.00000 -0.00000 -0.00000 -3.12672 D102 0.01492 0.00000 0.00000 -0.00000 0.00000 0.01492 D103 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D104 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D105 -0.01164 -0.00000 -0.00000 0.00000 -0.00000 -0.01164 D106 3.12677 -0.00000 -0.00000 0.00000 0.00000 3.12677 D107 -3.13827 0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D110 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D111 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D112 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 D113 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D116 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D121 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.628662D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978052 7.926413 6.673586 2 9 0 -1.989419 10.819165 2.821710 3 9 0 2.367567 9.376291 -0.054897 4 8 0 1.084486 8.418450 4.469834 5 7 0 1.125870 11.197411 5.089308 6 7 0 2.143090 10.918422 5.935871 7 7 0 2.702432 12.622699 4.566925 8 7 0 -0.492319 7.381532 6.489977 9 7 0 3.769266 4.254723 11.990183 10 6 0 3.060282 11.796372 5.583946 11 6 0 1.480556 12.212784 4.284061 12 6 0 -0.101834 10.427948 5.115859 13 6 0 -0.055091 9.191362 4.179645 14 6 0 -1.351167 8.339217 4.373842 15 6 0 -1.368865 7.117864 3.443963 16 6 0 -1.478309 7.879554 5.803318 17 6 0 -2.193843 7.228690 8.034134 18 6 0 -0.874521 7.012765 7.765487 19 6 0 2.985378 4.722543 11.278679 20 6 0 0.121030 6.429868 8.682281 21 6 0 -0.114482 6.371376 10.060186 22 6 0 0.818192 5.810064 10.914170 23 6 0 2.013890 5.301902 10.397291 24 6 0 2.264441 5.361969 9.023824 25 6 0 1.322517 5.922455 8.178016 26 6 0 0.069753 9.649397 2.729936 27 6 0 1.178920 9.295024 1.966149 28 6 0 1.283332 9.734480 0.658316 29 6 0 0.320484 10.524939 0.057865 30 6 0 -0.791313 10.885721 0.808376 31 6 0 -0.893046 10.445742 2.114684 32 1 0 4.018730 11.847730 6.081364 33 1 0 0.825727 12.618003 3.526298 34 1 0 0.912960 7.973633 5.322933 35 1 0 -2.207701 8.974691 4.140629 36 1 0 -2.744110 7.002898 8.934742 37 1 0 -1.027587 6.782130 10.475284 38 1 0 0.628840 5.770823 11.980416 39 1 0 3.191740 4.967814 8.624690 40 1 0 1.511309 5.963672 7.112575 41 1 0 1.953979 8.677627 2.398857 42 1 0 0.440827 10.847484 -0.969074 43 1 0 -1.579822 11.502654 0.394569 44 1 0 -0.929718 11.081082 4.841290 45 1 0 -0.240085 10.104671 6.146835 46 1 0 -0.486695 6.499189 3.616887 47 1 0 -2.259811 6.513973 3.627436 48 1 0 -1.377164 7.427795 2.397707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917556 0.000000 3 F 8.714945 5.416648 0.000000 4 O 4.647885 4.234222 4.799682 0.000000 5 N 5.481929 3.871705 5.596528 2.847470 0.000000 6 N 5.976825 5.175470 6.190142 3.085412 1.352495 7 N 7.665574 5.320900 5.657962 4.505873 2.188579 8 N 2.551367 5.245457 7.415753 2.764506 4.375083 9 N 9.342045 12.661566 13.163555 9.005571 10.139553 10 C 7.254335 5.838181 6.175208 4.068829 2.084555 11 C 6.630384 4.015144 5.259187 3.819471 1.343580 12 C 4.117866 2.996522 5.825859 2.421319 1.449151 13 C 4.045187 2.869730 4.882091 1.407210 2.499278 14 C 2.847101 2.994432 5.875222 2.438831 3.849270 15 C 3.697796 3.804197 5.594947 2.960213 5.057031 16 C 1.734586 4.218119 7.165868 2.938794 4.277820 17 C 1.718397 6.332666 9.531583 4.986703 5.953423 18 C 2.540047 6.338186 8.789527 4.083501 5.354882 19 C 8.187439 11.551525 12.267396 7.977060 9.148224 20 C 3.984823 7.620119 9.490343 4.756828 6.053811 21 C 4.699705 8.700215 10.839971 6.072896 7.038375 22 C 6.072310 9.922786 11.637825 6.957302 7.940226 23 C 6.758219 10.190982 11.223813 6.761022 7.982500 24 C 6.291560 9.292068 9.927164 5.610097 7.129457 25 C 4.977354 7.977262 8.988991 4.476300 6.115877 26 C 5.273535 2.370014 3.620750 2.360543 3.013033 27 C 6.427556 3.618475 2.346085 2.654381 3.657322 28 C 7.590255 4.070346 1.346305 4.037220 4.668902 29 C 7.835844 3.614009 2.350033 4.948380 5.139677 30 C 6.923873 2.343800 3.605848 4.797116 4.700969 31 C 5.610513 1.356969 4.059853 3.683378 3.672793 32 H 8.042538 6.912391 6.818215 4.792367 3.126616 33 H 6.810666 3.414280 5.070594 4.312014 2.133346 34 H 4.119037 4.772523 5.744945 0.977273 3.239238 35 H 2.847490 2.277999 6.220675 3.355037 4.117423 36 H 2.453658 7.245869 10.610177 6.049574 6.881719 37 H 4.423415 8.706317 11.364042 6.572961 7.289775 38 H 6.768950 10.780674 12.683506 7.976615 8.785345 39 H 7.115226 9.734336 9.769809 5.797434 7.454840 40 H 4.919291 7.364946 7.984472 3.632106 5.624429 41 H 6.569822 4.507258 2.584588 2.261004 3.778042 42 H 8.867448 4.502992 2.590841 5.991346 6.107022 43 H 7.360068 2.554592 4.506142 5.763561 5.427201 44 H 4.183888 2.295707 6.144188 3.359258 2.073762 45 H 3.538183 3.824543 6.766969 2.722161 2.044084 46 H 4.193714 4.642487 5.468686 2.622916 5.180896 47 H 3.433641 4.388278 6.570012 3.939668 5.961082 48 H 4.592886 3.472179 4.882101 3.366724 5.264969 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445448 6.432294 0.000000 9 N 9.148990 11.236811 7.628257 0.000000 10 C 1.317531 1.358383 5.738700 9.920635 0.000000 11 C 2.200636 1.319478 5.665625 11.311642 2.087733 12 C 2.439810 3.603078 3.364719 10.017507 3.477164 13 C 3.301374 4.419049 2.967203 10.000031 4.296939 14 C 4.615416 5.900607 2.476451 10.045425 5.733860 15 C 5.743489 6.938278 3.180574 10.374769 6.788615 16 C 4.729358 6.442414 1.300655 8.885592 5.999033 17 C 6.068428 8.067861 2.302816 7.749418 7.380580 18 C 5.263804 7.382192 1.381662 6.857085 6.566939 19 C 8.224595 10.370157 6.488163 1.157399 9.081555 20 C 5.637252 7.870892 2.467399 5.383595 6.858443 21 C 6.540813 8.785782 3.729553 4.825827 7.716633 22 C 7.254939 9.499993 4.874467 3.505100 8.323108 23 C 7.173999 9.384101 5.086556 2.591377 8.151158 24 C 6.358014 8.530767 4.254261 3.505678 7.339459 25 C 5.537169 7.735465 2.876110 4.827062 6.652212 26 C 4.023329 4.375621 4.426856 11.337596 4.658126 27 C 4.395877 4.489826 5.188402 11.515024 4.783797 28 C 5.476631 5.062892 6.534338 12.830386 5.627679 29 C 6.166658 5.514154 7.205118 13.913659 6.297666 30 C 5.907876 5.417567 6.682015 13.776858 6.202430 31 C 4.903368 4.866219 5.356599 12.553539 5.430357 32 H 2.098286 2.150987 6.361089 9.624455 1.081058 33 H 3.229561 2.145914 6.159648 12.257496 3.146780 34 H 3.249722 5.038609 1.920257 8.151134 4.392317 35 H 5.092187 6.131811 3.316644 10.936989 6.147901 36 H 6.943291 8.962411 3.345266 7.701445 8.239914 37 H 6.911467 9.106810 4.065521 5.629610 8.110393 38 H 8.082528 10.305719 5.830635 3.487252 9.117784 39 H 6.613558 8.677681 4.894418 3.488349 7.476136 40 H 5.131601 7.227846 2.532288 5.640030 6.225465 41 H 4.191347 4.563364 4.939788 10.716851 4.592958 42 H 7.112032 6.238071 8.277743 14.915943 7.120674 43 H 6.701301 6.082825 7.437763 14.683443 6.967529 44 H 3.265994 3.955297 4.073839 10.944693 4.121077 45 H 2.527098 4.182701 2.756239 9.189206 3.751149 46 H 5.641195 6.969253 3.005530 9.657273 6.671620 47 H 6.641805 7.926098 3.474310 10.554123 7.748229 48 H 6.090589 6.952384 4.187095 11.338859 6.994820 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390886 1.551717 0.000000 14 C 4.799088 2.544448 1.563226 0.000000 15 C 5.897726 3.918833 2.562542 1.535151 0.000000 16 C 5.462592 2.976843 2.526402 1.506936 2.481673 17 C 7.239161 4.809166 4.825290 3.916772 4.665033 18 C 6.686323 4.391019 4.275045 3.672862 4.350975 19 C 10.358227 8.947786 8.922505 8.919794 9.277918 20 C 7.391533 5.362245 5.284941 4.937167 5.489362 21 C 8.368382 6.395491 6.522010 6.142987 6.775332 22 C 9.240773 7.469385 7.586147 7.340206 7.892880 23 C 9.242095 7.658079 7.620218 7.538622 7.942891 24 C 8.367407 6.821700 6.596253 6.599921 6.886140 25 C 7.399737 5.630724 5.345141 5.240330 5.575284 26 C 3.313100 2.515594 1.525463 2.537324 2.998018 27 C 3.738586 3.583925 2.536354 3.621034 3.662672 28 C 4.396239 4.719033 3.806062 4.763662 4.651951 29 C 4.696310 5.076520 4.348396 5.118541 5.091927 30 C 4.359229 4.386267 3.844259 4.417088 4.634288 31 C 3.669145 3.103769 2.557283 3.122678 3.614990 32 H 3.131435 4.463971 5.221958 6.637853 7.638959 33 H 1.080374 2.860667 3.597856 4.874957 5.922376 34 H 4.401344 2.663898 1.930569 2.482075 3.077270 35 H 4.910099 2.738194 2.163839 1.091726 2.153322 36 H 8.162080 5.770308 5.884824 4.952560 5.661552 37 H 8.608950 6.547705 6.810669 6.305300 7.047599 38 H 10.072645 8.327355 8.545168 8.269041 8.869970 39 H 8.617355 7.278227 6.938206 7.076303 7.229230 40 H 6.859508 5.149647 4.633970 4.619268 4.804818 41 H 4.034286 3.830416 2.733403 3.865110 3.816595 42 H 5.526348 6.123471 5.431204 6.168419 6.054745 43 H 4.999835 5.062610 4.689741 5.088638 5.345062 44 H 2.720419 1.089663 2.184900 2.813175 4.225218 45 H 3.297677 1.089281 2.176739 2.737670 4.183381 46 H 6.079505 4.222580 2.784021 2.169331 1.091277 47 H 6.848208 4.710781 3.511998 2.171237 1.091848 48 H 5.883964 4.244494 2.834316 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605466 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717579 3.027147 2.500937 3.716518 1.399110 22 C 5.973066 4.402212 3.771734 2.451992 2.418992 23 C 6.320153 5.196349 4.265720 1.433977 2.792219 24 C 5.542389 4.933603 3.763194 2.452139 2.418940 25 C 4.161016 3.753897 2.487154 3.717392 1.398328 26 C 3.869693 6.254455 5.761966 10.288624 6.767452 27 C 4.877324 7.243321 6.561832 10.530626 7.377986 28 C 6.126864 8.530675 7.910495 11.866279 8.755308 29 C 6.576013 8.989325 8.553995 12.910311 9.549342 30 C 5.870132 8.219035 7.962920 12.723026 9.093150 31 C 4.531432 6.861587 6.611901 11.479372 7.764594 32 H 6.785365 7.984041 7.082165 8.879650 7.163104 33 H 5.739887 7.647423 7.230508 11.273943 8.085404 34 H 2.440859 4.190200 3.175598 7.094745 3.780949 35 H 2.120347 4.267094 4.331987 9.797989 5.703132 36 H 3.489498 1.079292 2.205135 6.597052 2.932769 37 H 4.820244 2.742040 2.723898 4.581619 2.158302 38 H 6.858817 5.066168 4.644152 2.672938 3.401457 39 H 6.184475 5.870675 4.631904 2.673275 3.401496 40 H 3.784518 4.022151 2.686834 4.590175 2.148067 41 H 4.899784 7.145642 6.290699 9.775363 6.920516 42 H 7.639174 10.054596 9.629525 13.928284 10.619146 43 H 6.510893 8.775348 8.659502 13.611569 9.864696 44 H 3.387659 5.160736 5.010507 9.858954 6.122996 45 H 2.569504 3.956050 3.547171 8.105969 4.479181 46 H 2.769330 4.791513 4.198220 8.597372 5.102191 47 H 2.685148 4.464769 4.392185 9.447897 5.588107 48 H 3.436932 5.698764 5.407213 10.257769 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031932 9.070961 9.026003 7.925385 6.718713 27 C 8.702530 9.609482 9.366235 8.152181 7.069804 28 C 10.082634 10.990902 10.725162 9.490161 8.430834 29 C 10.839174 11.846397 11.706899 10.527281 9.387427 30 C 10.316656 11.422778 11.445326 10.360649 9.133120 31 C 8.963125 10.092016 10.174033 9.140606 7.882438 32 H 7.931262 8.369759 8.092866 7.334896 6.839181 33 H 9.088236 10.046329 10.106810 9.216437 8.167964 34 H 5.105333 5.995993 5.839461 4.726931 3.539289 35 H 6.797056 8.065466 8.393869 7.543037 6.170825 36 H 2.929230 4.246291 5.260323 5.271259 4.275213 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140590 1.082823 41 H 8.263975 9.056682 8.681824 7.414861 6.433382 42 H 11.915892 12.912377 12.744500 11.544456 10.426051 43 H 11.040896 12.199101 12.305224 11.267227 10.007209 44 H 7.076922 8.229137 8.540077 7.772034 6.543527 45 H 5.409952 6.503159 6.798042 6.086291 4.904931 46 H 6.455306 7.444996 7.325319 6.172275 4.940624 47 H 6.782554 7.941416 8.097196 7.135613 5.821576 48 H 7.837344 8.942415 8.944944 7.838007 6.554868 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626648 5.613896 6.430994 7.190921 7.201832 33 H 3.165171 3.687952 4.092606 4.082427 3.605928 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762622 4.037348 4.989098 5.046182 4.094154 36 H 7.308995 8.318972 9.601097 10.029729 9.215614 37 H 8.331614 9.142684 10.508547 11.151167 10.504493 38 H 10.046259 10.630528 12.013696 12.839156 12.369054 39 H 8.149366 8.192214 9.477671 10.607367 10.582112 40 H 5.905098 6.139551 7.478531 8.484819 8.322954 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739796 3.987830 4.920183 4.975284 4.040014 45 H 3.460993 4.488567 5.708037 6.129145 5.423378 46 H 3.319658 3.649096 4.727922 5.433677 5.217489 47 H 4.007899 4.724297 5.633932 5.957147 5.405160 48 H 2.671977 3.194738 3.927406 4.236647 3.850513 31 32 33 34 35 31 C 0.000000 32 H 6.467276 0.000000 33 H 3.108947 4.161364 0.000000 34 H 4.434619 5.022913 4.980530 0.000000 35 H 2.827855 7.126658 4.780462 3.484033 0.000000 36 H 7.860840 8.794894 8.574637 5.230837 5.211451 37 H 9.129062 8.392386 9.261781 5.633127 6.806456 38 H 11.022870 9.122443 10.880935 7.018203 8.931573 39 H 9.437868 7.381441 9.492998 5.012921 8.081821 40 H 7.130834 6.478634 7.590226 2.756951 5.632915 41 H 3.363411 5.279546 4.250957 3.182696 4.521239 42 H 3.383811 7.969352 4.846778 6.933346 6.052365 43 H 2.132492 7.987647 4.103461 6.554138 4.562653 44 H 2.799889 5.158747 2.678230 3.644680 2.561455 45 H 4.098893 4.602179 3.784178 2.559229 3.028734 46 H 4.242289 7.414809 6.258637 2.653981 3.060111 47 H 4.428913 8.595976 6.840318 3.882241 2.514202 48 H 3.069606 7.888018 5.750192 3.754938 2.473955 36 37 38 39 40 36 H 0.000000 37 H 2.316993 0.000000 38 H 4.708602 2.455996 0.000000 39 H 6.282676 4.951682 4.298160 0.000000 40 H 4.744353 4.292281 4.950942 2.470237 0.000000 41 H 8.221591 8.815402 10.100088 7.352263 5.457165 42 H 11.090998 12.233424 13.910325 11.583538 9.503189 43 H 9.723062 11.144914 13.113502 11.541526 9.239427 44 H 6.056398 7.087486 9.033000 8.286893 6.107802 45 H 4.864521 5.513157 7.319012 6.656162 4.598686 46 H 5.799072 6.885508 8.468976 6.399537 4.061851 47 H 5.351738 6.962995 8.869547 7.555300 5.164336 48 H 6.691929 8.110877 9.929649 8.105659 5.719870 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478592 5.974386 4.513722 0.000000 45 H 4.571402 7.186903 6.069417 1.770147 0.000000 46 H 3.490857 6.387410 6.050862 4.763316 4.411457 47 H 4.893549 6.870273 5.983372 4.909284 4.829055 48 H 3.557893 5.131723 4.545119 4.417897 4.744953 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299192 0.0724516 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4531522274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40162.chk" B after Tr= -0.000009 0.000007 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000006 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1882. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3510 3340. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3106 1486. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000182 0.000000604 0.000000226 2 9 0.000000363 0.000001118 0.000000666 3 9 -0.000000370 0.000000420 -0.000000051 4 8 -0.000000128 -0.000000110 -0.000000055 5 7 0.000000655 -0.000000135 0.000000478 6 7 0.000000657 -0.000000640 0.000000027 7 7 0.000001086 -0.000000485 0.000000485 8 7 -0.000000277 0.000000003 -0.000000176 9 7 -0.000000490 -0.000002061 -0.000001145 10 6 0.000000954 -0.000000714 0.000000293 11 6 0.000000812 -0.000000204 0.000000621 12 6 0.000000652 0.000000279 0.000000358 13 6 -0.000000009 0.000000268 0.000000264 14 6 -0.000000140 0.000000753 0.000000053 15 6 -0.000000675 0.000000775 -0.000000035 16 6 -0.000000051 0.000000305 0.000000165 17 6 -0.000000060 0.000000370 0.000000118 18 6 -0.000000112 -0.000000074 -0.000000308 19 6 -0.000000395 -0.000001802 -0.000000918 20 6 -0.000000233 -0.000000497 -0.000000312 21 6 -0.000000198 -0.000000863 -0.000000357 22 6 -0.000000164 -0.000001077 -0.000000519 23 6 -0.000000344 -0.000001320 -0.000000756 24 6 -0.000000498 -0.000001174 -0.000000769 25 6 -0.000000354 -0.000000574 -0.000000563 26 6 0.000000084 0.000000568 0.000000288 27 6 -0.000000119 0.000000363 0.000000020 28 6 -0.000000180 0.000000587 0.000000081 29 6 -0.000000023 0.000000969 0.000000374 30 6 0.000000180 0.000001121 0.000000516 31 6 0.000000082 0.000000916 0.000000446 32 1 0.000000999 -0.000001123 0.000000209 33 1 0.000000900 0.000000248 0.000000661 34 1 -0.000000144 -0.000000087 -0.000000182 35 1 0.000000016 0.000001009 0.000000362 36 1 -0.000000039 0.000000253 0.000000070 37 1 0.000000054 -0.000000523 -0.000000166 38 1 -0.000000061 -0.000001249 -0.000000506 39 1 -0.000000618 -0.000001314 -0.000000921 40 1 -0.000000530 -0.000000610 -0.000000570 41 1 -0.000000276 0.000000088 -0.000000127 42 1 -0.000000042 0.000001107 0.000000410 43 1 0.000000280 0.000001425 0.000000748 44 1 0.000000611 0.000000420 0.000000544 45 1 0.000000464 0.000000074 0.000000331 46 1 -0.000000734 0.000000584 -0.000000336 47 1 -0.000000731 0.000001006 -0.000000020 48 1 -0.000000671 0.000001004 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000615 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 0.000000052 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 98 155 DE= 1.82D-11 DEPred=-4.63D-12 R=-3.93D+00 Trust test=-3.93D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00290 0.00324 0.00453 0.00560 0.00764 Eigenvalues --- 0.00889 0.01069 0.01336 0.01646 0.01676 Eigenvalues --- 0.01847 0.01975 0.02125 0.02137 0.02166 Eigenvalues --- 0.02178 0.02194 0.02223 0.02233 0.02238 Eigenvalues --- 0.02244 0.02253 0.02265 0.02275 0.02287 Eigenvalues --- 0.02297 0.02313 0.02339 0.02401 0.02525 Eigenvalues --- 0.02560 0.03012 0.03293 0.03587 0.04427 Eigenvalues --- 0.04825 0.05167 0.05287 0.05530 0.05586 Eigenvalues --- 0.05758 0.06008 0.06740 0.07059 0.07513 Eigenvalues --- 0.08471 0.08538 0.08758 0.09786 0.12970 Eigenvalues --- 0.15123 0.15741 0.15951 0.15961 0.15984 Eigenvalues --- 0.15996 0.16001 0.16004 0.16004 0.16018 Eigenvalues --- 0.16039 0.16138 0.16667 0.17431 0.18178 Eigenvalues --- 0.19456 0.19688 0.21853 0.22017 0.22281 Eigenvalues --- 0.22734 0.23078 0.23339 0.23644 0.23956 Eigenvalues --- 0.24139 0.24632 0.24966 0.25005 0.25041 Eigenvalues --- 0.25316 0.25726 0.25831 0.26416 0.27088 Eigenvalues --- 0.28699 0.29471 0.30126 0.30474 0.32533 Eigenvalues --- 0.33094 0.33808 0.34310 0.34635 0.34720 Eigenvalues --- 0.34836 0.35036 0.35121 0.35269 0.35525 Eigenvalues --- 0.35543 0.35583 0.35602 0.35702 0.35757 Eigenvalues --- 0.35983 0.36076 0.36207 0.36456 0.37334 Eigenvalues --- 0.38673 0.40830 0.42022 0.42745 0.43417 Eigenvalues --- 0.43718 0.44369 0.46002 0.46144 0.46761 Eigenvalues --- 0.47302 0.47383 0.47712 0.47856 0.48440 Eigenvalues --- 0.48753 0.48968 0.51806 0.52023 0.52222 Eigenvalues --- 0.52965 0.54003 0.55818 0.59864 0.63050 Eigenvalues --- 0.66961 0.70176 1.31045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-8.98076632D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.89979080D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 -0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 -0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 0.00000 0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 0.00000 0.00000 -0.00000 -0.00000 2.25997 A6 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 -0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 -0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 -0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.89735 0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 0.00000 0.00000 0.00000 1.91525 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86985 0.00000 0.00000 -0.00000 -0.00000 1.86985 A24 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A25 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A26 1.92793 -0.00000 0.00000 0.00000 0.00000 1.92793 A27 1.94766 0.00000 0.00000 0.00000 0.00000 1.94766 A28 1.93272 -0.00000 0.00000 0.00000 0.00000 1.93272 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90145 -0.00000 0.00000 0.00000 0.00000 1.90145 A32 1.89020 0.00000 0.00000 -0.00000 -0.00000 1.89019 A33 1.92382 0.00000 0.00000 -0.00000 -0.00000 1.92382 A34 1.92587 -0.00000 0.00000 0.00000 0.00000 1.92587 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A37 1.89557 -0.00000 0.00000 -0.00000 -0.00000 1.89557 A38 1.88809 0.00000 0.00000 0.00000 0.00000 1.88809 A39 1.98331 0.00000 0.00000 -0.00000 -0.00000 1.98330 A40 2.14199 0.00000 0.00000 -0.00000 -0.00000 2.14199 A41 2.15752 -0.00000 0.00000 0.00000 0.00000 2.15752 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10941 0.00000 0.00000 -0.00000 -0.00000 2.10941 A44 2.24536 -0.00000 0.00000 0.00000 0.00000 2.24536 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08638 0.00000 0.00000 -0.00000 -0.00000 2.08638 A47 2.20649 -0.00000 0.00000 0.00000 0.00000 2.20649 A48 2.11244 0.00000 0.00000 -0.00000 -0.00000 2.11244 A49 2.09402 -0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07672 0.00000 0.00000 -0.00000 -0.00000 2.07672 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09802 -0.00000 0.00000 0.00000 0.00000 2.09802 A53 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08948 -0.00000 0.00000 0.00000 0.00000 2.08948 A55 2.09928 0.00000 0.00000 -0.00000 -0.00000 2.09928 A56 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A59 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0.00000 2.12217 A78 2.07931 0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A80 2.08142 -0.00000 0.00000 -0.00000 -0.00000 2.08142 A81 2.07799 0.00000 0.00000 -0.00000 -0.00000 2.07799 A82 2.05365 0.00000 0.00000 -0.00000 -0.00000 2.05365 A83 2.15154 -0.00000 0.00000 0.00000 0.00000 2.15154 A84 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D2 3.11345 -0.00000 0.00000 0.00000 0.00000 3.11345 D3 0.00683 0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11453 -0.00000 0.00000 -0.00000 -0.00000 -3.11454 D5 1.27072 0.00000 0.00000 -0.00001 -0.00001 1.27071 D6 -0.83676 -0.00000 0.00000 -0.00001 -0.00001 -0.83676 D7 -2.93556 -0.00000 0.00000 -0.00001 -0.00001 -2.93557 D8 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D9 3.11820 -0.00000 0.00000 0.00000 0.00000 3.11820 D10 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D11 -3.13406 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D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.165768D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978064 7.926391 6.673581 2 9 0 -1.989413 10.819174 2.821714 3 9 0 2.367564 9.376280 -0.054897 4 8 0 1.084478 8.418435 4.469830 5 7 0 1.125882 11.197398 5.089308 6 7 0 2.143109 10.918394 5.935860 7 7 0 2.702449 12.622681 4.566925 8 7 0 -0.492326 7.381534 6.489977 9 7 0 3.769282 4.254765 11.990189 10 6 0 3.060302 11.796343 5.583936 11 6 0 1.480568 12.212776 4.284068 12 6 0 -0.101826 10.427942 5.115861 13 6 0 -0.055094 9.191357 4.179645 14 6 0 -1.351176 8.339223 4.373844 15 6 0 -1.368892 7.117876 3.443957 16 6 0 -1.478317 7.879550 5.803317 17 6 0 -2.193852 7.228671 8.034129 18 6 0 -0.874528 7.012758 7.765485 19 6 0 2.985390 4.722576 11.278683 20 6 0 0.121028 6.429870 8.682280 21 6 0 -0.114503 6.371340 10.060180 22 6 0 0.818176 5.810039 10.914166 23 6 0 2.013896 5.301923 10.397294 24 6 0 2.264466 5.362027 9.023832 25 6 0 1.322537 5.922503 8.178022 26 6 0 0.069752 9.649393 2.729937 27 6 0 1.178916 9.295015 1.966149 28 6 0 1.283331 9.734473 0.658317 29 6 0 0.320489 10.524940 0.057868 30 6 0 -0.791307 10.885727 0.808380 31 6 0 -0.893042 10.445745 2.114687 32 1 0 4.018754 11.847691 6.081347 33 1 0 0.825735 12.618006 3.526314 34 1 0 0.912953 7.973624 5.322933 35 1 0 -2.207706 8.974707 4.140640 36 1 0 -2.744120 7.002873 8.934735 37 1 0 -1.027626 6.782057 10.475274 38 1 0 0.628809 5.770769 11.980409 39 1 0 3.191782 4.967909 8.624703 40 1 0 1.511344 5.963747 7.112585 41 1 0 1.953972 8.677613 2.398856 42 1 0 0.440833 10.847487 -0.969070 43 1 0 -1.579812 11.502666 0.394575 44 1 0 -0.929706 11.081083 4.841292 45 1 0 -0.240080 10.104666 6.146836 46 1 0 -0.486718 6.499200 3.616861 47 1 0 -2.259834 6.513983 3.627443 48 1 0 -1.377212 7.427812 2.397703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917571 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647888 4.234222 4.799681 0.000000 5 N 5.481951 3.871705 5.596525 2.847473 0.000000 6 N 5.976849 5.175469 6.190126 3.085407 1.352495 7 N 7.665596 5.320899 5.657959 4.505879 2.188579 8 N 2.551367 5.245455 7.415751 2.764501 4.375076 9 N 9.342046 12.661554 13.163541 9.005560 10.139520 10 C 7.254358 5.838180 6.175194 4.068829 2.084555 11 C 6.630405 4.015143 5.259191 3.819479 1.343580 12 C 4.117887 2.996524 5.825857 2.421321 1.449150 13 C 4.045195 2.869731 4.882091 1.407210 2.499279 14 C 2.847101 2.994430 5.875224 2.438831 3.849269 15 C 3.697783 3.804187 5.594950 2.960218 5.057033 16 C 1.734587 4.218123 7.165869 2.938793 4.277824 17 C 1.718397 6.332675 9.531583 4.986703 5.953436 18 C 2.540047 6.338189 8.789525 4.083499 5.354883 19 C 8.187440 11.551515 12.267384 7.977050 9.148194 20 C 3.984823 7.620117 9.490338 4.756822 6.053801 21 C 4.699704 8.700225 10.839977 6.072904 7.038392 22 C 6.072310 9.922790 11.637827 6.957306 7.940232 23 C 6.758220 10.190974 11.223803 6.761012 7.982475 24 C 6.291562 9.292050 9.927143 5.610074 7.129404 25 C 4.977356 7.977245 8.988971 4.476274 6.115827 26 C 5.273542 2.370014 3.620750 2.360542 3.013032 27 C 6.427560 3.618475 2.346085 2.654380 3.657320 28 C 7.590260 4.070346 1.346305 4.037219 4.668899 29 C 7.835851 3.614009 2.350033 4.948379 5.139674 30 C 6.923883 2.343800 3.605848 4.797115 4.700968 31 C 5.610524 1.356969 4.059852 3.683378 3.672793 32 H 8.042562 6.912390 6.818196 4.792365 3.126616 33 H 6.810684 3.414281 5.070611 4.312026 2.133346 34 H 4.119040 4.772523 5.744945 0.977272 3.239234 35 H 2.847491 2.277998 6.220682 3.355037 4.117419 36 H 2.453657 7.245879 10.610177 6.049574 6.881734 37 H 4.423412 8.706339 11.364058 6.572981 7.289820 38 H 6.768948 10.780685 12.683515 7.976626 8.785366 39 H 7.115229 9.734308 9.769776 5.797398 7.454763 40 H 4.919296 7.364919 7.984440 3.632059 5.624351 41 H 6.569824 4.507258 2.584588 2.261002 3.778039 42 H 8.867456 4.502993 2.590840 5.991345 6.107019 43 H 7.360080 2.554592 4.506142 5.763560 5.427199 44 H 4.183914 2.295707 6.144185 3.359258 2.073761 45 H 3.538205 3.824543 6.766967 2.722164 2.044085 46 H 4.193712 4.642469 5.468667 2.622914 5.180892 47 H 3.433614 4.388279 6.570021 3.939667 5.961082 48 H 4.592868 3.472162 4.882122 3.366743 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445441 6.432289 0.000000 9 N 9.148951 11.236770 7.628257 0.000000 10 C 1.317531 1.358383 5.738694 9.920591 0.000000 11 C 2.200636 1.319478 5.665620 11.311607 2.087733 12 C 2.439810 3.603077 3.364713 10.017484 3.477164 13 C 3.301370 4.419051 2.967198 10.000019 4.296938 14 C 4.615414 5.900608 2.476452 10.045427 5.733859 15 C 5.743489 6.938282 3.180586 10.374792 6.788617 16 C 4.729362 6.442419 1.300655 8.885592 5.999038 17 C 6.068445 8.067875 2.302816 7.749419 7.380597 18 C 5.263805 7.382193 1.381663 6.857085 6.566941 19 C 8.224559 10.370122 6.488164 1.157399 9.081517 20 C 5.637241 7.870883 2.467399 5.383595 6.858433 21 C 6.540836 8.785803 3.729556 4.825827 7.716658 22 C 7.254948 9.500003 4.874470 3.505100 8.323119 23 C 7.173970 9.384072 5.086556 2.591376 8.151127 24 C 6.357949 8.530706 4.254259 3.505678 7.339391 25 C 5.537107 7.735410 2.876107 4.827062 6.652150 26 C 4.023321 4.375621 4.426853 11.337584 4.658121 27 C 4.395864 4.489826 5.188399 11.515011 4.783788 28 C 5.476618 5.062890 6.534336 12.830373 5.627668 29 C 6.166647 5.514149 7.205116 13.913646 6.297655 30 C 5.907868 5.417564 6.682014 13.776846 6.202422 31 C 4.903363 4.866218 5.356597 12.553527 5.430353 32 H 2.098286 2.150987 6.361083 9.624405 1.081058 33 H 3.229561 2.145914 6.159645 12.257465 3.146780 34 H 3.249713 5.038609 1.920253 8.151125 4.392313 35 H 5.092182 6.131806 3.316642 10.936985 6.147897 36 H 6.943311 8.962428 3.345266 7.701448 8.239934 37 H 6.911522 9.106863 4.065527 5.629609 8.110451 38 H 8.082557 10.305747 5.830638 3.487253 9.117816 39 H 6.613461 8.677589 4.894413 3.488349 7.476033 40 H 5.131504 7.227760 2.532281 5.640029 6.225368 41 H 4.191332 4.563365 4.939784 10.716837 4.592948 42 H 7.112020 6.238065 8.277742 14.915929 7.120662 43 H 6.701295 6.082820 7.437761 14.683431 6.967522 44 H 3.265997 3.955294 4.073835 10.944671 4.121077 45 H 2.527104 4.182702 2.756234 9.189184 3.751153 46 H 5.641190 6.969249 3.005552 9.657311 6.671616 47 H 6.641801 7.926100 3.474310 10.554138 7.748228 48 H 6.090597 6.952396 4.187108 11.338890 6.994831 11 12 13 14 15 11 C 0.000000 12 C 2.526159 0.000000 13 C 3.390890 1.551718 0.000000 14 C 4.799089 2.544448 1.563226 0.000000 15 C 5.897730 3.918834 2.562543 1.535152 0.000000 16 C 5.462597 2.976849 2.526403 1.506936 2.481673 17 C 7.239173 4.809179 4.825294 3.916773 4.665030 18 C 6.686323 4.391020 4.275045 3.672864 4.350982 19 C 10.358196 8.947765 8.922493 8.919795 9.277940 20 C 7.391524 5.362238 5.284936 4.937169 5.489375 21 C 8.368399 6.395505 6.522018 6.142992 6.775339 22 C 9.240779 7.469390 7.586151 7.340210 7.892891 23 C 9.242070 7.658061 7.620208 7.538624 7.942911 24 C 8.367354 6.821662 6.596231 6.599920 6.886167 25 C 7.399688 5.630686 5.345118 5.240329 5.575310 26 C 3.313104 2.515594 1.525464 2.537325 2.998016 27 C 3.738592 3.583923 2.536354 3.621036 3.662674 28 C 4.396244 4.719031 3.806062 4.763664 4.651952 29 C 4.696311 5.076519 4.348397 5.118542 5.091924 30 C 4.359230 4.386267 3.844259 4.417088 4.634282 31 C 3.669147 3.103769 2.557284 3.122677 3.614983 32 H 3.131436 4.463971 5.221956 6.637851 7.638960 33 H 1.080374 2.860665 3.597864 4.874960 5.922381 34 H 4.401345 2.663895 1.930569 2.482078 3.077283 35 H 4.910094 2.738188 2.163838 1.091726 2.153322 36 H 8.162094 5.770322 5.884828 4.952560 5.661548 37 H 8.608994 6.547740 6.810689 6.305308 7.047600 38 H 10.072666 8.327372 8.545177 8.269046 8.869978 39 H 8.617277 7.278173 6.938174 7.076300 7.229262 40 H 6.859433 5.149589 4.633932 4.619265 4.804852 41 H 4.034292 3.830414 2.733403 3.865112 3.816601 42 H 5.526348 6.123469 5.431204 6.168421 6.054743 43 H 4.999834 5.062609 4.689741 5.088637 5.345054 44 H 2.720413 1.089663 2.184900 2.813173 4.225214 45 H 3.297676 1.089281 2.176739 2.737668 4.183382 46 H 6.079501 4.222577 2.784014 2.169330 1.091277 47 H 6.848212 4.710781 3.511999 2.171237 1.091848 48 H 5.883975 4.244499 2.834326 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737623 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473568 4.226196 0.000000 21 C 4.717581 3.027143 2.500937 3.716518 1.399110 22 C 5.973068 4.402210 3.771734 2.451992 2.418992 23 C 6.320154 5.196350 4.265721 1.433977 2.792219 24 C 5.542387 4.933606 3.763194 2.452139 2.418940 25 C 4.161014 3.753901 2.487154 3.717392 1.398328 26 C 3.869694 6.254459 5.761966 10.288613 6.767448 27 C 4.877324 7.243322 6.561830 10.530614 7.377981 28 C 6.126865 8.530677 7.910494 11.866267 8.755303 29 C 6.576015 8.989329 8.553995 12.910299 9.549339 30 C 5.870134 8.219041 7.962921 12.723015 9.093147 31 C 4.531434 6.861593 6.611902 11.479361 7.764591 32 H 6.785369 7.984058 7.082168 8.879606 7.163094 33 H 5.739892 7.647433 7.230509 11.273915 8.085396 34 H 2.440859 4.190200 3.175596 7.094736 3.780944 35 H 2.120347 4.267093 4.331986 9.797986 5.703130 36 H 3.489498 1.079292 2.205135 6.597055 2.932770 37 H 4.820249 2.742032 2.723899 4.581619 2.158303 38 H 6.858819 5.066165 4.644152 2.672939 3.401457 39 H 6.184472 5.870679 4.631904 2.673275 3.401496 40 H 3.784515 4.022158 2.686836 4.590174 2.148067 41 H 4.899783 7.145641 6.290696 9.775350 6.920510 42 H 7.639177 10.054600 9.629526 13.928272 10.619142 43 H 6.510896 8.775355 8.659504 13.611558 9.864693 44 H 3.387666 5.160751 5.010510 9.858935 6.122990 45 H 2.569509 3.956064 3.547173 8.105949 4.479174 46 H 2.769337 4.791523 4.198240 8.597410 5.102219 47 H 2.685139 4.464752 4.392179 9.447909 5.588108 48 H 3.436931 5.698759 5.407221 10.257798 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398244 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031940 9.070965 9.025994 7.925364 6.718692 27 C 8.702537 9.609485 9.366225 8.152159 7.069783 28 C 10.082640 10.990905 10.725153 9.490139 8.430813 29 C 10.839182 11.846400 11.706890 10.527261 9.387408 30 C 10.316664 11.422782 11.445318 10.360630 9.133102 31 C 8.963134 10.092020 10.174025 9.140587 7.882420 32 H 7.931289 8.369772 8.092832 7.334819 6.839114 33 H 9.088250 10.046334 10.106788 9.216391 8.167922 34 H 5.105340 5.995996 5.839452 4.726910 3.539264 35 H 6.797056 8.065466 8.393866 7.543032 6.170819 36 H 2.929223 4.246287 5.260326 5.271266 4.275221 37 H 1.083876 2.131767 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155119 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263981 9.056684 8.681813 7.414838 6.433358 42 H 11.915899 12.912381 12.744491 11.544435 10.426033 43 H 11.040904 12.199105 12.305216 11.267208 10.007192 44 H 7.076936 8.229143 8.540061 7.771999 6.543493 45 H 5.409968 6.503165 6.798025 6.086253 4.904893 46 H 6.455328 7.445023 7.325355 6.172318 4.940666 47 H 6.782544 7.941412 8.097206 7.135636 5.821598 48 H 7.837355 8.942431 8.944970 7.838040 6.554898 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626641 5.613883 6.430978 7.190907 7.201822 33 H 3.165184 3.687969 4.092623 4.082440 3.605937 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762626 4.037353 4.989104 5.046188 4.094159 36 H 7.308999 8.318973 9.601099 10.029733 9.215621 37 H 8.331634 9.142702 10.508565 11.151186 10.504513 38 H 10.046269 10.630537 12.013705 12.839166 12.369064 39 H 8.149334 8.192180 9.477638 10.607336 10.582082 40 H 5.905064 6.139516 7.478498 8.484789 8.322925 41 H 2.145753 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144059 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739794 3.987828 4.920180 4.975281 4.040012 45 H 3.460993 4.488566 5.708036 6.129144 5.423377 46 H 3.319640 3.649078 4.727901 5.433654 5.217466 47 H 4.007903 4.724303 5.633941 5.957156 5.405167 48 H 2.671985 3.194758 3.927421 4.236651 3.850507 31 32 33 34 35 31 C 0.000000 32 H 6.467271 0.000000 33 H 3.108955 4.161364 0.000000 34 H 4.434619 5.022907 4.980535 0.000000 35 H 2.827858 7.126653 4.780459 3.484034 0.000000 36 H 7.860847 8.794916 8.574648 5.230837 5.211450 37 H 9.129082 8.392449 9.261819 5.633143 6.806459 38 H 11.022881 9.122480 10.880953 7.018212 8.931574 39 H 9.437838 7.381324 9.492931 5.012890 8.081814 40 H 7.130803 6.478530 7.590162 2.756906 5.632909 41 H 3.363411 5.279532 4.250974 3.182695 4.521243 42 H 3.383811 7.969336 4.846790 6.933346 6.052372 43 H 2.132492 7.987638 4.103466 6.554138 4.562656 44 H 2.799888 5.158748 2.678222 3.644677 2.561448 45 H 4.098893 4.602184 3.784174 2.559227 3.028726 46 H 4.242268 7.414805 6.258635 2.653994 3.060110 47 H 4.428917 8.595973 6.840326 3.882243 2.514209 48 H 3.069599 7.888030 5.750204 3.754961 2.473951 36 37 38 39 40 36 H 0.000000 37 H 2.316974 0.000000 38 H 4.708594 2.455995 0.000000 39 H 6.282685 4.951682 4.298160 0.000000 40 H 4.744364 4.292282 4.950942 2.470236 0.000000 41 H 8.221590 8.815418 10.100097 7.352227 5.457126 42 H 11.091003 12.233443 13.910334 11.583507 9.503160 43 H 9.723070 11.144934 13.113512 11.541497 9.239400 44 H 6.056415 7.087522 9.033017 8.286842 6.107751 45 H 4.864536 5.513196 7.319030 6.656108 4.598626 46 H 5.799081 6.885523 8.469000 6.399586 4.061902 47 H 5.351719 6.962973 8.869536 7.555334 5.164374 48 H 6.691921 8.110880 9.929661 8.105699 5.719908 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478589 5.974383 4.513720 0.000000 45 H 4.571401 7.186901 6.069415 1.770147 0.000000 46 H 3.490844 6.387387 6.050839 4.763310 4.411461 47 H 4.893555 6.870283 5.983379 4.909284 4.829053 48 H 3.557920 5.131727 4.545107 4.417892 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299188 0.0724518 0.0654870 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4535050375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000007 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2788 367. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000152 0.000000741 0.000000158 2 9 0.000000416 0.000001057 0.000000602 3 9 -0.000000348 0.000000413 -0.000000084 4 8 -0.000000237 -0.000000072 -0.000000026 5 7 0.000000891 0.000000010 0.000000133 6 7 0.000000671 -0.000000394 0.000000370 7 7 0.000000927 -0.000000347 0.000000436 8 7 -0.000000103 -0.000000052 0.000000117 9 7 -0.000000478 -0.000002101 -0.000001115 10 6 0.000000911 -0.000001163 0.000000375 11 6 0.000000969 -0.000000007 0.000000552 12 6 0.000000218 -0.000000222 0.000000451 13 6 0.000000227 0.000000605 -0.000000077 14 6 -0.000000332 0.000000254 0.000000286 15 6 -0.000000406 0.000000973 -0.000000063 16 6 -0.000000396 0.000000774 -0.000000085 17 6 -0.000000136 0.000000271 -0.000000015 18 6 -0.000000093 -0.000000090 -0.000000222 19 6 -0.000000434 -0.000001753 -0.000000956 20 6 -0.000000172 -0.000000530 -0.000000247 21 6 -0.000000070 -0.000000647 -0.000000448 22 6 0.000000056 -0.000001176 -0.000000567 23 6 -0.000000505 -0.000001261 -0.000000782 24 6 -0.000000459 -0.000001191 -0.000000637 25 6 -0.000000482 -0.000000779 -0.000000521 26 6 -0.000000135 0.000000537 0.000000266 27 6 -0.000000190 0.000000445 0.000000040 28 6 -0.000000102 0.000000524 0.000000261 29 6 -0.000000092 0.000000980 0.000000293 30 6 0.000000157 0.000001137 0.000000529 31 6 0.000000216 0.000000925 0.000000684 32 1 0.000000989 -0.000001068 0.000000155 33 1 0.000000892 0.000000140 0.000000671 34 1 -0.000000142 -0.000000151 -0.000000142 35 1 -0.000000042 0.000000943 0.000000331 36 1 -0.000000023 0.000000217 0.000000050 37 1 0.000000043 -0.000000482 -0.000000167 38 1 -0.000000033 -0.000001212 -0.000000536 39 1 -0.000000689 -0.000001370 -0.000000917 40 1 -0.000000577 -0.000000619 -0.000000601 41 1 -0.000000272 0.000000096 -0.000000200 42 1 -0.000000068 0.000001110 0.000000385 43 1 0.000000292 0.000001413 0.000000688 44 1 0.000000660 0.000000500 0.000000541 45 1 0.000000578 0.000000077 0.000000391 46 1 -0.000000816 0.000000527 -0.000000299 47 1 -0.000000791 0.000000998 -0.000000085 48 1 -0.000000645 0.000001022 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002101 RMS 0.000000622 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 0.000000068 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 98 156 DE= 1.91D-11 DEPred=-3.17D-11 R=-6.03D-01 Trust test=-6.03D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00274 0.00317 0.00450 0.00558 0.00630 Eigenvalues --- 0.00886 0.01060 0.01337 0.01629 0.01674 Eigenvalues --- 0.01846 0.01975 0.02125 0.02137 0.02165 Eigenvalues --- 0.02178 0.02193 0.02223 0.02232 0.02238 Eigenvalues --- 0.02244 0.02253 0.02265 0.02275 0.02287 Eigenvalues --- 0.02298 0.02312 0.02326 0.02387 0.02524 Eigenvalues --- 0.02552 0.03046 0.03297 0.03590 0.04411 Eigenvalues --- 0.04826 0.05131 0.05292 0.05532 0.05585 Eigenvalues --- 0.05758 0.05995 0.06740 0.07064 0.07434 Eigenvalues --- 0.08474 0.08538 0.08778 0.09790 0.12967 Eigenvalues --- 0.15123 0.15738 0.15949 0.15961 0.15984 Eigenvalues --- 0.15996 0.16001 0.16004 0.16004 0.16018 Eigenvalues --- 0.16039 0.16135 0.16663 0.17428 0.18187 Eigenvalues --- 0.19469 0.19669 0.21854 0.22016 0.22274 Eigenvalues --- 0.22688 0.23062 0.23327 0.23643 0.23965 Eigenvalues --- 0.24147 0.24628 0.24966 0.25006 0.25043 Eigenvalues --- 0.25319 0.25719 0.25830 0.26452 0.27076 Eigenvalues --- 0.28678 0.29469 0.30123 0.30465 0.32546 Eigenvalues --- 0.33094 0.33806 0.34309 0.34635 0.34720 Eigenvalues --- 0.34836 0.35038 0.35128 0.35269 0.35525 Eigenvalues --- 0.35543 0.35582 0.35602 0.35702 0.35757 Eigenvalues --- 0.35983 0.36076 0.36205 0.36458 0.37346 Eigenvalues --- 0.38703 0.40835 0.42022 0.42745 0.43403 Eigenvalues --- 0.43703 0.44386 0.46000 0.46144 0.46762 Eigenvalues --- 0.47302 0.47384 0.47706 0.47858 0.48438 Eigenvalues --- 0.48749 0.48969 0.51819 0.52024 0.52223 Eigenvalues --- 0.52962 0.53981 0.55825 0.59881 0.63140 Eigenvalues --- 0.66974 0.70431 1.31065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-8.50174544D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74285687D-03 Quartic linear search produced a step of -0.73332. Iteration 1 RMS(Cart)= 0.00002113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 0.00000 -0.00000 3.27789 R2 3.24730 0.00000 -0.00000 0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 0.00000 -0.00000 2.56430 R4 2.54415 0.00000 -0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 -0.00000 0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 -0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 -0.00000 0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 0.00000 -0.00000 0.00000 -0.00000 2.18717 R16 2.04290 -0.00000 -0.00000 0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 -0.00000 0.00000 2.78464 R32 2.70982 -0.00000 0.00000 -0.00000 0.00000 2.70982 R33 2.64393 -0.00000 -0.00000 0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 -0.00000 0.00000 -0.00000 2.64246 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 -0.00000 0.00000 2.04823 R37 2.64230 -0.00000 -0.00000 0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 0.00000 2.64075 R40 2.61627 0.00000 0.00000 -0.00000 0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 -0.00000 0.00000 2.63154 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 0.00000 0.00000 -0.00000 0.00000 1.56249 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.369821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978054 7.926414 6.673587 2 9 0 -1.989417 10.819168 2.821713 3 9 0 2.367566 9.376289 -0.054897 4 8 0 1.084484 8.418444 4.469833 5 7 0 1.125873 11.197408 5.089307 6 7 0 2.143097 10.918414 5.935863 7 7 0 2.702433 12.622697 4.566922 8 7 0 -0.492322 7.381529 6.489977 9 7 0 3.769269 4.254733 11.990184 10 6 0 3.060287 11.796365 5.583938 11 6 0 1.480555 12.212784 4.284063 12 6 0 -0.101832 10.427944 5.115860 13 6 0 -0.055092 9.191359 4.179645 14 6 0 -1.351169 8.339217 4.373842 15 6 0 -1.368870 7.117864 3.443963 16 6 0 -1.478312 7.879553 5.803318 17 6 0 -2.193845 7.228691 8.034134 18 6 0 -0.874523 7.012764 7.765486 19 6 0 2.985381 4.722551 11.278680 20 6 0 0.121029 6.429869 8.682281 21 6 0 -0.114489 6.371363 10.060184 22 6 0 0.818186 5.810055 10.914169 23 6 0 2.013890 5.301906 10.397292 24 6 0 2.264447 5.361986 9.023826 25 6 0 1.322522 5.922470 8.178018 26 6 0 0.069753 9.649396 2.729936 27 6 0 1.178919 9.295022 1.966149 28 6 0 1.283332 9.734479 0.658317 29 6 0 0.320486 10.524941 0.057867 30 6 0 -0.791311 10.885724 0.808379 31 6 0 -0.893044 10.445743 2.114686 32 1 0 4.018738 11.847721 6.081352 33 1 0 0.825722 12.618006 3.526305 34 1 0 0.912958 7.973627 5.322932 35 1 0 -2.207702 8.974692 4.140630 36 1 0 -2.744112 7.002902 8.934744 37 1 0 -1.027600 6.782106 10.475281 38 1 0 0.628829 5.770804 11.980414 39 1 0 3.191751 4.967842 8.624694 40 1 0 1.511319 5.963695 7.112578 41 1 0 1.953977 8.677623 2.398856 42 1 0 0.440829 10.847487 -0.969072 43 1 0 -1.579818 11.502659 0.394573 44 1 0 -0.929716 11.081080 4.841293 45 1 0 -0.240081 10.104667 6.146836 46 1 0 -0.486703 6.499184 3.616890 47 1 0 -2.259819 6.513978 3.627432 48 1 0 -1.377164 7.427795 2.397707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917557 0.000000 3 F 8.714946 5.416648 0.000000 4 O 4.647886 4.234222 4.799682 0.000000 5 N 5.481930 3.871702 5.596526 2.847472 0.000000 6 N 5.976830 5.175467 6.190133 3.085410 1.352495 7 N 7.665575 5.320895 5.657959 4.505877 2.188579 8 N 2.551367 5.245456 7.415753 2.764506 4.375083 9 N 9.342046 12.661561 13.163551 9.005568 10.139545 10 C 7.254338 5.838177 6.175199 4.068830 2.084555 11 C 6.630384 4.015139 5.259189 3.819476 1.343580 12 C 4.117866 2.996522 5.825859 2.421319 1.449150 13 C 4.045187 2.869730 4.882091 1.407210 2.499278 14 C 2.847101 2.994432 5.875222 2.438831 3.849270 15 C 3.697796 3.804197 5.594949 2.960213 5.057032 16 C 1.734587 4.218120 7.165868 2.938794 4.277821 17 C 1.718397 6.332665 9.531583 4.986702 5.953423 18 C 2.540047 6.338185 8.789527 4.083501 5.354882 19 C 8.187440 11.551521 12.267393 7.977057 9.148217 20 C 3.984823 7.620117 9.490343 4.756827 6.053809 21 C 4.699705 8.700217 10.839974 6.072899 7.038382 22 C 6.072310 9.922787 11.637827 6.957304 7.940230 23 C 6.758219 10.190978 11.223811 6.761019 7.982494 24 C 6.291561 9.292061 9.927158 5.610090 7.129442 25 C 4.977355 7.977255 8.988986 4.476292 6.115863 26 C 5.273535 2.370014 3.620750 2.360543 3.013032 27 C 6.427556 3.618475 2.346085 2.654381 3.657321 28 C 7.590256 4.070346 1.346305 4.037219 4.668900 29 C 7.835844 3.614009 2.350033 4.948380 5.139674 30 C 6.923873 2.343800 3.605848 4.797116 4.700966 31 C 5.610513 1.356969 4.059853 3.683378 3.672791 32 H 8.042543 6.912387 6.818203 4.792367 3.126616 33 H 6.810663 3.414276 5.070603 4.312021 2.133346 34 H 4.119038 4.772523 5.744944 0.977272 3.239240 35 H 2.847490 2.277999 6.220675 3.355038 4.117423 36 H 2.453657 7.245868 10.610177 6.049573 6.881718 37 H 4.423414 8.706323 11.364048 6.572968 7.289791 38 H 6.768949 10.780677 12.683510 7.976619 8.785354 39 H 7.115227 9.734326 9.769799 5.797422 7.454817 40 H 4.919293 7.364936 7.984463 3.632091 5.624406 41 H 6.569822 4.507258 2.584588 2.261003 3.778042 42 H 8.867449 4.502993 2.590840 5.991345 6.107019 43 H 7.360069 2.554592 4.506142 5.763561 5.427197 44 H 4.183887 2.295707 6.144189 3.359258 2.073762 45 H 3.538184 3.824543 6.766968 2.722161 2.044084 46 H 4.193710 4.642490 5.468693 2.622918 5.180899 47 H 3.433642 4.388275 6.570013 3.939670 5.961082 48 H 4.592888 3.472181 4.882100 3.366720 5.264968 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445450 6.432296 0.000000 9 N 9.148982 11.236805 7.628257 0.000000 10 C 1.317531 1.358383 5.738703 9.920628 0.000000 11 C 2.200636 1.319478 5.665626 11.311635 2.087733 12 C 2.439810 3.603078 3.364717 10.017499 3.477164 13 C 3.301372 4.419050 2.967202 10.000027 4.296938 14 C 4.615416 5.900608 2.476451 10.045425 5.733860 15 C 5.743488 6.938279 3.180575 10.374772 6.788615 16 C 4.729360 6.442415 1.300655 8.885592 5.999035 17 C 6.068432 8.067862 2.302816 7.749419 7.380584 18 C 5.263806 7.382193 1.381663 6.857085 6.566942 19 C 8.224588 10.370152 6.488163 1.157399 9.081550 20 C 5.637252 7.870893 2.467399 5.383595 6.858444 21 C 6.540825 8.785793 3.729554 4.825827 7.716646 22 C 7.254946 9.500001 4.874468 3.505100 8.323118 23 C 7.173994 9.384097 5.086555 2.591377 8.151154 24 C 6.357997 8.530753 4.254260 3.505678 7.339443 25 C 5.537153 7.735452 2.876108 4.827062 6.652197 26 C 4.023324 4.375619 4.426855 11.337592 4.658122 27 C 4.395870 4.489825 5.188402 11.515021 4.783791 28 C 5.476623 5.062889 6.534338 12.830382 5.627671 29 C 6.166650 5.514147 7.205118 13.913655 6.297657 30 C 5.907869 5.417561 6.682015 13.776854 6.202422 31 C 4.903363 4.866214 5.356599 12.553535 5.430351 32 H 2.098286 2.150987 6.361093 9.624448 1.081058 33 H 3.229561 2.145914 6.159649 12.257490 3.146780 34 H 3.249722 5.038613 1.920257 8.151131 4.392320 35 H 5.092188 6.131810 3.316644 10.936988 6.147901 36 H 6.943294 8.962411 3.345266 7.701447 8.239917 37 H 6.911489 9.106830 4.065524 5.629609 8.110416 38 H 8.082542 10.305733 5.830636 3.487253 9.117800 39 H 6.613531 8.677658 4.894415 3.488349 7.476109 40 H 5.131572 7.227822 2.532284 5.640030 6.225438 41 H 4.191340 4.563365 4.939788 10.716847 4.592953 42 H 7.112023 6.238064 8.277743 14.915939 7.120664 43 H 6.701295 6.082817 7.437762 14.683439 6.967521 44 H 3.265996 3.955296 4.073836 10.944684 4.121077 45 H 2.527100 4.182702 2.756238 9.189196 3.751150 46 H 5.641195 6.969258 3.005527 9.657273 6.671622 47 H 6.641806 7.926098 3.474313 10.554133 7.748230 48 H 6.090584 6.952382 4.187094 11.338859 6.994816 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390888 1.551717 0.000000 14 C 4.799088 2.544448 1.563226 0.000000 15 C 5.897728 3.918833 2.562542 1.535152 0.000000 16 C 5.462593 2.976843 2.526402 1.506936 2.481673 17 C 7.239160 4.809165 4.825290 3.916773 4.665034 18 C 6.686322 4.391017 4.275044 3.672862 4.350976 19 C 10.358221 8.947779 8.922501 8.919793 9.277921 20 C 7.391532 5.362242 5.284939 4.937167 5.489364 21 C 8.368389 6.395495 6.522013 6.142989 6.775332 22 C 9.240778 7.469386 7.586149 7.340207 7.892880 23 C 9.242091 7.658072 7.620214 7.538622 7.942893 24 C 8.367393 6.821687 6.596246 6.599919 6.886144 25 C 7.399724 5.630710 5.345133 5.240329 5.575288 26 C 3.313100 2.515594 1.525463 2.537324 2.998019 27 C 3.738589 3.583924 2.536354 3.621035 3.662673 28 C 4.396240 4.719032 3.806062 4.763663 4.651953 29 C 4.696308 5.076520 4.348396 5.118541 5.091929 30 C 4.359225 4.386267 3.844259 4.417088 4.634290 31 C 3.669142 3.103768 2.557283 3.122678 3.614991 32 H 3.131435 4.463971 5.221957 6.637853 7.638958 33 H 1.080374 2.860666 3.597860 4.874958 5.922379 34 H 4.401348 2.663898 1.930569 2.482075 3.077270 35 H 4.910097 2.738194 2.163839 1.091726 2.153322 36 H 8.162078 5.770306 5.884823 4.952560 5.661553 37 H 8.608965 6.547716 6.810676 6.305303 7.047598 38 H 10.072654 8.327360 8.545171 8.269043 8.869970 39 H 8.617334 7.278209 6.938195 7.076301 7.229235 40 H 6.859486 5.149627 4.633957 4.619265 4.804824 41 H 4.034290 3.830416 2.733403 3.865110 3.816596 42 H 5.526345 6.123470 5.431204 6.168420 6.054748 43 H 4.999830 5.062609 4.689741 5.088638 5.345064 44 H 2.720417 1.089663 2.184900 2.813174 4.225218 45 H 3.297677 1.089281 2.176739 2.737670 4.183381 46 H 6.079510 4.222582 2.784024 2.169331 1.091277 47 H 6.848208 4.710782 3.511999 2.171237 1.091848 48 H 5.883963 4.244494 2.834314 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933604 3.763194 2.452139 2.418940 25 C 4.161015 3.753899 2.487154 3.717392 1.398328 26 C 3.869693 6.254455 5.761966 10.288620 6.767451 27 C 4.877324 7.243321 6.561832 10.530623 7.377985 28 C 6.126864 8.530675 7.910495 11.866276 8.755307 29 C 6.576014 8.989325 8.553995 12.910307 9.549341 30 C 5.870132 8.219035 7.962919 12.723022 9.093148 31 C 4.531432 6.861587 6.611901 11.479368 7.764592 32 H 6.785368 7.984046 7.082169 8.879645 7.163106 33 H 5.739887 7.647420 7.230507 11.273937 8.085402 34 H 2.440859 4.190200 3.175598 7.094742 3.780948 35 H 2.120347 4.267094 4.331987 9.797988 5.703132 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820246 2.742036 2.723899 4.581619 2.158303 38 H 6.858818 5.066167 4.644152 2.672939 3.401457 39 H 6.184473 5.870677 4.631904 2.673275 3.401496 40 H 3.784516 4.022154 2.686835 4.590174 2.148067 41 H 4.899784 7.145641 6.290699 9.775359 6.920515 42 H 7.639175 10.054596 9.629525 13.928281 10.619145 43 H 6.510893 8.775348 8.659502 13.611565 9.864695 44 H 3.387658 5.160732 5.010503 9.858946 6.122991 45 H 2.569505 3.956049 3.547169 8.105960 4.479177 46 H 2.769327 4.791509 4.198217 8.597373 5.102189 47 H 2.685149 4.464773 4.392189 9.447906 5.588113 48 H 3.436932 5.698765 5.407214 10.257769 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031935 9.070962 9.026000 7.925378 6.718706 27 C 8.702533 9.609484 9.366233 8.152174 7.069798 28 C 10.082637 10.990904 10.725160 9.490154 8.430828 29 C 10.839177 11.846398 11.706896 10.527275 9.387421 30 C 10.316658 11.422779 11.445323 10.360643 9.133114 31 C 8.963128 10.092017 10.174030 9.140599 7.882432 32 H 7.931278 8.369771 8.092864 7.334879 6.839166 33 H 9.088241 10.046332 10.106806 9.216425 8.167953 34 H 5.105336 5.995995 5.839458 4.726924 3.539281 35 H 6.797057 8.065467 8.393868 7.543035 6.170823 36 H 2.929227 4.246289 5.260325 5.271262 4.275217 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263978 9.056683 8.681821 7.414854 6.433375 42 H 11.915895 12.912379 12.744497 11.544449 10.426046 43 H 11.040898 12.199102 12.305221 11.267221 10.007203 44 H 7.076923 8.229136 8.540069 7.772020 6.543513 45 H 5.409956 6.503160 6.798034 6.086276 4.904916 46 H 6.455302 7.444993 7.325319 6.172278 4.940626 47 H 6.782557 7.941421 8.097204 7.135625 5.821588 48 H 7.837344 8.942414 8.944944 7.838007 6.554869 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626642 5.613888 6.430983 7.190910 7.201823 33 H 3.165176 3.687961 4.092614 4.082431 3.605928 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762623 4.037348 4.989098 5.046183 4.094155 36 H 7.308995 8.318972 9.601097 10.029729 9.215614 37 H 8.331621 9.142691 10.508554 11.151173 10.504500 38 H 10.046262 10.630532 12.013700 12.839160 12.369057 39 H 8.149355 8.192203 9.477661 10.607358 10.582102 40 H 5.905087 6.139540 7.478521 8.484810 8.322944 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739796 3.987831 4.920184 4.975285 4.040014 45 H 3.460993 4.488566 5.708036 6.129144 5.423378 46 H 3.319663 3.649102 4.727929 5.433684 5.217495 47 H 4.007899 4.724297 5.633932 5.957147 5.405159 48 H 2.671976 3.194736 3.927405 4.236647 3.850514 31 32 33 34 35 31 C 0.000000 32 H 6.467270 0.000000 33 H 3.108947 4.161364 0.000000 34 H 4.434619 5.022915 4.980535 0.000000 35 H 2.827855 7.126658 4.780460 3.484034 0.000000 36 H 7.860839 8.794899 8.574632 5.230837 5.211451 37 H 9.129068 8.392413 9.261793 5.633134 6.806459 38 H 11.022874 9.122463 10.880942 7.018207 8.931575 39 H 9.437858 7.381411 9.492980 5.012911 8.081818 40 H 7.130823 6.478606 7.590207 2.756936 5.632912 41 H 3.363411 5.279539 4.250967 3.182695 4.521239 42 H 3.383811 7.969339 4.846781 6.933346 6.052366 43 H 2.132492 7.987638 4.103459 6.554138 4.562653 44 H 2.799890 5.158748 2.678227 3.644679 2.561454 45 H 4.098894 4.602181 3.784177 2.559228 3.028736 46 H 4.242294 7.414811 6.258646 2.653981 3.060111 47 H 4.428911 8.595977 6.840318 3.882243 2.514200 48 H 3.069607 7.888013 5.750194 3.754935 2.473958 36 37 38 39 40 36 H 0.000000 37 H 2.316985 0.000000 38 H 4.708599 2.455996 0.000000 39 H 6.282680 4.951682 4.298160 0.000000 40 H 4.744358 4.292282 4.950942 2.470237 0.000000 41 H 8.221591 8.815408 10.100092 7.352252 5.457153 42 H 11.090998 12.233430 13.910328 11.583529 9.503180 43 H 9.723061 11.144920 13.113505 11.541517 9.239418 44 H 6.056394 7.087494 9.033003 8.286874 6.107783 45 H 4.864519 5.513169 7.319017 6.656142 4.598663 46 H 5.799069 6.885503 8.468972 6.399542 4.061856 47 H 5.351742 6.962995 8.869549 7.555315 5.164353 48 H 6.691931 8.110877 9.929648 8.105660 5.719872 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478592 5.974387 4.513722 0.000000 45 H 4.571400 7.186902 6.069416 1.770147 0.000000 46 H 3.490863 6.387417 6.050867 4.763317 4.411457 47 H 4.893551 6.870273 5.983371 4.909282 4.829057 48 H 3.557889 5.131724 4.545122 4.417897 4.744952 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299192 0.0724516 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4533993030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40162.chk" B after Tr= -0.000013 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1450. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2838 2415. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3098 757. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000023 0.000000611 0.000000188 2 9 0.000000372 0.000001087 0.000000633 3 9 -0.000000363 0.000000412 -0.000000067 4 8 -0.000000162 -0.000000118 -0.000000054 5 7 0.000000779 -0.000000091 0.000000360 6 7 0.000000653 -0.000000550 0.000000165 7 7 0.000001026 -0.000000426 0.000000481 8 7 -0.000000173 0.000000082 -0.000000053 9 7 -0.000000471 -0.000002086 -0.000001117 10 6 0.000000945 -0.000000886 0.000000324 11 6 0.000000845 -0.000000135 0.000000565 12 6 0.000000449 0.000000099 0.000000409 13 6 0.000000103 0.000000371 0.000000150 14 6 -0.000000163 0.000000558 0.000000145 15 6 -0.000000600 0.000000859 -0.000000035 16 6 -0.000000285 0.000000455 0.000000045 17 6 -0.000000097 0.000000318 0.000000061 18 6 -0.000000136 -0.000000102 -0.000000236 19 6 -0.000000459 -0.000001741 -0.000000981 20 6 -0.000000204 -0.000000507 -0.000000306 21 6 -0.000000138 -0.000000777 -0.000000355 22 6 -0.000000072 -0.000001127 -0.000000558 23 6 -0.000000380 -0.000001316 -0.000000753 24 6 -0.000000481 -0.000001164 -0.000000683 25 6 -0.000000386 -0.000000667 -0.000000550 26 6 -0.000000005 0.000000535 0.000000262 27 6 -0.000000149 0.000000396 0.000000039 28 6 -0.000000155 0.000000578 0.000000144 29 6 -0.000000041 0.000000959 0.000000333 30 6 0.000000164 0.000001133 0.000000538 31 6 0.000000146 0.000000938 0.000000524 32 1 0.000000992 -0.000001103 0.000000185 33 1 0.000000911 0.000000203 0.000000661 34 1 -0.000000137 -0.000000089 -0.000000144 35 1 0.000000028 0.000001028 0.000000355 36 1 -0.000000040 0.000000225 0.000000055 37 1 0.000000039 -0.000000518 -0.000000166 38 1 -0.000000059 -0.000001234 -0.000000524 39 1 -0.000000649 -0.000001332 -0.000000928 40 1 -0.000000543 -0.000000618 -0.000000585 41 1 -0.000000280 0.000000095 -0.000000159 42 1 -0.000000054 0.000001109 0.000000401 43 1 0.000000285 0.000001422 0.000000721 44 1 0.000000643 0.000000462 0.000000536 45 1 0.000000500 0.000000075 0.000000348 46 1 -0.000000742 0.000000583 -0.000000368 47 1 -0.000000731 0.000000988 -0.000000002 48 1 -0.000000705 0.000001007 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000034 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 98 157 DE= -6.82D-11 DEPred=-1.37D-11 R= 4.98D+00 Trust test= 4.98D+00 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00289 0.00330 0.00453 0.00560 0.00738 Eigenvalues --- 0.00889 0.01068 0.01337 0.01649 0.01677 Eigenvalues --- 0.01847 0.01975 0.02125 0.02137 0.02167 Eigenvalues --- 0.02178 0.02194 0.02223 0.02232 0.02238 Eigenvalues --- 0.02244 0.02253 0.02265 0.02275 0.02287 Eigenvalues --- 0.02297 0.02313 0.02334 0.02399 0.02525 Eigenvalues --- 0.02561 0.03028 0.03295 0.03589 0.04424 Eigenvalues --- 0.04827 0.05162 0.05288 0.05531 0.05586 Eigenvalues --- 0.05758 0.06011 0.06740 0.07061 0.07507 Eigenvalues --- 0.08472 0.08538 0.08763 0.09786 0.12969 Eigenvalues --- 0.15123 0.15737 0.15952 0.15962 0.15984 Eigenvalues --- 0.15995 0.16001 0.16004 0.16004 0.16018 Eigenvalues --- 0.16039 0.16137 0.16670 0.17432 0.18184 Eigenvalues --- 0.19459 0.19692 0.21859 0.22016 0.22293 Eigenvalues --- 0.22739 0.23077 0.23335 0.23643 0.23965 Eigenvalues --- 0.24145 0.24630 0.24966 0.25006 0.25042 Eigenvalues --- 0.25318 0.25739 0.25831 0.26434 0.27093 Eigenvalues --- 0.28702 0.29472 0.30128 0.30471 0.32531 Eigenvalues --- 0.33094 0.33809 0.34312 0.34635 0.34720 Eigenvalues --- 0.34836 0.35039 0.35121 0.35270 0.35525 Eigenvalues --- 0.35543 0.35582 0.35602 0.35701 0.35758 Eigenvalues --- 0.35983 0.36076 0.36207 0.36458 0.37337 Eigenvalues --- 0.38679 0.40832 0.42025 0.42745 0.43406 Eigenvalues --- 0.43708 0.44374 0.46001 0.46144 0.46762 Eigenvalues --- 0.47301 0.47384 0.47708 0.47858 0.48438 Eigenvalues --- 0.48749 0.48969 0.51813 0.52028 0.52222 Eigenvalues --- 0.52963 0.53992 0.55819 0.59868 0.63069 Eigenvalues --- 0.66965 0.70035 1.31052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-3.20577440D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88524620D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 -0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 -0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 -0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 -0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 -0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 -0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 0.00000 0.00000 -0.00000 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0.00000 -3.14060 D30 0.92682 0.00000 0.00000 -0.00000 -0.00000 0.92682 D31 3.04193 -0.00000 0.00000 -0.00000 -0.00000 3.04193 D32 -1.12267 -0.00000 0.00000 -0.00000 -0.00000 -1.12267 D33 3.05262 -0.00000 0.00000 -0.00000 -0.00000 3.05261 D34 -1.11545 -0.00000 0.00000 -0.00000 -0.00000 -1.11545 D35 1.00313 -0.00000 0.00000 -0.00000 -0.00000 1.00313 D36 -1.14027 0.00000 0.00000 -0.00000 -0.00000 -1.14027 D37 0.97485 -0.00000 0.00000 -0.00000 -0.00000 0.97484 D38 3.09343 0.00000 0.00000 -0.00000 -0.00000 3.09342 D39 -1.05502 -0.00000 0.00000 -0.00001 -0.00001 -1.05503 D40 1.07486 -0.00000 0.00000 -0.00001 -0.00001 1.07485 D41 3.14029 -0.00000 0.00000 -0.00001 -0.00001 3.14028 D42 3.11866 -0.00000 0.00000 -0.00001 -0.00001 3.11865 D43 -1.03465 -0.00000 0.00000 -0.00001 -0.00001 -1.03466 D44 1.03079 -0.00000 0.00000 -0.00001 -0.00001 1.03078 D45 1.00846 -0.00000 0.00000 -0.00001 -0.00001 1.00846 D46 3.13834 -0.00000 0.00000 -0.00001 -0.00001 3.13833 D47 -1.07941 -0.00000 0.00000 -0.00001 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0.00000 0.01492 D103 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D105 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D106 3.12677 -0.00000 0.00000 -0.00000 -0.00000 3.12677 D107 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D110 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D111 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D112 3.14118 -0.00000 0.00000 0.00000 0.00000 3.14118 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D116 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 D121 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.641180D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978064 7.926386 6.673579 2 9 0 -1.989413 10.819174 2.821715 3 9 0 2.367562 9.376280 -0.054898 4 8 0 1.084478 8.418435 4.469830 5 7 0 1.125883 11.197397 5.089309 6 7 0 2.143107 10.918394 5.935863 7 7 0 2.702451 12.622678 4.566927 8 7 0 -0.492325 7.381535 6.489977 9 7 0 3.769282 4.254768 11.990190 10 6 0 3.060301 11.796341 5.583940 11 6 0 1.480571 12.212774 4.284069 12 6 0 -0.101827 10.427942 5.115860 13 6 0 -0.055094 9.191357 4.179645 14 6 0 -1.351176 8.339223 4.373844 15 6 0 -1.368892 7.117876 3.443956 16 6 0 -1.478317 7.879550 5.803317 17 6 0 -2.193853 7.228666 8.034126 18 6 0 -0.874528 7.012757 7.765484 19 6 0 2.985391 4.722578 11.278684 20 6 0 0.121028 6.429870 8.682280 21 6 0 -0.114501 6.371344 10.060180 22 6 0 0.818179 5.810045 10.914167 23 6 0 2.013897 5.301925 10.397294 24 6 0 2.264464 5.362024 9.023832 25 6 0 1.322536 5.922499 8.178022 26 6 0 0.069751 9.649394 2.729936 27 6 0 1.178916 9.295016 1.966149 28 6 0 1.283330 9.734474 0.658316 29 6 0 0.320487 10.524942 0.057868 30 6 0 -0.791308 10.885728 0.808381 31 6 0 -0.893043 10.445746 2.114687 32 1 0 4.018753 11.847689 6.081353 33 1 0 0.825739 12.618003 3.526313 34 1 0 0.912953 7.973625 5.322933 35 1 0 -2.207706 8.974707 4.140640 36 1 0 -2.744121 7.002866 8.934732 37 1 0 -1.027623 6.782065 10.475274 38 1 0 0.628813 5.770779 11.980410 39 1 0 3.191779 4.967902 8.624703 40 1 0 1.511341 5.963739 7.112584 41 1 0 1.953972 8.677614 2.398855 42 1 0 0.440832 10.847488 -0.969070 43 1 0 -1.579813 11.502667 0.394575 44 1 0 -0.929706 11.081083 4.841292 45 1 0 -0.240081 10.104666 6.146836 46 1 0 -0.486719 6.499199 3.616860 47 1 0 -2.259835 6.513984 3.627442 48 1 0 -1.377212 7.427813 2.397702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917572 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647889 4.234222 4.799681 0.000000 5 N 5.481953 3.871706 5.596526 2.847472 0.000000 6 N 5.976850 5.175470 6.190130 3.085408 1.352495 7 N 7.665599 5.320901 5.657961 4.505877 2.188579 8 N 2.551367 5.245454 7.415751 2.764501 4.375074 9 N 9.342046 12.661554 13.163543 9.005560 10.139518 10 C 7.254359 5.838181 6.175198 4.068829 2.084555 11 C 6.630408 4.015145 5.259190 3.819477 1.343580 12 C 4.117890 2.996523 5.825858 2.421320 1.449150 13 C 4.045196 2.869731 4.882091 1.407210 2.499279 14 C 2.847101 2.994430 5.875224 2.438831 3.849269 15 C 3.697781 3.804187 5.594950 2.960219 5.057033 16 C 1.734587 4.218123 7.165868 2.938792 4.277824 17 C 1.718397 6.332676 9.531583 4.986703 5.953438 18 C 2.540047 6.338189 8.789525 4.083499 5.354882 19 C 8.187440 11.551515 12.267385 7.977050 9.148192 20 C 3.984823 7.620117 9.490338 4.756822 6.053799 21 C 4.699704 8.700223 10.839976 6.072902 7.038387 22 C 6.072310 9.922789 11.637827 6.957305 7.940228 23 C 6.758220 10.190974 11.223804 6.761012 7.982473 24 C 6.291562 9.292051 9.927145 5.610075 7.129405 25 C 4.977356 7.977246 8.988974 4.476276 6.115829 26 C 5.273543 2.370014 3.620750 2.360542 3.013033 27 C 6.427560 3.618475 2.346085 2.654380 3.657321 28 C 7.590260 4.070346 1.346305 4.037219 4.668900 29 C 7.835851 3.614009 2.350033 4.948380 5.139675 30 C 6.923883 2.343800 3.605848 4.797116 4.700969 31 C 5.610524 1.356969 4.059852 3.683378 3.672794 32 H 8.042562 6.912391 6.818201 4.792365 3.126616 33 H 6.810689 3.414283 5.070607 4.312023 2.133346 34 H 4.119040 4.772523 5.744945 0.977272 3.239233 35 H 2.847491 2.277999 6.220682 3.355037 4.117419 36 H 2.453657 7.245880 10.610177 6.049575 6.881737 37 H 4.423413 8.706335 11.364056 6.572978 7.289813 38 H 6.768948 10.780682 12.683514 7.976624 8.785359 39 H 7.115229 9.734311 9.769780 5.797401 7.454766 40 H 4.919295 7.364923 7.984444 3.632064 5.624357 41 H 6.569824 4.507258 2.584588 2.261002 3.778040 42 H 8.867456 4.502993 2.590840 5.991345 6.107020 43 H 7.360080 2.554592 4.506142 5.763561 5.427200 44 H 4.183917 2.295707 6.144184 3.359258 2.073761 45 H 3.538208 3.824542 6.766968 2.722164 2.044085 46 H 4.193709 4.642470 5.468667 2.622915 5.180893 47 H 3.433611 4.388278 6.570021 3.939667 5.961082 48 H 4.592867 3.472162 4.882121 3.366743 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445438 6.432286 0.000000 9 N 9.148947 11.236765 7.628257 0.000000 10 C 1.317531 1.358383 5.738691 9.920585 0.000000 11 C 2.200636 1.319478 5.665618 11.311603 2.087734 12 C 2.439810 3.603078 3.364712 10.017483 3.477164 13 C 3.301371 4.419051 2.967198 10.000019 4.296938 14 C 4.615414 5.900608 2.476452 10.045427 5.733859 15 C 5.743490 6.938281 3.180587 10.374794 6.788617 16 C 4.729361 6.442418 1.300655 8.885592 5.999037 17 C 6.068445 8.067877 2.302816 7.749419 7.380597 18 C 5.263803 7.382192 1.381663 6.857085 6.566939 19 C 8.224555 10.370116 6.488164 1.157399 9.081511 20 C 5.637238 7.870880 2.467399 5.383595 6.858429 21 C 6.540829 8.785797 3.729556 4.825827 7.716650 22 C 7.254941 9.499995 4.874469 3.505100 8.323111 23 C 7.173966 9.384067 5.086556 2.591376 8.151122 24 C 6.357949 8.530705 4.254260 3.505678 7.339390 25 C 5.537109 7.735410 2.876108 4.827062 6.652150 26 C 4.023323 4.375622 4.426853 11.337584 4.658123 27 C 4.395868 4.489827 5.188399 11.515012 4.783791 28 C 5.476621 5.062891 6.534336 12.830374 5.627672 29 C 6.166650 5.514152 7.205116 13.913647 6.297659 30 C 5.907871 5.417566 6.682013 13.776846 6.202425 31 C 4.903365 4.866219 5.356597 12.553527 5.430355 32 H 2.098286 2.150987 6.361080 9.624398 1.081058 33 H 3.229561 2.145914 6.159643 12.257462 3.146780 34 H 3.249712 5.038606 1.920252 8.151125 4.392311 35 H 5.092182 6.131807 3.316642 10.936985 6.147897 36 H 6.943311 8.962431 3.345266 7.701447 8.239935 37 H 6.911512 9.106854 4.065526 5.629609 8.110440 38 H 8.082547 10.305738 5.830637 3.487252 9.117805 39 H 6.613465 8.677591 4.894415 3.488349 7.476035 40 H 5.131510 7.227764 2.532283 5.640029 6.225373 41 H 4.191336 4.563365 4.939784 10.716839 4.592951 42 H 7.112023 6.238068 8.277742 14.915930 7.120666 43 H 6.701297 6.082823 7.437761 14.683431 6.967525 44 H 3.265996 3.955295 4.073834 10.944670 4.121077 45 H 2.527103 4.182702 2.756232 9.189183 3.751152 46 H 5.641191 6.969249 3.005553 9.657312 6.671617 47 H 6.641802 7.926100 3.474312 10.554140 7.748228 48 H 6.090598 6.952396 4.187109 11.338891 6.994832 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390890 1.551717 0.000000 14 C 4.799089 2.544448 1.563226 0.000000 15 C 5.897729 3.918834 2.562543 1.535152 0.000000 16 C 5.462597 2.976849 2.526403 1.506936 2.481673 17 C 7.239175 4.809181 4.825295 3.916773 4.665029 18 C 6.686323 4.391020 4.275045 3.672864 4.350982 19 C 10.358193 8.947764 8.922494 8.919796 9.277941 20 C 7.391522 5.362238 5.284936 4.937169 5.489376 21 C 8.368394 6.395502 6.522016 6.142991 6.775340 22 C 9.240774 7.469387 7.586150 7.340209 7.892892 23 C 9.242067 7.658060 7.620208 7.538624 7.942912 24 C 8.367354 6.821664 6.596233 6.599921 6.886168 25 C 7.399689 5.630689 5.345120 5.240330 5.575310 26 C 3.313104 2.515593 1.525464 2.537325 2.998016 27 C 3.738591 3.583923 2.536354 3.621036 3.662674 28 C 4.396243 4.719031 3.806062 4.763664 4.651952 29 C 4.696312 5.076519 4.348397 5.118542 5.091924 30 C 4.359231 4.386267 3.844259 4.417088 4.634282 31 C 3.669148 3.103769 2.557283 3.122677 3.614984 32 H 3.131436 4.463971 5.221956 6.637851 7.638960 33 H 1.080374 2.860665 3.597863 4.874960 5.922380 34 H 4.401343 2.663894 1.930569 2.482078 3.077284 35 H 4.910095 2.738189 2.163838 1.091726 2.153322 36 H 8.162098 5.770325 5.884829 4.952560 5.661546 37 H 8.608987 6.547735 6.810687 6.305306 7.047600 38 H 10.072659 8.327367 8.545175 8.269045 8.869979 39 H 8.617279 7.278176 6.938177 7.076302 7.229263 40 H 6.859437 5.149594 4.633936 4.619267 4.804852 41 H 4.034291 3.830415 2.733403 3.865112 3.816601 42 H 5.526349 6.123470 5.431204 6.168421 6.054743 43 H 4.999836 5.062609 4.689741 5.088637 5.345054 44 H 2.720414 1.089663 2.184900 2.813173 4.225215 45 H 3.297676 1.089281 2.176740 2.737668 4.183382 46 H 6.079501 4.222578 2.784015 2.169331 1.091277 47 H 6.848211 4.710781 3.511999 2.171237 1.091848 48 H 5.883974 4.244498 2.834325 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737623 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473568 4.226196 0.000000 21 C 4.717581 3.027144 2.500937 3.716518 1.399110 22 C 5.973067 4.402210 3.771734 2.451992 2.418992 23 C 6.320154 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933605 3.763194 2.452139 2.418940 25 C 4.161015 3.753900 2.487154 3.717392 1.398328 26 C 3.869694 6.254459 5.761966 10.288613 6.767448 27 C 4.877324 7.243323 6.561831 10.530615 7.377981 28 C 6.126864 8.530677 7.910494 11.866268 8.755304 29 C 6.576015 8.989329 8.553995 12.910300 9.549339 30 C 5.870134 8.219041 7.962921 12.723015 9.093147 31 C 4.531434 6.861594 6.611903 11.479361 7.764591 32 H 6.785368 7.984057 7.082165 8.879600 7.163089 33 H 5.739892 7.647436 7.230509 11.273912 8.085395 34 H 2.440859 4.190200 3.175595 7.094736 3.780944 35 H 2.120347 4.267093 4.331986 9.797985 5.703130 36 H 3.489498 1.079292 2.205135 6.597054 2.932770 37 H 4.820248 2.742034 2.723898 4.581619 2.158303 38 H 6.858819 5.066165 4.644152 2.672939 3.401457 39 H 6.184473 5.870678 4.631904 2.673275 3.401496 40 H 3.784516 4.022157 2.686836 4.590174 2.148067 41 H 4.899783 7.145641 6.290696 9.775351 6.920510 42 H 7.639176 10.054600 9.629526 13.928273 10.619142 43 H 6.510896 8.775356 8.659504 13.611558 9.864693 44 H 3.387666 5.160754 5.010511 9.858934 6.122991 45 H 2.569509 3.956067 3.547173 8.105948 4.479174 46 H 2.769337 4.791521 4.198240 8.597411 5.102219 47 H 2.685139 4.464750 4.392180 9.447912 5.588110 48 H 3.436931 5.698758 5.407221 10.257799 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398244 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031938 9.070963 9.025994 7.925366 6.718694 27 C 8.702536 9.609484 9.366226 8.152161 7.069785 28 C 10.082639 10.990904 10.725153 9.490142 8.430816 29 C 10.839181 11.846399 11.706890 10.527263 9.387410 30 C 10.316662 11.422781 11.445318 10.360631 9.133104 31 C 8.963132 10.092019 10.174025 9.140588 7.882422 32 H 7.931280 8.369762 8.092826 7.334818 6.839114 33 H 9.088246 10.046330 10.106785 9.216392 8.167923 34 H 5.105338 5.995995 5.839452 4.726911 3.539266 35 H 6.797055 8.065465 8.393866 7.543033 6.170820 36 H 2.929225 4.246288 5.260325 5.271264 4.275219 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263980 9.056683 8.681814 7.414840 6.433361 42 H 11.915898 12.912380 12.744491 11.544438 10.426035 43 H 11.040903 12.199103 12.305216 11.267210 10.007194 44 H 7.076934 8.229141 8.540060 7.772001 6.543496 45 H 5.409965 6.503162 6.798024 6.086255 4.904895 46 H 6.455329 7.445024 7.325356 6.172319 4.940666 47 H 6.782546 7.941414 8.097208 7.135637 5.821599 48 H 7.837355 8.942431 8.944970 7.838040 6.554899 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626643 5.613887 6.430983 7.190911 7.201826 33 H 3.165182 3.687965 4.092619 4.082438 3.605936 34 H 3.200441 3.617293 4.999642 5.880573 5.636136 35 H 2.762626 4.037353 4.989104 5.046188 4.094159 36 H 7.309000 8.318974 9.601099 10.029734 9.215622 37 H 8.331631 9.142700 10.508563 11.151183 10.504510 38 H 10.046266 10.630536 12.013704 12.839164 12.369062 39 H 8.149337 8.192184 9.477642 10.607340 10.582085 40 H 5.905068 6.139520 7.478502 8.484793 8.322928 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739794 3.987827 4.920180 4.975281 4.040011 45 H 3.460993 4.488567 5.708036 6.129144 5.423377 46 H 3.319641 3.649079 4.727902 5.433655 5.217467 47 H 4.007903 4.724303 5.633940 5.957155 5.405166 48 H 2.671985 3.194757 3.927421 4.236651 3.850507 31 32 33 34 35 31 C 0.000000 32 H 6.467273 0.000000 33 H 3.108955 4.161364 0.000000 34 H 4.434619 5.022905 4.980532 0.000000 35 H 2.827858 7.126653 4.780460 3.484034 0.000000 36 H 7.860848 8.794916 8.574653 5.230837 5.211451 37 H 9.129079 8.392437 9.261814 5.633140 6.806458 38 H 11.022878 9.122467 10.880948 7.018209 8.931572 39 H 9.437841 7.381326 9.492932 5.012893 8.081815 40 H 7.130807 6.478535 7.590166 2.756911 5.632911 41 H 3.363411 5.279536 4.250970 3.182696 4.521243 42 H 3.383811 7.969341 4.846787 6.933346 6.052372 43 H 2.132492 7.987642 4.103466 6.554138 4.562657 44 H 2.799887 5.158748 2.678223 3.644676 2.561449 45 H 4.098893 4.602183 3.784175 2.559226 3.028726 46 H 4.242270 7.414806 6.258634 2.653996 3.060111 47 H 4.428916 8.595973 6.840325 3.882244 2.514209 48 H 3.069599 7.888030 5.750202 3.754962 2.473951 36 37 38 39 40 36 H 0.000000 37 H 2.316978 0.000000 38 H 4.708596 2.455995 0.000000 39 H 6.282683 4.951682 4.298160 0.000000 40 H 4.744362 4.292282 4.950942 2.470236 0.000000 41 H 8.221590 8.815416 10.100096 7.352231 5.457130 42 H 11.091003 12.233440 13.910332 11.583511 9.503164 43 H 9.723071 11.144931 13.113510 11.541501 9.239404 44 H 6.056419 7.087518 9.033013 8.286846 6.107756 45 H 4.864539 5.513191 7.319025 6.656111 4.598632 46 H 5.799078 6.885524 8.469001 6.399587 4.061902 47 H 5.351716 6.962975 8.869539 7.555334 5.164373 48 H 6.691919 8.110880 9.929662 8.105700 5.719908 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478589 5.974383 4.513719 0.000000 45 H 4.571401 7.186902 6.069415 1.770147 0.000000 46 H 3.490844 6.387387 6.050840 4.763311 4.411462 47 H 4.893555 6.870282 5.983378 4.909284 4.829053 48 H 3.557919 5.131726 4.545107 4.417892 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299188 0.0724518 0.0654870 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4534870320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000016 -0.000010 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3244 380. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2788 367. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000160 0.000000782 0.000000227 2 9 0.000000383 0.000001069 0.000000622 3 9 -0.000000351 0.000000431 -0.000000066 4 8 -0.000000196 -0.000000004 -0.000000082 5 7 0.000000710 -0.000000057 0.000000181 6 7 0.000000752 -0.000000459 0.000000396 7 7 0.000000902 -0.000000418 0.000000526 8 7 -0.000000104 -0.000000131 -0.000000085 9 7 -0.000000419 -0.000002165 -0.000001061 10 6 0.000000901 -0.000000976 0.000000263 11 6 0.000001115 -0.000000011 0.000000501 12 6 0.000000308 -0.000000118 0.000000412 13 6 0.000000169 0.000000466 0.000000030 14 6 -0.000000352 0.000000364 0.000000273 15 6 -0.000000479 0.000000949 -0.000000085 16 6 -0.000000363 0.000000682 -0.000000055 17 6 -0.000000186 0.000000336 0.000000007 18 6 -0.000000159 -0.000000069 -0.000000150 19 6 -0.000000651 -0.000001600 -0.000001159 20 6 -0.000000180 -0.000000522 -0.000000245 21 6 -0.000000074 -0.000000608 -0.000000357 22 6 0.000000135 -0.000001178 -0.000000596 23 6 -0.000000378 -0.000001350 -0.000000678 24 6 -0.000000503 -0.000001250 -0.000000543 25 6 -0.000000412 -0.000000831 -0.000000567 26 6 -0.000000092 0.000000543 0.000000271 27 6 -0.000000161 0.000000435 0.000000026 28 6 -0.000000116 0.000000533 0.000000208 29 6 -0.000000085 0.000000978 0.000000327 30 6 0.000000157 0.000001119 0.000000505 31 6 0.000000196 0.000000924 0.000000618 32 1 0.000000959 -0.000001083 0.000000173 33 1 0.000000881 0.000000151 0.000000665 34 1 -0.000000143 -0.000000169 -0.000000147 35 1 -0.000000010 0.000000928 0.000000328 36 1 -0.000000013 0.000000248 0.000000061 37 1 0.000000063 -0.000000442 -0.000000173 38 1 -0.000000039 -0.000001178 -0.000000545 39 1 -0.000000715 -0.000001390 -0.000000936 40 1 -0.000000586 -0.000000633 -0.000000618 41 1 -0.000000260 0.000000097 -0.000000169 42 1 -0.000000058 0.000001105 0.000000391 43 1 0.000000283 0.000001404 0.000000704 44 1 0.000000642 0.000000483 0.000000551 45 1 0.000000551 0.000000067 0.000000403 46 1 -0.000000779 0.000000527 -0.000000264 47 1 -0.000000769 0.000001003 -0.000000105 48 1 -0.000000635 0.000001020 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002165 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000626 RMS 0.000000124 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 98 158 DE= 4.50D-11 DEPred=-1.64D-11 R=-2.74D+00 Trust test=-2.74D+00 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00170 0.00310 0.00446 0.00502 0.00572 Eigenvalues --- 0.00890 0.01052 0.01339 0.01594 0.01674 Eigenvalues --- 0.01845 0.01976 0.02125 0.02137 0.02161 Eigenvalues --- 0.02177 0.02192 0.02222 0.02232 0.02238 Eigenvalues --- 0.02243 0.02256 0.02265 0.02275 0.02287 Eigenvalues --- 0.02299 0.02307 0.02319 0.02375 0.02524 Eigenvalues --- 0.02542 0.03077 0.03322 0.03587 0.04406 Eigenvalues --- 0.04828 0.05084 0.05324 0.05535 0.05584 Eigenvalues --- 0.05758 0.05983 0.06740 0.07071 0.07362 Eigenvalues --- 0.08473 0.08538 0.08876 0.09842 0.12966 Eigenvalues --- 0.15121 0.15745 0.15959 0.15968 0.15987 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16019 Eigenvalues --- 0.16038 0.16138 0.16705 0.17449 0.18314 Eigenvalues --- 0.19584 0.19646 0.21879 0.22016 0.22461 Eigenvalues --- 0.22610 0.23055 0.23321 0.23698 0.23997 Eigenvalues --- 0.24162 0.24627 0.24966 0.25010 0.25055 Eigenvalues --- 0.25318 0.25686 0.25833 0.26593 0.27174 Eigenvalues --- 0.28681 0.29467 0.30124 0.30463 0.32748 Eigenvalues --- 0.33096 0.33806 0.34330 0.34635 0.34724 Eigenvalues --- 0.34838 0.35043 0.35196 0.35270 0.35526 Eigenvalues --- 0.35545 0.35584 0.35603 0.35728 0.35756 Eigenvalues --- 0.35983 0.36078 0.36206 0.36477 0.37365 Eigenvalues --- 0.38931 0.40900 0.42125 0.42748 0.43424 Eigenvalues --- 0.43701 0.44406 0.45998 0.46147 0.46768 Eigenvalues --- 0.47307 0.47386 0.47704 0.47866 0.48446 Eigenvalues --- 0.48786 0.48969 0.51932 0.52115 0.52270 Eigenvalues --- 0.52974 0.54056 0.55890 0.59903 0.63265 Eigenvalues --- 0.67021 0.75930 1.31247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-4.08562478D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.27898 0.72102 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 -0.00000 -0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 -0.00000 -0.00000 0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 -0.00000 0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 -0.00000 0.00000 2.55584 R8 2.53900 0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 -0.00000 0.00000 -0.00000 0.00000 2.70982 R33 2.64393 -0.00000 -0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 0.00000 -0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 -0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 -0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 0.00000 -0.00000 0.00000 0.00000 1.56249 A2 1.86281 0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 -0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 -0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 0.00000 -0.00000 0.00000 -0.00000 1.78797 A8 1.96045 0.00000 -0.00000 0.00000 -0.00000 1.96045 A9 2.00639 0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 -0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 -0.00000 -0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 0.00000 -0.00000 0.00000 0.00000 1.96770 A16 1.89735 -0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 -0.00000 -0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 -0.00000 0.00000 1.92679 A19 1.91597 -0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 0.00000 -0.00000 0.00000 -0.00000 1.91525 A22 1.92452 0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 -0.00000 0.00000 0.00000 0.00000 1.86985 A24 1.91186 -0.00000 0.00000 -0.00000 0.00000 1.91186 A25 1.91406 0.00000 0.00000 -0.00000 0.00000 1.91406 A26 1.92793 0.00000 -0.00000 0.00000 0.00000 1.92793 A27 1.94766 0.00000 -0.00000 0.00000 -0.00000 1.94766 A28 1.93272 -0.00000 -0.00000 -0.00000 -0.00000 1.93272 A29 1.88246 -0.00000 0.00000 -0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90145 -0.00000 -0.00000 -0.00000 -0.00000 1.90145 A32 1.89019 0.00000 0.00000 -0.00000 0.00000 1.89019 A33 1.92382 0.00000 0.00000 0.00000 0.00000 1.92382 A34 1.92587 0.00000 -0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 -0.00000 -0.00000 -0.00000 -0.00000 1.93359 A36 1.89594 -0.00000 -0.00000 -0.00000 -0.00000 1.89594 A37 1.89557 0.00000 0.00000 -0.00000 -0.00000 1.89557 A38 1.88809 -0.00000 -0.00000 -0.00000 -0.00000 1.88809 A39 1.98330 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14199 0.00000 0.00000 0.00000 0.00000 2.14199 A41 2.15752 -0.00000 -0.00000 -0.00000 -0.00000 2.15752 A42 1.92821 0.00000 -0.00000 -0.00000 -0.00000 1.92821 A43 2.10941 0.00000 0.00000 0.00000 0.00000 2.10941 A44 2.24536 -0.00000 -0.00000 -0.00000 -0.00000 2.24536 A45 1.99024 -0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08638 0.00000 -0.00000 0.00000 0.00000 2.08638 A47 2.20649 0.00000 -0.00000 -0.00000 -0.00000 2.20649 A48 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A49 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09402 A50 2.07672 -0.00000 0.00000 0.00000 0.00000 2.07672 A51 2.10757 -0.00000 -0.00000 -0.00000 -0.00000 2.10757 A52 2.09802 -0.00000 -0.00000 -0.00000 -0.00000 2.09802 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08948 0.00000 -0.00000 0.00000 0.00000 2.08948 A55 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A56 2.09439 -0.00000 -0.00000 -0.00000 -0.00000 2.09439 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09440 -0.00000 -0.00000 -0.00000 -0.00000 2.09440 A59 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A60 2.08963 0.00000 -0.00000 -0.00000 -0.00000 2.08963 A61 2.09410 0.00000 -0.00000 0.00000 -0.00000 2.09410 A62 2.09944 -0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10734 -0.00000 -0.00000 -0.00000 -0.00000 2.10734 A64 2.08384 -0.00000 -0.00000 -0.00000 -0.00000 2.08384 A65 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A66 2.10600 0.00000 0.00000 -0.00000 -0.00000 2.10600 A67 2.13522 -0.00000 -0.00000 -0.00000 -0.00000 2.13522 A68 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 A69 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A70 2.09064 0.00000 0.00000 0.00000 0.00000 2.09065 A71 2.10079 -0.00000 -0.00000 -0.00000 -0.00000 2.10078 A72 2.06804 0.00000 0.00000 0.00000 0.00000 2.06804 A73 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0.00001 -0.83676 D7 -2.93557 -0.00000 0.00001 0.00000 0.00001 -2.93556 D8 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D9 3.11820 0.00000 -0.00000 0.00000 0.00000 3.11820 D10 -0.00151 -0.00000 0.00000 -0.00000 0.00000 -0.00151 D11 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13405 D12 -3.11609 -0.00000 0.00000 -0.00000 -0.00000 -3.11609 D13 0.03455 -0.00000 0.00000 -0.00000 -0.00000 0.03455 D14 -1.55948 -0.00000 -0.00000 0.00000 -0.00000 -1.55948 D15 2.58135 -0.00000 -0.00000 0.00000 -0.00000 2.58135 D16 0.54171 -0.00000 -0.00000 0.00000 -0.00000 0.54171 D17 1.55237 -0.00000 -0.00000 0.00000 -0.00000 1.55237 D18 -0.58999 -0.00000 -0.00000 0.00000 -0.00000 -0.58999 D19 -2.62963 0.00000 -0.00000 0.00000 -0.00000 -2.62963 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D22 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D23 -3.13513 0.00000 -0.00000 0.00000 0.00000 -3.13513 D24 0.00133 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00022 D116 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00061 0.00000 -0.00000 0.00000 0.00000 0.00061 D121 3.13817 0.00000 -0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 -0.00000 0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 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 0.000021 0.000004 NO Predicted change in Energy=-5.982849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978055 7.926413 6.673588 2 9 0 -1.989417 10.819164 2.821708 3 9 0 2.367574 9.376287 -0.054890 4 8 0 1.084482 8.418443 4.469836 5 7 0 1.125871 11.197409 5.089306 6 7 0 2.143095 10.918414 5.935863 7 7 0 2.702430 12.622700 4.566925 8 7 0 -0.492323 7.381530 6.489977 9 7 0 3.769273 4.254732 11.990179 10 6 0 3.060285 11.796366 5.583940 11 6 0 1.480553 12.212787 4.284065 12 6 0 -0.101834 10.427946 5.115859 13 6 0 -0.055093 9.191359 4.179646 14 6 0 -1.351172 8.339218 4.373843 15 6 0 -1.368876 7.117868 3.443962 16 6 0 -1.478313 7.879553 5.803318 17 6 0 -2.193845 7.228691 8.034135 18 6 0 -0.874523 7.012765 7.765487 19 6 0 2.985383 4.722549 11.278676 20 6 0 0.121030 6.429869 8.682280 21 6 0 -0.114486 6.371364 10.060184 22 6 0 0.818190 5.810056 10.914167 23 6 0 2.013893 5.301906 10.397289 24 6 0 2.264448 5.361984 9.023823 25 6 0 1.322522 5.922468 8.178016 26 6 0 0.069754 9.649394 2.729937 27 6 0 1.178922 9.295020 1.966153 28 6 0 1.283338 9.734476 0.658320 29 6 0 0.320492 10.524937 0.057868 30 6 0 -0.791307 10.885719 0.808377 31 6 0 -0.893042 10.445740 2.114684 32 1 0 4.018735 11.847722 6.081354 33 1 0 0.825720 12.618010 3.526307 34 1 0 0.912955 7.973629 5.322936 35 1 0 -2.207704 8.974696 4.140633 36 1 0 -2.744110 7.002902 8.934745 37 1 0 -1.027596 6.782109 10.475282 38 1 0 0.628834 5.770806 11.980413 39 1 0 3.191750 4.967838 8.624689 40 1 0 1.511317 5.963693 7.112575 41 1 0 1.953980 8.677622 2.398862 42 1 0 0.440837 10.847482 -0.969071 43 1 0 -1.579813 11.502654 0.394568 44 1 0 -0.929717 11.081081 4.841289 45 1 0 -0.240085 10.104671 6.146836 46 1 0 -0.486702 6.499194 3.616873 47 1 0 -2.259818 6.513973 3.627443 48 1 0 -1.377190 7.427800 2.397706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917560 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647884 4.234222 4.799681 0.000000 5 N 5.481931 3.871704 5.596523 2.847473 0.000000 6 N 5.976829 5.175468 6.190127 3.085410 1.352495 7 N 7.665576 5.320898 5.657960 4.505880 2.188579 8 N 2.551367 5.245456 7.415750 2.764502 4.375084 9 N 9.342046 12.661562 13.163540 9.005563 10.139546 10 C 7.254338 5.838179 6.175195 4.068831 2.084555 11 C 6.630385 4.015142 5.259189 3.819480 1.343580 12 C 4.117868 2.996523 5.825857 2.421320 1.449150 13 C 4.045188 2.869730 4.882091 1.407210 2.499279 14 C 2.847101 2.994430 5.875224 2.438831 3.849270 15 C 3.697795 3.804190 5.594952 2.960216 5.057033 16 C 1.734587 4.218121 7.165868 2.938792 4.277821 17 C 1.718397 6.332668 9.531582 4.986699 5.953423 18 C 2.540047 6.338187 8.789524 4.083497 5.354882 19 C 8.187440 11.551522 12.267383 7.977052 9.148217 20 C 3.984823 7.620119 9.490337 4.756822 6.053809 21 C 4.699705 8.700219 10.839968 6.072894 7.038381 22 C 6.072311 9.922788 11.637819 6.957299 7.940230 23 C 6.758219 10.190979 11.223802 6.761014 7.982495 24 C 6.291561 9.292062 9.927150 5.610086 7.129443 25 C 4.977355 7.977255 8.988979 4.476288 6.115864 26 C 5.273536 2.370014 3.620750 2.360542 3.013031 27 C 6.427557 3.618475 2.346085 2.654380 3.657319 28 C 7.590258 4.070346 1.346305 4.037219 4.668898 29 C 7.835847 3.614009 2.350033 4.948380 5.139672 30 C 6.923877 2.343800 3.605848 4.797115 4.700966 31 C 5.610516 1.356969 4.059853 3.683378 3.672791 32 H 8.042542 6.912389 6.818198 4.792368 3.126617 33 H 6.810665 3.414279 5.070607 4.312025 2.133346 34 H 4.119035 4.772523 5.744944 0.977272 3.239240 35 H 2.847490 2.277998 6.220680 3.355038 4.117421 36 H 2.453657 7.245871 10.610176 6.049570 6.881718 37 H 4.423415 8.706326 11.364043 6.572963 7.289789 38 H 6.768950 10.780679 12.683502 7.976613 8.785352 39 H 7.115227 9.734326 9.769790 5.797419 7.454820 40 H 4.919293 7.364936 7.984456 3.632088 5.624408 41 H 6.569823 4.507258 2.584588 2.261003 3.778039 42 H 8.867452 4.502992 2.590841 5.991345 6.107017 43 H 7.360073 2.554592 4.506142 5.763561 5.427198 44 H 4.183890 2.295707 6.144186 3.359258 2.073761 45 H 3.538185 3.824544 6.766966 2.722162 2.044084 46 H 4.193721 4.642475 5.468675 2.622915 5.180895 47 H 3.433635 4.388279 6.570021 3.939667 5.961082 48 H 4.592880 3.472168 4.882119 3.366738 5.264976 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445449 6.432297 0.000000 9 N 9.148981 11.236803 7.628257 0.000000 10 C 1.317531 1.358383 5.738702 9.920626 0.000000 11 C 2.200636 1.319478 5.665627 11.311635 2.087734 12 C 2.439810 3.603078 3.364718 10.017501 3.477164 13 C 3.301371 4.419052 2.967201 10.000025 4.296939 14 C 4.615415 5.900609 2.476451 10.045425 5.733860 15 C 5.743489 6.938283 3.180577 10.374775 6.788617 16 C 4.729360 6.442417 1.300655 8.885592 5.999036 17 C 6.068430 8.067861 2.302816 7.749419 7.380582 18 C 5.263805 7.382193 1.381662 6.857085 6.566940 19 C 8.224587 10.370151 6.488163 1.157399 9.081548 20 C 5.637251 7.870892 2.467399 5.383595 6.858442 21 C 6.540822 8.785790 3.729554 4.825827 7.716643 22 C 7.254944 9.499998 4.874468 3.505100 8.323114 23 C 7.173993 9.384096 5.086555 2.591376 8.151153 24 C 6.357998 8.530754 4.254260 3.505678 7.339444 25 C 5.537153 7.735453 2.876109 4.827062 6.652197 26 C 4.023322 4.375621 4.426854 11.337588 4.658122 27 C 4.395866 4.489827 5.188399 11.515013 4.783789 28 C 5.476618 5.062890 6.534336 12.830374 5.627669 29 C 6.166647 5.514149 7.205116 13.913649 6.297656 30 C 5.907868 5.417563 6.682014 13.776850 6.202422 31 C 4.903362 4.866217 5.356598 12.553532 5.430352 32 H 2.098287 2.150987 6.361092 9.624445 1.081058 33 H 3.229561 2.145914 6.159651 12.257490 3.146781 34 H 3.249721 5.038615 1.920253 8.151127 4.392320 35 H 5.092185 6.131809 3.316643 10.936987 6.147899 36 H 6.943292 8.962410 3.345265 7.701446 8.239915 37 H 6.911485 9.106826 4.065524 5.629609 8.110412 38 H 8.082539 10.305729 5.830636 3.487252 9.117796 39 H 6.613533 8.677661 4.894416 3.488349 7.476111 40 H 5.131575 7.227826 2.532284 5.640030 6.225440 41 H 4.191335 4.563367 4.939785 10.716838 4.592950 42 H 7.112020 6.238065 8.277741 14.915931 7.120663 43 H 6.701294 6.082819 7.437762 14.683436 6.967522 44 H 3.265996 3.955295 4.073839 10.944688 4.121077 45 H 2.527101 4.182701 2.756241 9.189200 3.751150 46 H 5.641193 6.969253 3.005540 9.657287 6.671619 47 H 6.641803 7.926101 3.474304 10.554121 7.748229 48 H 6.090595 6.952395 4.187100 11.338870 6.994829 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390890 1.551717 0.000000 14 C 4.799090 2.544448 1.563226 0.000000 15 C 5.897730 3.918833 2.562543 1.535151 0.000000 16 C 5.462595 2.976844 2.526401 1.506936 2.481674 17 C 7.239160 4.809166 4.825289 3.916773 4.665035 18 C 6.686323 4.391018 4.275043 3.672862 4.350978 19 C 10.358221 8.947780 8.922499 8.919793 9.277924 20 C 7.391532 5.362243 5.284938 4.937167 5.489367 21 C 8.368388 6.395495 6.522011 6.142988 6.775334 22 C 9.240776 7.469386 7.586146 7.340207 7.892883 23 C 9.242091 7.658074 7.620213 7.538622 7.942897 24 C 8.367395 6.821689 6.596244 6.599920 6.886147 25 C 7.399725 5.630712 5.345132 5.240329 5.575291 26 C 3.313103 2.515593 1.525463 2.537325 2.998018 27 C 3.738590 3.583923 2.536354 3.621036 3.662675 28 C 4.396242 4.719031 3.806062 4.763664 4.651954 29 C 4.696309 5.076519 4.348396 5.118542 5.091927 30 C 4.359228 4.386266 3.844258 4.417088 4.634285 31 C 3.669145 3.103768 2.557283 3.122678 3.614987 32 H 3.131435 4.463971 5.221957 6.637853 7.638961 33 H 1.080374 2.860666 3.597863 4.874960 5.922381 34 H 4.401350 2.663898 1.930569 2.482076 3.077276 35 H 4.910097 2.738191 2.163839 1.091726 2.153322 36 H 8.162078 5.770307 5.884822 4.952560 5.661554 37 H 8.608963 6.547716 6.810674 6.305303 7.047600 38 H 10.072652 8.327360 8.545169 8.269043 8.869973 39 H 8.617337 7.278212 6.938194 7.076301 7.229238 40 H 6.859489 5.149630 4.633956 4.619266 4.804827 41 H 4.034292 3.830414 2.733403 3.865113 3.816601 42 H 5.526346 6.123469 5.431204 6.168421 6.054746 43 H 4.999832 5.062609 4.689741 5.088638 5.345058 44 H 2.720415 1.089663 2.184900 2.813173 4.225215 45 H 3.297676 1.089281 2.176740 2.737670 4.183382 46 H 6.079505 4.222579 2.784017 2.169331 1.091277 47 H 6.848212 4.710781 3.511999 2.171237 1.091848 48 H 5.883973 4.244497 2.834323 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933604 3.763194 2.452139 2.418940 25 C 4.161015 3.753899 2.487154 3.717392 1.398328 26 C 3.869693 6.254454 5.761964 10.288616 6.767449 27 C 4.877324 7.243320 6.561829 10.530616 7.377980 28 C 6.126864 8.530674 7.910493 11.866268 8.755303 29 C 6.576014 8.989326 8.553994 12.910301 9.549338 30 C 5.870133 8.219036 7.962919 12.723019 9.093147 31 C 4.531432 6.861588 6.611901 11.479366 7.764592 32 H 6.785368 7.984043 7.082167 8.879643 7.163104 33 H 5.739889 7.647421 7.230508 11.273937 8.085403 34 H 2.440857 4.190196 3.175593 7.094738 3.780944 35 H 2.120347 4.267093 4.331986 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820246 2.742037 2.723899 4.581619 2.158302 38 H 6.858818 5.066168 4.644152 2.672938 3.401457 39 H 6.184474 5.870677 4.631904 2.673275 3.401496 40 H 3.784516 4.022153 2.686834 4.590174 2.148067 41 H 4.899783 7.145639 6.290695 9.775351 6.920509 42 H 7.639175 10.054597 9.629524 13.928274 10.619142 43 H 6.510894 8.775351 8.659502 13.611563 9.864694 44 H 3.387660 5.160736 5.010507 9.858949 6.122994 45 H 2.569506 3.956050 3.547171 8.105964 4.479180 46 H 2.769336 4.791524 4.198232 8.597387 5.102205 47 H 2.685142 4.464763 4.392179 9.447894 5.588102 48 H 3.436931 5.698763 5.407217 10.257780 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031932 9.070959 9.025997 7.925375 6.718703 27 C 8.702528 9.609478 9.366226 8.152168 7.069793 28 C 10.082632 10.990898 10.725153 9.490148 8.430822 29 C 10.839174 11.846394 11.706891 10.527270 9.387417 30 C 10.316657 11.422778 11.445320 10.360639 9.133111 31 C 8.963127 10.092016 10.174028 9.140597 7.882430 32 H 7.931273 8.369766 8.092861 7.334879 6.839166 33 H 9.088240 10.046331 10.106806 9.216427 8.167955 34 H 5.105331 5.995990 5.839454 4.726921 3.539277 35 H 6.797056 8.065466 8.393867 7.543035 6.170822 36 H 2.929227 4.246290 5.260325 5.271262 4.275217 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263972 9.056676 8.681813 7.414847 6.433369 42 H 11.915892 12.912374 12.744491 11.544444 10.426041 43 H 11.040899 12.199101 12.305220 11.267219 10.007202 44 H 7.076927 8.229140 8.540073 7.772024 6.543517 45 H 5.409958 6.503162 6.798038 6.086281 4.904921 46 H 6.455318 7.445009 7.325334 6.172291 4.940640 47 H 6.782546 7.941409 8.097192 7.135613 5.821576 48 H 7.837349 8.942421 8.944953 7.838019 6.554880 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374712 2.713581 2.389442 1.382162 32 H 5.626642 5.613885 6.430980 7.190908 7.201822 33 H 3.165181 3.687966 4.092619 4.082436 3.605933 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762625 4.037352 4.989102 5.046187 4.094158 36 H 7.308994 8.318971 9.601096 10.029730 9.215616 37 H 8.331619 9.142687 10.508550 11.151172 10.504499 38 H 10.046259 10.630526 12.013694 12.839156 12.369055 39 H 8.149352 8.192197 9.477653 10.607352 10.582098 40 H 5.905084 6.139535 7.478515 8.484805 8.322941 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739795 3.987829 4.920181 4.975283 4.040013 45 H 3.460993 4.488566 5.708035 6.129144 5.423378 46 H 3.319647 3.649086 4.727910 5.433663 5.217475 47 H 4.007903 4.724304 5.633941 5.957156 5.405167 48 H 2.671985 3.194755 3.927420 4.236653 3.850511 31 32 33 34 35 31 C 0.000000 32 H 6.467270 0.000000 33 H 3.108952 4.161364 0.000000 34 H 4.434619 5.022914 4.980538 0.000000 35 H 2.827857 7.126656 4.780460 3.484033 0.000000 36 H 7.860841 8.794896 8.574633 5.230832 5.211450 37 H 9.129068 8.392407 9.261791 5.633128 6.806458 38 H 11.022872 9.122457 10.880941 7.018201 8.931573 39 H 9.437855 7.381413 9.492983 5.012909 8.081817 40 H 7.130821 6.478608 7.590211 2.756934 5.632912 41 H 3.363411 5.279535 4.250971 3.182695 4.521243 42 H 3.383811 7.969337 4.846785 6.933346 6.052370 43 H 2.132492 7.987638 4.103462 6.554138 4.562655 44 H 2.799888 5.158748 2.678225 3.644679 2.561450 45 H 4.098893 4.602181 3.784176 2.559229 3.028731 46 H 4.242276 7.414809 6.258639 2.653987 3.060111 47 H 4.428917 8.595975 6.840324 3.882239 2.514207 48 H 3.069603 7.888028 5.750202 3.754952 2.473951 36 37 38 39 40 36 H 0.000000 37 H 2.316986 0.000000 38 H 4.708599 2.455996 0.000000 39 H 6.282679 4.951682 4.298159 0.000000 40 H 4.744357 4.292281 4.950941 2.470237 0.000000 41 H 8.221588 8.815403 10.100084 7.352244 5.457147 42 H 11.091000 12.233428 13.910324 11.583522 9.503175 43 H 9.723065 11.144922 13.113505 11.541514 9.239415 44 H 6.056398 7.087497 9.033006 8.286878 6.107786 45 H 4.864520 5.513170 7.319018 6.656148 4.598669 46 H 5.799084 6.885519 8.468988 6.399554 4.061869 47 H 5.351733 6.962985 8.869538 7.555303 5.164340 48 H 6.691927 8.110879 9.929654 8.105674 5.719884 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478590 5.974384 4.513721 0.000000 45 H 4.571400 7.186901 6.069416 1.770147 0.000000 46 H 3.490850 6.387396 6.050847 4.763312 4.411461 47 H 4.893556 6.870283 5.983379 4.909283 4.829054 48 H 3.557914 5.131729 4.545113 4.417894 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724517 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4534777304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000009 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3124 1509. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000086 0.000000679 0.000000275 2 9 0.000000335 0.000001120 0.000000670 3 9 -0.000000355 0.000000416 -0.000000063 4 8 -0.000000137 0.000000006 -0.000000161 5 7 0.000000713 -0.000000243 0.000000459 6 7 0.000000657 -0.000000628 0.000000150 7 7 0.000001127 -0.000000528 0.000000420 8 7 -0.000000223 0.000000051 -0.000000086 9 7 -0.000000442 -0.000002118 -0.000001086 10 6 0.000000877 -0.000000659 0.000000310 11 6 0.000000792 -0.000000126 0.000000576 12 6 0.000000567 0.000000314 0.000000398 13 6 0.000000071 0.000000175 0.000000237 14 6 -0.000000162 0.000000726 0.000000137 15 6 -0.000000684 0.000000830 -0.000000120 16 6 -0.000000027 0.000000393 0.000000144 17 6 -0.000000059 0.000000236 0.000000067 18 6 -0.000000186 -0.000000067 -0.000000157 19 6 -0.000000506 -0.000001703 -0.000001030 20 6 -0.000000260 -0.000000496 -0.000000386 21 6 -0.000000108 -0.000000687 -0.000000281 22 6 -0.000000210 -0.000001080 -0.000000521 23 6 -0.000000272 -0.000001380 -0.000000712 24 6 -0.000000498 -0.000001150 -0.000000775 25 6 -0.000000397 -0.000000749 -0.000000585 26 6 0.000000052 0.000000561 0.000000185 27 6 -0.000000165 0.000000373 0.000000057 28 6 -0.000000202 0.000000601 0.000000062 29 6 -0.000000012 0.000000952 0.000000377 30 6 0.000000144 0.000001126 0.000000547 31 6 0.000000173 0.000000916 0.000000389 32 1 0.000000977 -0.000001134 0.000000198 33 1 0.000000927 0.000000223 0.000000659 34 1 -0.000000193 -0.000000139 -0.000000146 35 1 0.000000020 0.000000956 0.000000337 36 1 -0.000000065 0.000000238 0.000000063 37 1 0.000000065 -0.000000520 -0.000000157 38 1 -0.000000073 -0.000001226 -0.000000517 39 1 -0.000000634 -0.000001338 -0.000000945 40 1 -0.000000515 -0.000000621 -0.000000564 41 1 -0.000000295 0.000000098 -0.000000136 42 1 -0.000000043 0.000001102 0.000000398 43 1 0.000000275 0.000001420 0.000000737 44 1 0.000000632 0.000000436 0.000000588 45 1 0.000000471 0.000000032 0.000000331 46 1 -0.000000704 0.000000564 -0.000000229 47 1 -0.000000715 0.000001031 -0.000000088 48 1 -0.000000643 0.000001017 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002118 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000024 Search for a local minimum. Step number 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 98 159 DE= -3.00D-11 DEPred=-5.98D-11 R= 5.02D-01 Trust test= 5.02D-01 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00285 0.00326 0.00453 0.00561 0.00683 Eigenvalues --- 0.00890 0.01065 0.01338 0.01638 0.01675 Eigenvalues --- 0.01847 0.01976 0.02125 0.02138 0.02166 Eigenvalues --- 0.02178 0.02193 0.02223 0.02232 0.02238 Eigenvalues --- 0.02244 0.02255 0.02265 0.02275 0.02287 Eigenvalues --- 0.02298 0.02313 0.02331 0.02391 0.02524 Eigenvalues --- 0.02555 0.03056 0.03307 0.03589 0.04418 Eigenvalues --- 0.04828 0.05147 0.05309 0.05533 0.05586 Eigenvalues --- 0.05760 0.06001 0.06740 0.07068 0.07460 Eigenvalues --- 0.08473 0.08538 0.08822 0.09815 0.12967 Eigenvalues --- 0.15124 0.15743 0.15958 0.15963 0.15986 Eigenvalues --- 0.15999 0.16001 0.16004 0.16005 0.16019 Eigenvalues --- 0.16038 0.16138 0.16704 0.17435 0.18240 Eigenvalues --- 0.19535 0.19686 0.21873 0.22016 0.22389 Eigenvalues --- 0.22714 0.23078 0.23333 0.23668 0.23975 Eigenvalues --- 0.24149 0.24630 0.24966 0.25008 0.25049 Eigenvalues --- 0.25317 0.25726 0.25832 0.26508 0.27119 Eigenvalues --- 0.28692 0.29471 0.30129 0.30468 0.32639 Eigenvalues --- 0.33095 0.33806 0.34321 0.34635 0.34722 Eigenvalues --- 0.34837 0.35041 0.35160 0.35270 0.35526 Eigenvalues --- 0.35544 0.35583 0.35603 0.35713 0.35756 Eigenvalues --- 0.35983 0.36077 0.36207 0.36469 0.37350 Eigenvalues --- 0.38806 0.40870 0.42080 0.42748 0.43429 Eigenvalues --- 0.43714 0.44398 0.46003 0.46146 0.46765 Eigenvalues --- 0.47305 0.47385 0.47706 0.47864 0.48442 Eigenvalues --- 0.48769 0.48969 0.51886 0.52085 0.52230 Eigenvalues --- 0.52968 0.54031 0.55853 0.59886 0.63185 Eigenvalues --- 0.67008 0.72556 1.31141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-5.28617326D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.85063411D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 -0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 -0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 -0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 -0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 -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 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.323640D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978057 7.926408 6.673587 2 9 0 -1.989416 10.819166 2.821709 3 9 0 2.367571 9.376283 -0.054892 4 8 0 1.084481 8.418442 4.469835 5 7 0 1.125873 11.197407 5.089307 6 7 0 2.143097 10.918411 5.935864 7 7 0 2.702435 12.622696 4.566926 8 7 0 -0.492323 7.381532 6.489977 9 7 0 3.769274 4.254737 11.990181 10 6 0 3.060288 11.796362 5.583940 11 6 0 1.480557 12.212785 4.284066 12 6 0 -0.101832 10.427946 5.115859 13 6 0 -0.055093 9.191359 4.179646 14 6 0 -1.351172 8.339220 4.373844 15 6 0 -1.368880 7.117871 3.443961 16 6 0 -1.478314 7.879553 5.803319 17 6 0 -2.193846 7.228686 8.034134 18 6 0 -0.874524 7.012764 7.765486 19 6 0 2.985385 4.722554 11.278677 20 6 0 0.121030 6.429869 8.682281 21 6 0 -0.114490 6.371358 10.060183 22 6 0 0.818187 5.810051 10.914167 23 6 0 2.013894 5.301909 10.397290 24 6 0 2.264452 5.361993 9.023825 25 6 0 1.322526 5.922477 8.178017 26 6 0 0.069753 9.649394 2.729937 27 6 0 1.178921 9.295019 1.966152 28 6 0 1.283336 9.734474 0.658319 29 6 0 0.320491 10.524936 0.057867 30 6 0 -0.791307 10.885720 0.808377 31 6 0 -0.893043 10.445741 2.114684 32 1 0 4.018738 11.847716 6.081355 33 1 0 0.825725 12.618009 3.526308 34 1 0 0.912955 7.973629 5.322936 35 1 0 -2.207704 8.974699 4.140635 36 1 0 -2.744113 7.002894 8.934743 37 1 0 -1.027603 6.782096 10.475280 38 1 0 0.628829 5.770796 11.980412 39 1 0 3.191758 4.967854 8.624692 40 1 0 1.511324 5.963706 7.112578 41 1 0 1.953978 8.677620 2.398861 42 1 0 0.440836 10.847481 -0.969072 43 1 0 -1.579813 11.502655 0.394568 44 1 0 -0.929715 11.081082 4.841288 45 1 0 -0.240085 10.104671 6.146835 46 1 0 -0.486705 6.499198 3.616869 47 1 0 -2.259821 6.513975 3.627444 48 1 0 -1.377196 7.427804 2.397706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917563 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647885 4.234222 4.799681 0.000000 5 N 5.481936 3.871704 5.596525 2.847473 0.000000 6 N 5.976833 5.175469 6.190130 3.085409 1.352495 7 N 7.665581 5.320899 5.657962 4.505880 2.188579 8 N 2.551367 5.245456 7.415750 2.764502 4.375082 9 N 9.342046 12.661561 13.163541 9.005563 10.139541 10 C 7.254342 5.838180 6.175198 4.068831 2.084555 11 C 6.630391 4.015143 5.259191 3.819479 1.343580 12 C 4.117873 2.996523 5.825858 2.421320 1.449150 13 C 4.045190 2.869730 4.882091 1.407210 2.499279 14 C 2.847101 2.994430 5.875224 2.438831 3.849270 15 C 3.697792 3.804189 5.594950 2.960217 5.057032 16 C 1.734587 4.218122 7.165868 2.938792 4.277822 17 C 1.718397 6.332671 9.531582 4.986700 5.953427 18 C 2.540047 6.338188 8.789524 4.083497 5.354883 19 C 8.187440 11.551521 12.267383 7.977052 9.148213 20 C 3.984823 7.620119 9.490337 4.756822 6.053808 21 C 4.699705 8.700222 10.839970 6.072897 7.038385 22 C 6.072310 9.922790 11.637821 6.957301 7.940231 23 C 6.758219 10.190979 11.223802 6.761014 7.982491 24 C 6.291561 9.292060 9.927148 5.610083 7.129435 25 C 4.977355 7.977254 8.988977 4.476285 6.115856 26 C 5.273538 2.370014 3.620750 2.360542 3.013032 27 C 6.427558 3.618475 2.346085 2.654380 3.657320 28 C 7.590258 4.070346 1.346305 4.037219 4.668899 29 C 7.835848 3.614009 2.350033 4.948380 5.139674 30 C 6.923878 2.343800 3.605848 4.797116 4.700967 31 C 5.610518 1.356969 4.059853 3.683378 3.672792 32 H 8.042546 6.912389 6.818201 4.792367 3.126616 33 H 6.810671 3.414280 5.070608 4.312025 2.133346 34 H 4.119036 4.772523 5.744944 0.977273 3.239238 35 H 2.847490 2.277998 6.220680 3.355037 4.117420 36 H 2.453657 7.245874 10.610176 6.049571 6.881723 37 H 4.423414 8.706330 11.364047 6.572968 7.289797 38 H 6.768949 10.780681 12.683506 7.976617 8.785356 39 H 7.115227 9.734322 9.769786 5.797414 7.454808 40 H 4.919293 7.364932 7.984452 3.632081 5.624396 41 H 6.569823 4.507258 2.584588 2.261003 3.778040 42 H 8.867453 4.502992 2.590840 5.991345 6.107019 43 H 7.360075 2.554592 4.506142 5.763561 5.427199 44 H 4.183897 2.295706 6.144185 3.359258 2.073761 45 H 3.538190 3.824543 6.766967 2.722163 2.044084 46 H 4.193719 4.642472 5.468670 2.622914 5.180893 47 H 3.433629 4.388280 6.570020 3.939666 5.961082 48 H 4.592877 3.472165 4.882120 3.366740 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445446 6.432294 0.000000 9 N 9.148976 11.236797 7.628257 0.000000 10 C 1.317531 1.358383 5.738699 9.920619 0.000000 11 C 2.200636 1.319478 5.665625 11.311629 2.087733 12 C 2.439810 3.603078 3.364717 10.017499 3.477164 13 C 3.301371 4.419052 2.967200 10.000024 4.296939 14 C 4.615415 5.900609 2.476451 10.045425 5.733860 15 C 5.743489 6.938282 3.180580 10.374779 6.788617 16 C 4.729360 6.442417 1.300655 8.885592 5.999035 17 C 6.068434 8.067865 2.302816 7.749419 7.380585 18 C 5.263805 7.382193 1.381662 6.857085 6.566940 19 C 8.224582 10.370145 6.488163 1.157399 9.081541 20 C 5.637248 7.870890 2.467399 5.383595 6.858440 21 C 6.540825 8.785793 3.729555 4.825826 7.716646 22 C 7.254945 9.500000 4.874469 3.505099 8.323116 23 C 7.173989 9.384091 5.086556 2.591376 8.151147 24 C 6.357988 8.530743 4.254260 3.505678 7.339432 25 C 5.537143 7.735443 2.876108 4.827062 6.652186 26 C 4.023323 4.375622 4.426854 11.337588 4.658123 27 C 4.395867 4.489828 5.188399 11.515013 4.783791 28 C 5.476621 5.062892 6.534336 12.830374 5.627671 29 C 6.166649 5.514151 7.205116 13.913649 6.297658 30 C 5.907869 5.417565 6.682014 13.776850 6.202424 31 C 4.903363 4.866218 5.356598 12.553532 5.430353 32 H 2.098287 2.150987 6.361089 9.624437 1.081058 33 H 3.229561 2.145914 6.159649 12.257485 3.146780 34 H 3.249719 5.038613 1.920252 8.151127 4.392318 35 H 5.092183 6.131808 3.316643 10.936987 6.147898 36 H 6.943297 8.962415 3.345266 7.701446 8.239920 37 H 6.911494 9.106835 4.065524 5.629609 8.110421 38 H 8.082544 10.305734 5.830636 3.487252 9.117800 39 H 6.613518 8.677644 4.894415 3.488349 7.476094 40 H 5.131559 7.227810 2.532284 5.640029 6.225424 41 H 4.191337 4.563367 4.939784 10.716838 4.592952 42 H 7.112022 6.238068 8.277741 14.915932 7.120665 43 H 6.701295 6.082821 7.437762 14.683436 6.967524 44 H 3.265996 3.955295 4.073838 10.944686 4.121077 45 H 2.527101 4.182701 2.756240 9.189199 3.751151 46 H 5.641191 6.969250 3.005544 9.657293 6.671617 47 H 6.641802 7.926101 3.474305 10.554123 7.748228 48 H 6.090596 6.952396 4.187103 11.338876 6.994831 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390890 1.551717 0.000000 14 C 4.799089 2.544448 1.563226 0.000000 15 C 5.897730 3.918833 2.562542 1.535152 0.000000 16 C 5.462595 2.976845 2.526402 1.506936 2.481674 17 C 7.239164 4.809170 4.825291 3.916773 4.665034 18 C 6.686323 4.391019 4.275044 3.672863 4.350979 19 C 10.358216 8.947778 8.922498 8.919794 9.277928 20 C 7.391530 5.362243 5.284938 4.937168 5.489369 21 C 8.368391 6.395499 6.522013 6.142989 6.775336 22 C 9.240778 7.469389 7.586148 7.340207 7.892885 23 C 9.242087 7.658072 7.620212 7.538623 7.942900 24 C 8.367386 6.821684 6.596242 6.599920 6.886152 25 C 7.399717 5.630708 5.345129 5.240329 5.575296 26 C 3.313104 2.515593 1.525463 2.537325 2.998017 27 C 3.738592 3.583923 2.536354 3.621036 3.662674 28 C 4.396243 4.719031 3.806062 4.763664 4.651953 29 C 4.696311 5.076519 4.348396 5.118542 5.091925 30 C 4.359229 4.386267 3.844259 4.417088 4.634283 31 C 3.669146 3.103768 2.557283 3.122678 3.614985 32 H 3.131435 4.463971 5.221957 6.637852 7.638961 33 H 1.080374 2.860666 3.597863 4.874960 5.922380 34 H 4.401348 2.663897 1.930569 2.482077 3.077278 35 H 4.910096 2.738190 2.163838 1.091726 2.153322 36 H 8.162083 5.770312 5.884824 4.952560 5.661552 37 H 8.608971 6.547723 6.810678 6.305304 7.047600 38 H 10.072656 8.327364 8.545171 8.269044 8.869974 39 H 8.617324 7.278204 6.938190 7.076301 7.229244 40 H 6.859476 5.149621 4.633951 4.619265 4.804833 41 H 4.034292 3.830415 2.733403 3.865112 3.816600 42 H 5.526348 6.123470 5.431204 6.168421 6.054744 43 H 4.999834 5.062609 4.689741 5.088638 5.345056 44 H 2.720415 1.089663 2.184900 2.813173 4.225214 45 H 3.297676 1.089281 2.176740 2.737669 4.183382 46 H 6.079502 4.222577 2.784015 2.169331 1.091277 47 H 6.848212 4.710781 3.511999 2.171237 1.091848 48 H 5.883974 4.244498 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717580 3.027145 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933605 3.763194 2.452139 2.418940 25 C 4.161015 3.753899 2.487154 3.717392 1.398328 26 C 3.869693 6.254456 5.761965 10.288616 6.767449 27 C 4.877324 7.243321 6.561829 10.530616 7.377981 28 C 6.126864 8.530675 7.910493 11.866268 8.755303 29 C 6.576014 8.989327 8.553994 12.910301 9.549339 30 C 5.870133 8.219038 7.962920 12.723019 9.093147 31 C 4.531433 6.861590 6.611901 11.479365 7.764592 32 H 6.785367 7.984046 7.082167 8.879635 7.163101 33 H 5.739890 7.647425 7.230509 11.273933 8.085402 34 H 2.440857 4.190197 3.175594 7.094738 3.780944 35 H 2.120347 4.267093 4.331986 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820247 2.742036 2.723899 4.581619 2.158303 38 H 6.858818 5.066167 4.644152 2.672938 3.401457 39 H 6.184473 5.870677 4.631904 2.673275 3.401496 40 H 3.784516 4.022154 2.686835 4.590174 2.148067 41 H 4.899783 7.145639 6.290695 9.775351 6.920509 42 H 7.639176 10.054598 9.629524 13.928274 10.619142 43 H 6.510895 8.775352 8.659503 13.611562 9.864695 44 H 3.387662 5.160741 5.010509 9.858948 6.122995 45 H 2.569507 3.956054 3.547173 8.105963 4.479180 46 H 2.769337 4.791525 4.198235 8.597393 5.102209 47 H 2.685141 4.464759 4.392178 9.447896 5.588103 48 H 3.436932 5.698762 5.407218 10.257785 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031935 9.070961 9.025997 7.925373 6.718700 27 C 8.702531 9.609480 9.366226 8.152166 7.069790 28 C 10.082634 10.990900 10.725153 9.490146 8.430820 29 C 10.839177 11.846396 11.706891 10.527268 9.387415 30 C 10.316660 11.422779 11.445320 10.360638 9.133109 31 C 8.963129 10.092018 10.174028 9.140595 7.882428 32 H 7.931276 8.369767 8.092854 7.334865 6.839153 33 H 9.088244 10.046333 10.106803 9.216420 8.167947 34 H 5.105333 5.995992 5.839454 4.726919 3.539275 35 H 6.797056 8.065466 8.393867 7.543034 6.170822 36 H 2.929227 4.246289 5.260325 5.271263 4.275217 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263974 9.056678 8.681814 7.414845 6.433366 42 H 11.915894 12.912376 12.744492 11.544442 10.426039 43 H 11.040901 12.199103 12.305220 11.267217 10.007200 44 H 7.076931 8.229143 8.540072 7.772020 6.543513 45 H 5.409962 6.503165 6.798037 6.086277 4.904916 46 H 6.455322 7.445013 7.325340 6.172298 4.940647 47 H 6.782545 7.941408 8.097194 7.135617 5.821580 48 H 7.837351 8.942424 8.944958 7.838025 6.554885 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626643 5.613887 6.430983 7.190910 7.201824 33 H 3.165182 3.687966 4.092620 4.082437 3.605935 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762625 4.037352 4.989103 5.046187 4.094158 36 H 7.308996 8.318971 9.601097 10.029731 9.215618 37 H 8.331623 9.142691 10.508554 11.151175 10.504503 38 H 10.046262 10.630529 12.013697 12.839159 12.369058 39 H 8.149348 8.192193 9.477650 10.607348 10.582095 40 H 5.905079 6.139530 7.478511 8.484801 8.322937 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739794 3.987828 4.920181 4.975282 4.040012 45 H 3.460993 4.488566 5.708036 6.129144 5.423378 46 H 3.319643 3.649081 4.727904 5.433658 5.217470 47 H 4.007903 4.724303 5.633940 5.957155 5.405167 48 H 2.671984 3.194755 3.927420 4.236651 3.850508 31 32 33 34 35 31 C 0.000000 32 H 6.467272 0.000000 33 H 3.108953 4.161364 0.000000 34 H 4.434619 5.022912 4.980537 0.000000 35 H 2.827857 7.126655 4.780460 3.484033 0.000000 36 H 7.860843 8.794901 8.574638 5.230833 5.211451 37 H 9.129073 8.392416 9.261799 5.633131 6.806458 38 H 11.022875 9.122462 10.880945 7.018204 8.931574 39 H 9.437851 7.381393 9.492971 5.012905 8.081817 40 H 7.130817 6.478590 7.590199 2.756928 5.632911 41 H 3.363411 5.279537 4.250971 3.182695 4.521243 42 H 3.383811 7.969340 4.846787 6.933346 6.052370 43 H 2.132492 7.987640 4.103464 6.554138 4.562656 44 H 2.799888 5.158748 2.678224 3.644679 2.561449 45 H 4.098893 4.602181 3.784175 2.559229 3.028729 46 H 4.242272 7.414807 6.258636 2.653989 3.060111 47 H 4.428917 8.595974 6.840325 3.882239 2.514208 48 H 3.069600 7.888029 5.750202 3.754955 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316984 0.000000 38 H 4.708598 2.455996 0.000000 39 H 6.282681 4.951682 4.298159 0.000000 40 H 4.744358 4.292282 4.950941 2.470237 0.000000 41 H 8.221589 8.815407 10.100088 7.352240 5.457142 42 H 11.091001 12.233432 13.910327 11.583518 9.503171 43 H 9.723067 11.144926 13.113507 11.541510 9.239412 44 H 6.056404 7.087505 9.033011 8.286871 6.107779 45 H 4.864525 5.513177 7.319023 6.656141 4.598661 46 H 5.799084 6.885521 8.468992 6.399562 4.061877 47 H 5.351728 6.962981 8.869536 7.555308 5.164347 48 H 6.691925 8.110879 9.929656 8.105681 5.719891 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478590 5.974384 4.513720 0.000000 45 H 4.571401 7.186902 6.069416 1.770147 0.000000 46 H 3.490845 6.387390 6.050843 4.763310 4.411461 47 H 4.893554 6.870282 5.983379 4.909284 4.829053 48 H 3.557916 5.131727 4.545110 4.417893 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299189 0.0724517 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4534105960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000000 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3133 1661. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1333 708. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000110 0.000000757 0.000000279 2 9 0.000000348 0.000001091 0.000000651 3 9 -0.000000349 0.000000423 -0.000000057 4 8 -0.000000146 -0.000000012 -0.000000086 5 7 0.000000773 -0.000000177 0.000000433 6 7 0.000000551 -0.000000545 0.000000093 7 7 0.000001117 -0.000000407 0.000000486 8 7 -0.000000283 -0.000000038 -0.000000038 9 7 -0.000000429 -0.000002139 -0.000001081 10 6 0.000000957 -0.000000794 0.000000328 11 6 0.000000765 -0.000000261 0.000000580 12 6 0.000000580 0.000000256 0.000000392 13 6 0.000000087 0.000000320 0.000000180 14 6 -0.000000231 0.000000628 0.000000100 15 6 -0.000000592 0.000000828 -0.000000069 16 6 -0.000000002 0.000000366 0.000000128 17 6 -0.000000080 0.000000264 0.000000084 18 6 -0.000000102 -0.000000011 -0.000000347 19 6 -0.000000580 -0.000001655 -0.000001084 20 6 -0.000000245 -0.000000510 -0.000000323 21 6 -0.000000095 -0.000000645 -0.000000320 22 6 -0.000000053 -0.000001100 -0.000000542 23 6 -0.000000298 -0.000001372 -0.000000697 24 6 -0.000000524 -0.000001211 -0.000000685 25 6 -0.000000421 -0.000000789 -0.000000577 26 6 -0.000000009 0.000000555 0.000000241 27 6 -0.000000119 0.000000388 0.000000021 28 6 -0.000000186 0.000000596 0.000000106 29 6 -0.000000040 0.000000955 0.000000368 30 6 0.000000172 0.000001114 0.000000516 31 6 0.000000144 0.000000952 0.000000459 32 1 0.000000993 -0.000001107 0.000000198 33 1 0.000000913 0.000000222 0.000000644 34 1 -0.000000166 -0.000000143 -0.000000165 35 1 -0.000000027 0.000000944 0.000000350 36 1 -0.000000050 0.000000253 0.000000071 37 1 0.000000073 -0.000000469 -0.000000159 38 1 -0.000000051 -0.000001190 -0.000000521 39 1 -0.000000674 -0.000001377 -0.000000942 40 1 -0.000000552 -0.000000643 -0.000000574 41 1 -0.000000278 0.000000100 -0.000000140 42 1 -0.000000048 0.000001103 0.000000404 43 1 0.000000277 0.000001408 0.000000731 44 1 0.000000627 0.000000443 0.000000578 45 1 0.000000500 0.000000033 0.000000329 46 1 -0.000000750 0.000000547 -0.000000259 47 1 -0.000000755 0.000001029 -0.000000080 48 1 -0.000000631 0.000001015 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002139 RMS 0.000000615 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 0.000000076 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 98 160 Trust test= 0.00D+00 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00243 0.00312 0.00451 0.00535 0.00571 Eigenvalues --- 0.00889 0.01053 0.01338 0.01603 0.01674 Eigenvalues --- 0.01845 0.01976 0.02125 0.02137 0.02163 Eigenvalues --- 0.02178 0.02193 0.02223 0.02232 0.02238 Eigenvalues --- 0.02244 0.02255 0.02265 0.02275 0.02287 Eigenvalues --- 0.02298 0.02310 0.02322 0.02377 0.02524 Eigenvalues --- 0.02545 0.03054 0.03312 0.03588 0.04418 Eigenvalues --- 0.04825 0.05098 0.05313 0.05533 0.05584 Eigenvalues --- 0.05759 0.05988 0.06740 0.07066 0.07402 Eigenvalues --- 0.08473 0.08538 0.08853 0.09848 0.12970 Eigenvalues --- 0.15122 0.15745 0.15961 0.15965 0.15986 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16019 Eigenvalues --- 0.16038 0.16141 0.16732 0.17443 0.18302 Eigenvalues --- 0.19556 0.19654 0.21866 0.22016 0.22429 Eigenvalues --- 0.22653 0.23068 0.23324 0.23684 0.23981 Eigenvalues --- 0.24149 0.24628 0.24966 0.25007 0.25049 Eigenvalues --- 0.25317 0.25685 0.25832 0.26524 0.27158 Eigenvalues --- 0.28685 0.29467 0.30125 0.30470 0.32769 Eigenvalues --- 0.33095 0.33804 0.34336 0.34635 0.34723 Eigenvalues --- 0.34838 0.35044 0.35189 0.35269 0.35526 Eigenvalues --- 0.35545 0.35584 0.35603 0.35728 0.35756 Eigenvalues --- 0.35983 0.36078 0.36206 0.36493 0.37360 Eigenvalues --- 0.38917 0.40878 0.42133 0.42747 0.43472 Eigenvalues --- 0.43752 0.44424 0.46009 0.46147 0.46766 Eigenvalues --- 0.47306 0.47384 0.47711 0.47878 0.48442 Eigenvalues --- 0.48779 0.48968 0.51910 0.52216 0.52242 Eigenvalues --- 0.52974 0.54103 0.55871 0.59892 0.63182 Eigenvalues --- 0.67039 0.75140 1.31218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.43716298D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42511130D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 -0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 -0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84770 0.00000 0.00000 -0.00000 -0.00000 2.84769 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06221 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 -0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 -0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 -0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 0.00000 0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 -0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 0.00000 0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 -0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 -0.00000 0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 0.00000 0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 -0.00000 0.00000 0.00000 0.00000 1.86985 A24 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A25 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A26 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A27 1.94766 0.00000 0.00000 -0.00000 -0.00000 1.94766 A28 1.93272 -0.00000 0.00000 -0.00001 -0.00001 1.93271 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90810 A31 1.90145 -0.00000 0.00000 -0.00000 -0.00000 1.90145 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92382 -0.00000 0.00000 0.00000 0.00000 1.92383 A34 1.92587 0.00000 0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A37 1.89557 0.00000 0.00000 -0.00000 -0.00000 1.89557 A38 1.88809 -0.00000 0.00000 -0.00000 -0.00000 1.88809 A39 1.98330 0.00000 0.00000 0.00000 0.00000 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0.01492 D103 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00017 D104 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D105 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D106 3.12677 -0.00000 0.00000 -0.00000 -0.00000 3.12677 D107 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D110 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D112 3.14118 0.00000 0.00000 -0.00000 -0.00000 3.14118 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000394 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-6.103770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978029 7.926487 6.673612 2 9 0 -1.989428 10.819132 2.821688 3 9 0 2.367609 9.376313 -0.054868 4 8 0 1.084492 8.418465 4.469851 5 7 0 1.125836 11.197438 5.089301 6 7 0 2.143059 10.918463 5.935865 7 7 0 2.702372 12.622758 4.566929 8 7 0 -0.492318 7.381514 6.489972 9 7 0 3.769248 4.254637 11.990150 10 6 0 3.060237 11.796429 5.583945 11 6 0 1.480505 12.212821 4.284061 12 6 0 -0.101856 10.427953 5.115854 13 6 0 -0.055091 9.191364 4.179647 14 6 0 -1.351160 8.339203 4.373840 15 6 0 -1.368833 7.117842 3.443973 16 6 0 -1.478303 7.879559 5.803320 17 6 0 -2.193822 7.228762 8.034159 18 6 0 -0.874511 7.012785 7.765493 19 6 0 2.985365 4.722475 11.278653 20 6 0 0.121035 6.429866 8.682281 21 6 0 -0.114442 6.371431 10.060193 22 6 0 0.818228 5.810099 10.914170 23 6 0 2.013882 5.301856 10.397274 24 6 0 2.264398 5.361864 9.023798 25 6 0 1.322480 5.922373 8.177998 26 6 0 0.069760 9.649393 2.729938 27 6 0 1.178941 9.295035 1.966165 28 6 0 1.283362 9.734487 0.658332 29 6 0 0.320508 10.524929 0.057868 30 6 0 -0.791303 10.885697 0.808366 31 6 0 -0.893043 10.445722 2.114675 32 1 0 4.018684 11.847804 6.081364 33 1 0 0.825668 12.618030 3.526299 34 1 0 0.912961 7.973637 5.322943 35 1 0 -2.207700 8.974663 4.140613 36 1 0 -2.744079 7.003004 8.934782 37 1 0 -1.027514 6.782249 10.475303 38 1 0 0.628904 5.770903 11.980423 39 1 0 3.191663 4.967645 8.624651 40 1 0 1.511242 5.963547 7.112550 41 1 0 1.954006 8.677650 2.398882 42 1 0 0.440856 10.847472 -0.969072 43 1 0 -1.579816 11.502617 0.394547 44 1 0 -0.929750 11.081072 4.841278 45 1 0 -0.240102 10.104681 6.146832 46 1 0 -0.486656 6.499179 3.616906 47 1 0 -2.259772 6.513940 3.627445 48 1 0 -1.377132 7.427764 2.397715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917525 0.000000 3 F 8.714946 5.416648 0.000000 4 O 4.647869 4.234222 4.799681 0.000000 5 N 5.481867 3.871699 5.596514 2.847476 0.000000 6 N 5.976767 5.175463 6.190115 3.085410 1.352494 7 N 7.665509 5.320895 5.657957 4.505889 2.188579 8 N 2.551367 5.245462 7.415749 2.764505 4.375108 9 N 9.342045 12.661582 13.163533 9.005569 10.139617 10 C 7.254273 5.838175 6.175185 4.068834 2.084555 11 C 6.630320 4.015139 5.259186 3.819487 1.343579 12 C 4.117804 2.996523 5.825854 2.421318 1.449151 13 C 4.045163 2.869729 4.882090 1.407210 2.499278 14 C 2.847102 2.994431 5.875227 2.438832 3.849272 15 C 3.697835 3.804199 5.594960 2.960211 5.057032 16 C 1.734585 4.218113 7.165870 2.938789 4.277813 17 C 1.718397 6.332646 9.531579 4.986685 5.953377 18 C 2.540047 6.338181 8.789520 4.083490 5.354877 19 C 8.187439 11.551539 12.267376 7.977058 9.148282 20 C 3.984823 7.620122 9.490333 4.756821 6.053830 21 C 4.699708 8.700206 10.839943 6.072867 7.038352 22 C 6.072313 9.922782 11.637794 6.957278 7.940222 23 C 6.758219 10.190993 11.223796 6.761018 7.982549 24 C 6.291558 9.292093 9.927166 5.610118 7.129552 25 C 4.977351 7.977283 8.988998 4.476323 6.115965 26 C 5.273518 2.370014 3.620750 2.360542 3.013027 27 C 6.427549 3.618475 2.346084 2.654381 3.657313 28 C 7.590251 4.070346 1.346305 4.037219 4.668889 29 C 7.835836 3.614009 2.350033 4.948380 5.139664 30 C 6.923858 2.343800 3.605848 4.797115 4.700958 31 C 5.610492 1.356968 4.059853 3.683378 3.672785 32 H 8.042479 6.912385 6.818186 4.792371 3.126617 33 H 6.810600 3.414275 5.070608 4.312033 2.133345 34 H 4.119021 4.772524 5.744941 0.977272 3.239259 35 H 2.847484 2.277997 6.220678 3.355039 4.117426 36 H 2.453659 7.245844 10.610173 6.049554 6.881660 37 H 4.423419 8.706293 11.364001 6.572916 7.289706 38 H 6.768954 10.780663 12.683465 7.976580 8.785316 39 H 7.115223 9.734372 9.769824 5.797473 7.454975 40 H 4.919284 7.364978 7.984498 3.632161 5.624561 41 H 6.569820 4.507259 2.584587 2.261005 3.778035 42 H 8.867443 4.502992 2.590841 5.991345 6.107009 43 H 7.360052 2.554593 4.506141 5.763561 5.427191 44 H 4.183815 2.295708 6.144187 3.359257 2.073762 45 H 3.538117 3.824548 6.766961 2.722158 2.044083 46 H 4.193757 4.642488 5.468698 2.622915 5.180899 47 H 3.433703 4.388282 6.570028 3.939666 5.961083 48 H 4.592918 3.472181 4.882120 3.366724 5.264971 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445476 6.432323 0.000000 9 N 9.149068 11.236898 7.628255 0.000000 10 C 1.317530 1.358384 5.738729 9.920725 0.000000 11 C 2.200635 1.319478 5.665651 11.311713 2.087734 12 C 2.439808 3.603080 3.364736 10.017546 3.477164 13 C 3.301369 4.419056 2.967208 10.000040 4.296939 14 C 4.615417 5.900614 2.476447 10.045418 5.733863 15 C 5.743486 6.938288 3.180551 10.374727 6.788616 16 C 4.729353 6.442410 1.300656 8.885590 5.999029 17 C 6.068383 8.067812 2.302816 7.749418 7.380533 18 C 5.263801 7.382189 1.381661 6.857085 6.566936 19 C 8.224666 10.370236 6.488161 1.157399 9.081638 20 C 5.637277 7.870917 2.467398 5.383594 6.858469 21 C 6.540787 8.785754 3.729549 4.825827 7.716605 22 C 7.254935 9.499989 4.874464 3.505099 8.323103 23 C 7.174060 9.384165 5.086554 2.591376 8.151226 24 C 6.358133 8.530890 4.254262 3.505677 7.339590 25 C 5.537276 7.735572 2.876112 4.827061 6.652326 26 C 4.023316 4.375624 4.426857 11.337598 4.658118 27 C 4.395857 4.489828 5.188400 11.515015 4.783783 28 C 5.476608 5.062888 6.534336 12.830374 5.627659 29 C 6.166637 5.514145 7.205117 13.913653 6.297647 30 C 5.907859 5.417559 6.682016 13.776861 6.202414 31 C 4.903355 4.866214 5.356601 12.553546 5.430346 32 H 2.098288 2.150986 6.361120 9.624560 1.081058 33 H 3.229560 2.145915 6.159671 12.257560 3.146781 34 H 3.249742 5.038639 1.920254 8.151134 4.392341 35 H 5.092190 6.131815 3.316647 10.936992 6.147904 36 H 6.943231 8.962344 3.345265 7.701444 8.239850 37 H 6.911389 9.106727 4.065515 5.629610 8.110308 38 H 8.082495 10.305681 5.830631 3.487251 9.117745 39 H 6.613726 8.677861 4.894419 3.488348 7.476327 40 H 5.131761 7.228006 2.532289 5.640031 6.225635 41 H 4.191328 4.563371 4.939786 10.716836 4.592946 42 H 7.112010 6.238061 8.277741 14.915934 7.120653 43 H 6.701286 6.082814 7.437765 14.683450 6.967515 44 H 3.265994 3.955297 4.073852 10.944733 4.121078 45 H 2.527095 4.182698 2.756265 9.189247 3.751145 46 H 5.641192 6.969266 3.005504 9.657221 6.671623 47 H 6.641803 7.926106 3.474282 10.554069 7.748230 48 H 6.090586 6.952396 4.187075 11.338817 6.994822 11 12 13 14 15 11 C 0.000000 12 C 2.526163 0.000000 13 C 3.390894 1.551716 0.000000 14 C 4.799094 2.544449 1.563228 0.000000 15 C 5.897735 3.918832 2.562543 1.535150 0.000000 16 C 5.462587 2.976832 2.526397 1.506935 2.481676 17 C 7.239113 4.809122 4.825271 3.916771 4.665053 18 C 6.686318 4.391008 4.275038 3.672858 4.350968 19 C 10.358292 8.947821 8.922512 8.919787 9.277878 20 C 7.391553 5.362255 5.284941 4.937163 5.489343 21 C 8.368356 6.395468 6.521991 6.142980 6.775322 22 C 9.240768 7.469377 7.586134 7.340199 7.892861 23 C 9.242148 7.658108 7.620224 7.538616 7.942856 24 C 8.367509 6.821762 6.596279 6.599917 6.886092 25 C 7.399828 5.630782 5.345167 5.240327 5.575240 26 C 3.313105 2.515592 1.525462 2.537326 2.998023 27 C 3.738591 3.583920 2.536353 3.621039 3.662682 28 C 4.396239 4.719028 3.806061 4.763667 4.651963 29 C 4.696305 5.076517 4.348395 5.118544 5.091937 30 C 4.359223 4.386265 3.844257 4.417090 4.634296 31 C 3.669142 3.103767 2.557282 3.122679 3.614996 32 H 3.131435 4.463971 5.221958 6.637857 7.638960 33 H 1.080375 2.860669 3.597867 4.874963 5.922388 34 H 4.401371 2.663908 1.930572 2.482071 3.077254 35 H 4.910102 2.738197 2.163841 1.091727 2.153321 36 H 8.162016 5.770254 5.884801 4.952559 5.661578 37 H 8.608876 6.547648 6.810633 6.305291 7.047603 38 H 10.072612 8.327330 8.545145 8.269033 8.869959 39 H 8.617503 7.278316 6.938247 7.076301 7.229170 40 H 6.859644 5.149738 4.634018 4.619266 4.804756 41 H 4.034295 3.830413 2.733403 3.865116 3.816605 42 H 5.526342 6.123467 5.431202 6.168423 6.054756 43 H 4.999827 5.062609 4.689740 5.088639 5.345069 44 H 2.720418 1.089663 2.184899 2.813171 4.225216 45 H 3.297675 1.089281 2.176740 2.737675 4.183382 46 H 6.079517 4.222580 2.784023 2.169333 1.091277 47 H 6.848216 4.710781 3.512000 2.171236 1.091848 48 H 5.883975 4.244495 2.834318 2.176342 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431490 0.000000 18 C 2.228448 1.363601 0.000000 19 C 7.737621 6.605466 5.699689 0.000000 20 C 3.598319 2.533151 1.473569 4.226195 0.000000 21 C 4.717577 3.027152 2.500938 3.716518 1.399109 22 C 5.973064 4.402216 3.771735 2.451991 2.418991 23 C 6.320152 5.196349 4.265720 1.433977 2.792218 24 C 5.542389 4.933600 3.763193 2.452138 2.418939 25 C 4.161016 3.753894 2.487153 3.717392 1.398328 26 C 3.869689 6.254440 5.761958 10.288625 6.767449 27 C 4.877323 7.243312 6.561824 10.530617 7.377978 28 C 6.126864 8.530668 7.910488 11.866267 8.755300 29 C 6.576012 8.989316 8.553988 12.910305 9.549337 30 C 5.870129 8.219022 7.962914 12.723028 9.093147 31 C 4.531427 6.861571 6.611894 11.479377 7.764593 32 H 6.785363 7.983996 7.082165 8.879746 7.163134 33 H 5.739880 7.647375 7.230502 11.274000 8.085421 34 H 2.440852 4.190182 3.175586 7.094744 3.780942 35 H 2.120347 4.267091 4.331987 9.797992 5.703135 36 H 3.489497 1.079292 2.205134 6.597051 2.932767 37 H 4.820240 2.742048 2.723899 4.581620 2.158302 38 H 6.858815 5.066174 4.644153 2.672937 3.401456 39 H 6.184475 5.870671 4.631903 2.673274 3.401495 40 H 3.784516 4.022142 2.686830 4.590176 2.148066 41 H 4.899785 7.145635 6.290691 9.775349 6.920507 42 H 7.639174 10.054589 9.629519 13.928276 10.619140 43 H 6.510890 8.775336 8.659497 13.611575 9.864696 44 H 3.387643 5.160685 5.010494 9.858990 6.123003 45 H 2.569496 3.956000 3.547162 8.106008 4.479194 46 H 2.769336 4.791538 4.198214 8.597324 5.102168 47 H 2.685152 4.464801 4.392178 9.447845 5.588083 48 H 3.436932 5.698780 5.407206 10.257730 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405697 1.398242 0.000000 24 C 2.784281 2.421947 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031911 9.070944 9.026003 7.925403 6.718731 27 C 8.702505 9.609458 9.366227 8.152192 7.069817 28 C 10.082608 10.990877 10.725151 9.490168 8.430843 29 C 10.839153 11.846377 11.706893 10.527291 9.387438 30 C 10.316639 11.422765 11.445327 10.360664 9.133135 31 C 8.963109 10.092005 10.174037 9.140625 7.882456 32 H 7.931234 8.369756 8.092945 7.335043 6.839307 33 H 9.088211 10.046324 10.106857 9.216528 8.168045 34 H 5.105307 5.995972 5.839459 4.726951 3.539312 35 H 6.797057 8.065468 8.393872 7.543042 6.170829 36 H 2.929237 4.246296 5.260322 5.271253 4.275207 37 H 1.083876 2.131770 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155117 3.403496 3.868129 39 H 3.868040 3.403648 2.154311 1.083766 2.145891 40 H 3.390844 3.867315 3.388199 2.140592 1.082823 41 H 8.263946 9.056653 8.681811 7.414869 6.433394 42 H 11.915871 12.912357 12.744492 11.544464 10.426061 43 H 11.040883 12.199092 12.305229 11.267245 10.007225 44 H 7.076901 8.229131 8.540106 7.772091 6.543578 45 H 5.409929 6.503153 6.798075 6.086359 4.904997 46 H 6.455294 7.444973 7.325276 6.172218 4.940571 47 H 6.782551 7.941399 8.097150 7.135546 5.821513 48 H 7.837334 8.942396 8.944910 7.837963 6.554829 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383636 0.000000 29 C 2.823013 2.427169 1.382912 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374712 2.713582 2.389443 1.382162 32 H 5.626639 5.613879 6.430970 7.190898 7.201814 33 H 3.165185 3.687970 4.092620 4.082435 3.605930 34 H 3.200441 3.617291 4.999639 5.880571 5.636135 35 H 2.762623 4.037351 4.989101 5.046184 4.094155 36 H 7.308978 8.318961 9.601089 10.029719 9.215600 37 H 8.331578 9.142645 10.508509 11.151133 10.504464 38 H 10.046232 10.630494 12.013661 12.839127 12.369032 39 H 8.149398 8.192239 9.477691 10.607390 10.582139 40 H 5.905135 6.139585 7.478559 8.484845 8.322981 41 H 2.145755 1.081264 2.143871 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163090 43 H 3.407285 3.867059 3.375448 2.163436 1.083323 44 H 2.739796 3.987829 4.920182 4.975284 4.040015 45 H 3.460992 4.488562 5.708031 6.129142 5.423379 46 H 3.319662 3.649105 4.727932 5.433685 5.217495 47 H 4.007905 4.724308 5.633947 5.957161 5.405171 48 H 2.671985 3.194753 3.927423 4.236661 3.850523 31 32 33 34 35 31 C 0.000000 32 H 6.467265 0.000000 33 H 3.108950 4.161365 0.000000 34 H 4.434618 5.022937 4.980556 0.000000 35 H 2.827855 7.126662 4.780463 3.484033 0.000000 36 H 7.860821 8.794831 8.574573 5.230818 5.211449 37 H 9.129032 8.392298 9.261711 5.633086 6.806454 38 H 11.022850 9.122402 10.880904 7.018173 8.931574 39 H 9.437899 7.381657 9.493130 5.012958 8.081826 40 H 7.130865 6.478819 7.590346 2.757008 5.632918 41 H 3.363412 5.279531 4.250977 3.182694 4.521243 42 H 3.383811 7.969326 4.846784 6.933344 6.052366 43 H 2.132492 7.987630 4.103458 6.554138 4.562653 44 H 2.799889 5.158748 2.678227 3.644687 2.561454 45 H 4.098894 4.602176 3.784176 2.559238 3.028745 46 H 4.242293 7.414812 6.258654 2.653963 3.060112 47 H 4.428921 8.595978 6.840328 3.882223 2.514202 48 H 3.069613 7.888019 5.750208 3.754925 2.473951 36 37 38 39 40 36 H 0.000000 37 H 2.317010 0.000000 38 H 4.708611 2.455998 0.000000 39 H 6.282667 4.951682 4.298158 0.000000 40 H 4.744340 4.292280 4.950941 2.470240 0.000000 41 H 8.221583 8.815360 10.100049 7.352287 5.457202 42 H 11.090990 12.233391 13.910295 11.583558 9.503213 43 H 9.723047 11.144889 13.113485 11.541555 9.239453 44 H 6.056336 7.087431 9.032977 8.286975 6.107879 45 H 4.864459 5.513096 7.318987 6.656255 4.598783 46 H 5.799104 6.885511 8.468960 6.399465 4.061777 47 H 5.351781 6.963016 8.869542 7.555213 5.164246 48 H 6.691951 8.110878 9.929635 8.105604 5.719817 41 42 43 44 45 41 H 0.000000 42 H 4.282623 0.000000 43 H 4.948302 2.524239 0.000000 44 H 4.478592 5.974386 4.513724 0.000000 45 H 4.571396 7.186900 6.069419 1.770149 0.000000 46 H 3.490867 6.387419 6.050867 4.763315 4.411458 47 H 4.893560 6.870288 5.983383 4.909282 4.829058 48 H 3.557906 5.131737 4.545128 4.417897 4.744955 46 47 48 46 H 0.000000 47 H 1.773208 0.000000 48 H 1.772468 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299194 0.0724513 0.0654873 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4536594891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000014 0.000030 -0.000031 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 3606 3357. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3514 3436. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000134 0.000000492 0.000000375 2 9 0.000000153 0.000001246 0.000000778 3 9 -0.000000314 0.000000392 -0.000000095 4 8 0.000000040 0.000000079 -0.000000428 5 7 0.000000453 -0.000000642 0.000000922 6 7 0.000001260 -0.000001292 0.000000299 7 7 0.000001196 -0.000001244 0.000000079 8 7 -0.000000440 0.000000346 -0.000000688 9 7 -0.000000416 -0.000002155 -0.000001052 10 6 0.000000596 0.000000403 0.000000345 11 6 0.000000412 0.000000365 0.000000278 12 6 0.000000818 0.000001161 0.000000223 13 6 -0.000000332 -0.000000691 0.000000698 14 6 0.000000457 0.000001700 -0.000000071 15 6 -0.000001302 0.000000455 -0.000000277 16 6 0.000000135 -0.000000023 0.000000143 17 6 0.000000324 0.000000164 0.000000239 18 6 -0.000000622 -0.000000325 0.000000933 19 6 -0.000000393 -0.000001730 -0.000000980 20 6 -0.000000438 -0.000000370 -0.000000853 21 6 -0.000000052 -0.000000826 0.000000046 22 6 -0.000000991 -0.000000754 -0.000000391 23 6 -0.000000034 -0.000001506 -0.000000708 24 6 -0.000000587 -0.000001031 -0.000001319 25 6 -0.000000257 -0.000000681 -0.000000547 26 6 0.000000563 0.000000664 -0.000000185 27 6 -0.000000377 0.000000275 0.000000306 28 6 -0.000000391 0.000000730 -0.000000257 29 6 0.000000216 0.000000907 0.000000442 30 6 -0.000000041 0.000001156 0.000000741 31 6 0.000000333 0.000000716 -0.000000150 32 1 0.000000908 -0.000001303 0.000000295 33 1 0.000001170 0.000000282 0.000000808 34 1 -0.000000280 -0.000000070 -0.000000129 35 1 0.000000201 0.000000938 0.000000424 36 1 -0.000000154 0.000000257 0.000000084 37 1 0.000000129 -0.000000557 -0.000000087 38 1 -0.000000120 -0.000001214 -0.000000485 39 1 -0.000000503 -0.000001362 -0.000001015 40 1 -0.000000339 -0.000000729 -0.000000528 41 1 -0.000000381 0.000000141 -0.000000039 42 1 0.000000002 0.000001096 0.000000369 43 1 0.000000201 0.000001450 0.000000794 44 1 0.000000676 0.000000309 0.000000757 45 1 0.000000289 -0.000000019 0.000000219 46 1 -0.000000519 0.000000667 -0.000000127 47 1 -0.000000507 0.000001179 -0.000000070 48 1 -0.000000607 0.000000954 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002155 RMS 0.000000695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000781 RMS 0.000000186 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 98 161 DE= 6.78D-11 DEPred=-6.10D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00282 0.00320 0.00454 0.00559 0.00630 Eigenvalues --- 0.00889 0.01061 0.01338 0.01625 0.01674 Eigenvalues --- 0.01846 0.01976 0.02125 0.02138 0.02165 Eigenvalues --- 0.02178 0.02193 0.02223 0.02232 0.02238 Eigenvalues --- 0.02244 0.02255 0.02265 0.02275 0.02287 Eigenvalues --- 0.02299 0.02313 0.02328 0.02384 0.02524 Eigenvalues --- 0.02549 0.03057 0.03311 0.03589 0.04420 Eigenvalues --- 0.04831 0.05131 0.05313 0.05533 0.05585 Eigenvalues --- 0.05760 0.05994 0.06740 0.07069 0.07434 Eigenvalues --- 0.08474 0.08538 0.08854 0.09850 0.12970 Eigenvalues --- 0.15124 0.15746 0.15961 0.15966 0.15986 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16019 Eigenvalues --- 0.16039 0.16142 0.16754 0.17442 0.18300 Eigenvalues --- 0.19557 0.19677 0.21882 0.22017 0.22478 Eigenvalues --- 0.22707 0.23080 0.23325 0.23678 0.23996 Eigenvalues --- 0.24163 0.24628 0.24966 0.25008 0.25049 Eigenvalues --- 0.25320 0.25704 0.25832 0.26545 0.27144 Eigenvalues --- 0.28676 0.29471 0.30123 0.30468 0.32763 Eigenvalues --- 0.33095 0.33802 0.34331 0.34635 0.34722 Eigenvalues --- 0.34838 0.35043 0.35188 0.35270 0.35526 Eigenvalues --- 0.35545 0.35584 0.35603 0.35726 0.35756 Eigenvalues --- 0.35983 0.36077 0.36205 0.36490 0.37367 Eigenvalues --- 0.38919 0.40884 0.42126 0.42750 0.43474 Eigenvalues --- 0.43763 0.44437 0.46009 0.46147 0.46766 Eigenvalues --- 0.47307 0.47385 0.47710 0.47875 0.48443 Eigenvalues --- 0.48781 0.48968 0.51903 0.52197 0.52241 Eigenvalues --- 0.52972 0.54091 0.55875 0.59909 0.63251 Eigenvalues --- 0.67034 0.76771 1.31238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.77109074D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.81923823D-03 Quartic linear search produced a step of -0.78492. Iteration 1 RMS(Cart)= 0.00005339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 0.00000 -0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 -0.00000 0.00000 2.54415 R5 2.65924 -0.00000 -0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 0.00000 0.00000 -0.00000 0.00000 2.55584 R8 2.53900 0.00000 0.00000 -0.00000 0.00000 2.53900 R9 2.73850 -0.00000 -0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 -0.00000 0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 -0.00000 0.00000 2.61096 R15 2.18717 0.00000 0.00000 -0.00000 0.00000 2.18717 R16 2.04290 -0.00000 -0.00000 0.00000 0.00000 2.04290 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 -0.00000 0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 -0.00000 0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84769 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 0.00000 -0.00000 2.06306 R26 2.06221 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 0.00000 -0.00000 2.78464 R32 2.70982 0.00000 -0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 -0.00000 0.00000 2.64393 R34 2.64246 0.00000 0.00000 -0.00000 0.00000 2.64246 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 -0.00000 0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 -0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 -0.00000 0.00000 2.64075 R40 2.61627 -0.00000 -0.00000 0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63154 -0.00000 -0.00000 0.00000 -0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 -0.00000 0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 -0.00000 -0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 0.00000 0.00000 -0.00000 0.00000 2.11318 A5 2.25997 -0.00000 -0.00000 0.00000 -0.00000 2.25997 A6 1.79151 -0.00000 -0.00000 0.00000 -0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 0.00000 -0.00000 0.00000 2.00639 A10 2.12462 -0.00000 -0.00000 0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 -0.00000 0.00000 2.15215 A12 1.92917 -0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 0.00000 0.00000 -0.00000 0.00000 2.14576 A14 2.20821 -0.00000 -0.00000 0.00000 -0.00000 2.20821 A15 1.96770 -0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.89735 0.00000 0.00000 -0.00000 0.00000 1.89735 A17 1.85714 0.00000 0.00000 -0.00000 0.00000 1.85714 A18 1.92679 0.00000 -0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 -0.00000 -0.00000 0.00000 -0.00000 1.91597 A20 1.89647 -0.00000 -0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 0.00000 0.00000 0.00000 1.91525 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86985 -0.00000 -0.00000 -0.00000 -0.00000 1.86985 A24 1.91186 0.00000 -0.00000 -0.00000 -0.00000 1.91185 A25 1.91406 0.00000 -0.00000 -0.00000 -0.00000 1.91406 A26 1.92793 -0.00000 -0.00000 0.00000 -0.00000 1.92793 A27 1.94766 -0.00000 0.00000 0.00000 0.00000 1.94766 A28 1.93271 0.00000 0.00001 -0.00000 0.00001 1.93272 A29 1.88246 -0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90810 -0.00000 -0.00000 0.00000 -0.00000 1.90809 A31 1.90145 0.00000 0.00000 0.00000 0.00000 1.90145 A32 1.89020 -0.00000 -0.00000 -0.00000 -0.00000 1.89019 A33 1.92383 -0.00000 -0.00000 -0.00000 -0.00000 1.92382 A34 1.92587 0.00000 0.00000 0.00000 0.00000 1.92587 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89594 0.00000 0.00000 -0.00000 0.00000 1.89594 A37 1.89557 0.00000 0.00000 -0.00000 0.00000 1.89557 A38 1.88809 -0.00000 0.00000 -0.00000 0.00000 1.88809 A39 1.98331 -0.00000 -0.00000 -0.00000 -0.00000 1.98331 A40 2.14199 0.00000 -0.00000 -0.00000 -0.00000 2.14199 A41 2.15751 0.00000 0.00000 0.00000 0.00000 2.15752 A42 1.92821 -0.00000 0.00000 -0.00000 0.00000 1.92821 A43 2.10941 0.00000 -0.00000 0.00000 -0.00000 2.10941 A44 2.24536 0.00000 0.00000 -0.00000 0.00000 2.24536 A45 1.99024 0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08639 -0.00000 -0.00000 0.00000 -0.00000 2.08638 A47 2.20648 0.00000 0.00000 -0.00000 0.00000 2.20649 A48 2.11244 -0.00000 -0.00000 -0.00000 -0.00000 2.11244 A49 2.09402 0.00000 0.00000 -0.00000 0.00000 2.09402 A50 2.07672 0.00000 -0.00000 0.00000 -0.00000 2.07672 A51 2.10757 0.00000 0.00000 -0.00000 0.00000 2.10757 A52 2.09802 0.00000 0.00000 -0.00000 0.00000 2.09802 A53 2.07746 -0.00000 -0.00000 0.00000 -0.00000 2.07746 A54 2.08948 -0.00000 -0.00000 0.00000 -0.00000 2.08948 A55 2.09928 -0.00000 0.00000 -0.00000 0.00000 2.09928 A56 2.09439 0.00000 0.00000 -0.00000 0.00000 2.09439 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A59 2.09558 0.00000 -0.00000 0.00000 -0.00000 2.09558 A60 2.08963 -0.00000 0.00000 -0.00000 0.00000 2.08963 A61 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A62 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09944 A63 2.10734 -0.00000 0.00000 -0.00000 0.00000 2.10734 A64 2.08383 0.00000 0.00000 -0.00000 0.00000 2.08383 A65 2.09198 -0.00000 -0.00000 0.00000 -0.00000 2.09198 A66 2.10600 0.00000 0.00000 -0.00000 -0.00000 2.10600 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 A69 2.09176 0.00000 -0.00000 0.00000 -0.00000 2.09176 A70 2.09065 -0.00000 -0.00000 0.00000 -0.00000 2.09065 A71 2.10078 0.00000 0.00000 -0.00000 0.00000 2.10078 A72 2.06804 -0.00000 -0.00000 -0.00000 -0.00000 2.06804 A73 2.07462 -0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14053 0.00000 0.00000 -0.00000 0.00000 2.14053 A75 2.06137 -0.00000 0.00000 -0.00000 -0.00000 2.06137 A76 2.09964 -0.00000 -0.00000 0.00000 -0.00000 2.09964 A77 2.12217 0.00000 0.00000 -0.00000 0.00000 2.12217 A78 2.07931 -0.00000 -0.00000 0.00000 -0.00000 2.07931 A79 2.12245 0.00000 0.00000 -0.00000 0.00000 2.12245 A80 2.08142 -0.00000 -0.00000 0.00000 -0.00000 2.08142 A81 2.07799 -0.00000 -0.00000 0.00000 -0.00000 2.07799 A82 2.05365 -0.00000 -0.00000 0.00000 -0.00000 2.05365 A83 2.15154 0.00000 0.00000 -0.00000 0.00000 2.15154 A84 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D2 3.11346 -0.00000 -0.00001 0.00000 -0.00001 3.11345 D3 0.00683 0.00000 -0.00000 -0.00000 -0.00000 0.00683 D4 -3.11453 -0.00000 -0.00000 -0.00000 -0.00000 -3.11453 D5 1.27073 0.00000 -0.00002 -0.00000 -0.00002 1.27072 D6 -0.83674 -0.00000 -0.00002 -0.00000 -0.00002 -0.83676 D7 -2.93554 0.00000 -0.00002 -0.00000 -0.00002 -2.93556 D8 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D9 3.11821 0.00000 -0.00000 0.00000 -0.00000 3.11821 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0.00000 0.00000 0.00000 0.00427 D101 -3.12672 -0.00000 -0.00000 0.00000 -0.00000 -3.12672 D102 0.01492 -0.00000 -0.00000 0.00000 -0.00000 0.01492 D103 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00018 D104 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D105 -0.01164 0.00000 0.00000 -0.00000 0.00000 -0.01164 D106 3.12677 0.00000 0.00000 -0.00000 -0.00000 3.12677 D107 -3.13827 0.00000 -0.00000 0.00000 -0.00000 -3.13827 D108 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D110 -0.00037 0.00000 0.00000 -0.00000 0.00000 -0.00036 D111 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D112 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D113 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D114 0.00049 0.00000 -0.00000 0.00000 -0.00000 0.00049 D115 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D116 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D120 0.00061 -0.00000 -0.00000 0.00000 0.00000 0.00061 D121 3.13817 -0.00000 0.00000 -0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 -0.00000 0.00000 -0.00386 D124 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-5.796272D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978055 7.926411 6.673588 2 9 0 -1.989420 10.819157 2.821701 3 9 0 2.367583 9.376292 -0.054884 4 8 0 1.084480 8.418444 4.469837 5 7 0 1.125866 11.197408 5.089309 6 7 0 2.143085 10.918415 5.935872 7 7 0 2.702428 12.622701 4.566937 8 7 0 -0.492323 7.381530 6.489975 9 7 0 3.769275 4.254728 11.990174 10 6 0 3.060277 11.796367 5.583954 11 6 0 1.480553 12.212786 4.284070 12 6 0 -0.101839 10.427946 5.115857 13 6 0 -0.055095 9.191358 4.179645 14 6 0 -1.351174 8.339217 4.373842 15 6 0 -1.368881 7.117869 3.443958 16 6 0 -1.478314 7.879551 5.803317 17 6 0 -2.193842 7.228693 8.034136 18 6 0 -0.874521 7.012766 7.765486 19 6 0 2.985386 4.722547 11.278671 20 6 0 0.121033 6.429871 8.682279 21 6 0 -0.114475 6.371381 10.060184 22 6 0 0.818202 5.810072 10.914167 23 6 0 2.013896 5.301905 10.397286 24 6 0 2.264442 5.361968 9.023817 25 6 0 1.322517 5.922455 8.178011 26 6 0 0.069754 9.649392 2.729936 27 6 0 1.178926 9.295022 1.966156 28 6 0 1.283344 9.734478 0.658323 29 6 0 0.320498 10.524936 0.057868 30 6 0 -0.791304 10.885715 0.808373 31 6 0 -0.893043 10.445736 2.114681 32 1 0 4.018724 11.847724 6.081374 33 1 0 0.825724 12.618008 3.526308 34 1 0 0.912953 7.973630 5.322938 35 1 0 -2.207706 8.974697 4.140634 36 1 0 -2.744106 7.002904 8.934747 37 1 0 -1.027579 6.782139 10.475284 38 1 0 0.628853 5.770834 11.980414 39 1 0 3.191738 4.967810 8.624681 40 1 0 1.511305 5.963668 7.112569 41 1 0 1.953985 8.677627 2.398867 42 1 0 0.440845 10.847481 -0.969071 43 1 0 -1.579812 11.502646 0.394562 44 1 0 -0.929721 11.081081 4.841282 45 1 0 -0.240095 10.104672 6.146833 46 1 0 -0.486703 6.499199 3.616861 47 1 0 -2.259819 6.513970 3.627445 48 1 0 -1.377204 7.427804 2.397704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917561 0.000000 3 F 8.714949 5.416648 0.000000 4 O 4.647882 4.234222 4.799680 0.000000 5 N 5.481927 3.871709 5.596522 2.847473 0.000000 6 N 5.976821 5.175472 6.190130 3.085410 1.352494 7 N 7.665572 5.320907 5.657961 4.505880 2.188579 8 N 2.551367 5.245456 7.415748 2.764499 4.375080 9 N 9.342045 12.661564 13.163532 9.005560 10.139544 10 C 7.254330 5.838186 6.175199 4.068832 2.084555 11 C 6.630384 4.015150 5.259187 3.819479 1.343579 12 C 4.117866 2.996524 5.825855 2.421320 1.449150 13 C 4.045187 2.869730 4.882091 1.407210 2.499279 14 C 2.847101 2.994428 5.875227 2.438832 3.849270 15 C 3.697796 3.804183 5.594956 2.960220 5.057033 16 C 1.734586 4.218121 7.165869 2.938790 4.277819 17 C 1.718397 6.332669 9.531581 4.986695 5.953417 18 C 2.540047 6.338187 8.789521 4.083493 5.354876 19 C 8.187439 11.551523 12.267375 7.977049 9.148215 20 C 3.984823 7.620119 9.490332 4.756818 6.053803 21 C 4.699706 8.700216 10.839959 6.072885 7.038365 22 C 6.072311 9.922786 11.637809 6.957291 7.940215 23 C 6.758219 10.190980 11.223795 6.761011 7.982491 24 C 6.291560 9.292066 9.927147 5.610088 7.129451 25 C 4.977354 7.977260 8.988978 4.476291 6.115872 26 C 5.273537 2.370014 3.620750 2.360542 3.013033 27 C 6.427558 3.618475 2.346085 2.654380 3.657318 28 C 7.590259 4.070346 1.346305 4.037218 4.668897 29 C 7.835850 3.614009 2.350033 4.948379 5.139674 30 C 6.923879 2.343800 3.605848 4.797115 4.700969 31 C 5.610518 1.356969 4.059853 3.683378 3.672794 32 H 8.042533 6.912396 6.818204 4.792369 3.126617 33 H 6.810667 3.414289 5.070601 4.312023 2.133346 34 H 4.119033 4.772524 5.744944 0.977273 3.239238 35 H 2.847489 2.277996 6.220685 3.355038 4.117418 36 H 2.453658 7.245873 10.610175 6.049566 6.881711 37 H 4.423416 8.706319 11.364031 6.572950 7.289764 38 H 6.768951 10.780674 12.683490 7.976603 8.785332 39 H 7.115226 9.734333 9.769791 5.797426 7.454836 40 H 4.919290 7.364944 7.984460 3.632098 5.624427 41 H 6.569823 4.507259 2.584587 2.261002 3.778037 42 H 8.867455 4.502992 2.590841 5.991345 6.107019 43 H 7.360076 2.554592 4.506142 5.763560 5.427202 44 H 4.183893 2.295708 6.144181 3.359258 2.073761 45 H 3.538179 3.824543 6.766966 2.722165 2.044084 46 H 4.193727 4.642465 5.468668 2.622916 5.180894 47 H 3.433634 4.388277 6.570029 3.939667 5.961082 48 H 4.592877 3.472155 4.882133 3.366748 5.264980 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445443 6.432292 0.000000 9 N 9.148977 11.236795 7.628256 0.000000 10 C 1.317531 1.358384 5.738695 9.920618 0.000000 11 C 2.200636 1.319478 5.665624 11.311630 2.087734 12 C 2.439809 3.603078 3.364718 10.017503 3.477164 13 C 3.301371 4.419054 2.967199 10.000024 4.296940 14 C 4.615414 5.900610 2.476451 10.045425 5.733860 15 C 5.743491 6.938286 3.180580 10.374778 6.788620 16 C 4.729355 6.442414 1.300655 8.885592 5.999031 17 C 6.068418 8.067852 2.302816 7.749418 7.380569 18 C 5.263794 7.382184 1.381662 6.857085 6.566929 19 C 8.224582 10.370143 6.488163 1.157399 9.081538 20 C 5.637240 7.870882 2.467399 5.383594 6.858429 21 C 6.540798 8.785767 3.729553 4.825826 7.716616 22 C 7.254923 9.499976 4.874467 3.505099 8.323088 23 C 7.173986 9.384087 5.086555 2.591376 8.151142 24 C 6.358005 8.530759 4.254261 3.505677 7.339448 25 C 5.537160 7.735458 2.876110 4.827062 6.652202 26 C 4.023325 4.375626 4.426852 11.337586 4.658126 27 C 4.395868 4.489829 5.188397 11.515008 4.783793 28 C 5.476621 5.062894 6.534334 12.830368 5.627674 29 C 6.166651 5.514156 7.205115 13.913645 6.297663 30 C 5.907872 5.417572 6.682013 13.776848 6.202430 31 C 4.903366 4.866225 5.356597 12.553531 5.430359 32 H 2.098287 2.150987 6.361084 9.624434 1.081058 33 H 3.229560 2.145915 6.159649 12.257487 3.146781 34 H 3.249718 5.038612 1.920250 8.151125 4.392317 35 H 5.092180 6.131808 3.316643 10.936987 6.147896 36 H 6.943279 8.962400 3.345265 7.701444 8.239901 37 H 6.911451 9.106793 4.065521 5.629610 8.110374 38 H 8.082510 10.305699 5.830634 3.487252 9.117761 39 H 6.613552 8.677677 4.894417 3.488348 7.476129 40 H 5.131596 7.227844 2.532287 5.640030 6.225461 41 H 4.191336 4.563365 4.939782 10.716832 4.592951 42 H 7.112025 6.238073 8.277740 14.915927 7.120670 43 H 6.701299 6.082830 7.437761 14.683435 6.967531 44 H 3.265995 3.955295 4.073841 10.944693 4.121077 45 H 2.527099 4.182700 2.756241 9.189207 3.751149 46 H 5.641194 6.969252 3.005548 9.657296 6.671620 47 H 6.641802 7.926104 3.474303 10.554117 7.748229 48 H 6.090602 6.952404 4.187104 11.338877 6.994839 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390891 1.551717 0.000000 14 C 4.799091 2.544447 1.563227 0.000000 15 C 5.897732 3.918833 2.562543 1.535151 0.000000 16 C 5.462594 2.976844 2.526401 1.506936 2.481675 17 C 7.239155 4.809163 4.825287 3.916772 4.665038 18 C 6.686317 4.391016 4.275041 3.672862 4.350981 19 C 10.358216 8.947782 8.922498 8.919793 9.277927 20 C 7.391525 5.362242 5.284936 4.937167 5.489370 21 C 8.368370 6.395486 6.522004 6.142987 6.775339 22 C 9.240760 7.469380 7.586141 7.340205 7.892888 23 C 9.242085 7.658075 7.620211 7.538622 7.942900 24 C 8.367401 6.821698 6.596248 6.599921 6.886149 25 C 7.399732 5.630722 5.345136 5.240331 5.575293 26 C 3.313106 2.515593 1.525463 2.537326 2.998018 27 C 3.738590 3.583921 2.536353 3.621039 3.662679 28 C 4.396242 4.719029 3.806062 4.763666 4.651957 29 C 4.696313 5.076518 4.348396 5.118544 5.091926 30 C 4.359234 4.386266 3.844258 4.417089 4.634282 31 C 3.669151 3.103768 2.557283 3.122678 3.614983 32 H 3.131436 4.463971 5.221959 6.637853 7.638965 33 H 1.080375 2.860667 3.597863 4.874962 5.922382 34 H 4.401348 2.663898 1.930570 2.482078 3.077281 35 H 4.910096 2.738187 2.163838 1.091726 2.153322 36 H 8.162072 5.770304 5.884820 4.952560 5.661557 37 H 8.608937 6.547699 6.810663 6.305299 7.047606 38 H 10.072629 8.327349 8.545160 8.269041 8.869979 39 H 8.617352 7.278227 6.938201 7.076304 7.229239 40 H 6.859507 5.149647 4.633966 4.619269 4.804826 41 H 4.034288 3.830413 2.733403 3.865116 3.816608 42 H 5.526350 6.123468 5.431204 6.168422 6.054745 43 H 4.999840 5.062609 4.689741 5.088638 5.345052 44 H 2.720415 1.089663 2.184899 2.813172 4.225213 45 H 3.297675 1.089281 2.176740 2.737668 4.183382 46 H 6.079502 4.222578 2.784014 2.169331 1.091277 47 H 6.848214 4.710780 3.511999 2.171237 1.091848 48 H 5.883979 4.244498 2.834327 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431491 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605466 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717579 3.027148 2.500937 3.716518 1.399110 22 C 5.973066 4.402212 3.771734 2.451991 2.418991 23 C 6.320153 5.196349 4.265720 1.433977 2.792218 24 C 5.542389 4.933603 3.763194 2.452139 2.418940 25 C 4.161016 3.753897 2.487154 3.717392 1.398328 26 C 3.869693 6.254453 5.761962 10.288614 6.767446 27 C 4.877324 7.243319 6.561826 10.530611 7.377977 28 C 6.126865 8.530674 7.910490 11.866262 8.755299 29 C 6.576015 8.989326 8.553992 12.910297 9.549336 30 C 5.870133 8.219037 7.962918 12.723017 9.093145 31 C 4.531433 6.861588 6.611900 11.479365 7.764590 32 H 6.785362 7.984028 7.082154 8.879630 7.163089 33 H 5.739890 7.647419 7.230505 11.273934 8.085399 34 H 2.440855 4.190192 3.175589 7.094735 3.780939 35 H 2.120346 4.267092 4.331985 9.797987 5.703130 36 H 3.489498 1.079292 2.205135 6.597052 2.932768 37 H 4.820244 2.742040 2.723899 4.581619 2.158302 38 H 6.858817 5.066169 4.644152 2.672938 3.401456 39 H 6.184475 5.870674 4.631904 2.673274 3.401496 40 H 3.784517 4.022150 2.686833 4.590175 2.148067 41 H 4.899783 7.145637 6.290692 9.775344 6.920505 42 H 7.639176 10.054598 9.629522 13.928269 10.619139 43 H 6.510895 8.775352 8.659502 13.611562 9.864694 44 H 3.387662 5.160737 5.010508 9.858954 6.122997 45 H 2.569504 3.956045 3.547169 8.105970 4.479181 46 H 2.769342 4.791534 4.198242 8.597396 5.102215 47 H 2.685140 4.464763 4.392178 9.447890 5.588101 48 H 3.436932 5.698764 5.407220 10.257787 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031926 9.070953 9.025994 7.925377 6.718705 27 C 8.702520 9.609469 9.366222 8.152168 7.069793 28 C 10.082624 10.990889 10.725148 9.490147 8.430822 29 C 10.839168 11.846387 11.706887 10.527270 9.387418 30 C 10.316652 11.422772 11.445318 10.360641 9.133113 31 C 8.963122 10.092011 10.174027 9.140600 7.882433 32 H 7.931242 8.369736 8.092847 7.334883 6.839170 33 H 9.088226 10.046319 10.106802 9.216433 8.167961 34 H 5.105322 5.995982 5.839451 4.726924 3.539280 35 H 6.797053 8.065464 8.393867 7.543036 6.170824 36 H 2.929230 4.246291 5.260323 5.271258 4.275213 37 H 1.083876 2.131769 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403496 3.868129 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263962 9.056666 8.681807 7.414846 6.433369 42 H 11.915885 12.912367 12.744487 11.544443 10.426041 43 H 11.040894 12.199097 12.305219 11.267221 10.007204 44 H 7.076922 8.229137 8.540077 7.772035 6.543528 45 H 5.409949 6.503157 6.798043 6.086295 4.904934 46 H 6.455331 7.445021 7.325343 6.172298 4.940647 47 H 6.782548 7.941410 8.097189 7.135606 5.821569 48 H 7.837354 8.942427 8.944960 7.838026 6.554885 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374712 2.713582 2.389442 1.382162 32 H 5.626647 5.613890 6.430987 7.190916 7.201831 33 H 3.165182 3.687962 4.092615 4.082436 3.605938 34 H 3.200441 3.617293 4.999641 5.880572 5.636136 35 H 2.762627 4.037355 4.989107 5.046190 4.094160 36 H 7.308994 8.318969 9.601096 10.029731 9.215617 37 H 8.331608 9.142675 10.508539 11.151162 10.504491 38 H 10.046250 10.630515 12.013683 12.839146 12.369048 39 H 8.149357 8.192200 9.477656 10.607355 10.582103 40 H 5.905091 6.139541 7.478520 8.484810 8.322947 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375448 2.163437 1.083323 44 H 2.739792 3.987825 4.920177 4.975279 4.040010 45 H 3.460993 4.488565 5.708034 6.129143 5.423377 46 H 3.319639 3.649079 4.727901 5.433652 5.217462 47 H 4.007905 4.724309 5.633947 5.957161 5.405169 48 H 2.671988 3.194767 3.927430 4.236655 3.850506 31 32 33 34 35 31 C 0.000000 32 H 6.467278 0.000000 33 H 3.108957 4.161365 0.000000 34 H 4.434619 5.022912 4.980536 0.000000 35 H 2.827858 7.126653 4.780461 3.484033 0.000000 36 H 7.860842 8.794879 8.574631 5.230828 5.211450 37 H 9.129060 8.392364 9.261770 5.633115 6.806453 38 H 11.022865 9.122417 10.880922 7.018191 8.931570 39 H 9.437861 7.381432 9.492996 5.012916 8.081820 40 H 7.130828 6.478629 7.590227 2.756946 5.632915 41 H 3.363411 5.279538 4.250965 3.182695 4.521246 42 H 3.383811 7.969346 4.846786 6.933346 6.052374 43 H 2.132492 7.987648 4.103470 6.554138 4.562657 44 H 2.799886 5.158748 2.678225 3.644680 2.561446 45 H 4.098893 4.602180 3.784176 2.559231 3.028724 46 H 4.242265 7.414811 6.258634 2.653994 3.060111 47 H 4.428918 8.595976 6.840328 3.882240 2.514211 48 H 3.069597 7.888039 5.750205 3.754962 2.473948 36 37 38 39 40 36 H 0.000000 37 H 2.316994 0.000000 38 H 4.708602 2.455996 0.000000 39 H 6.282675 4.951682 4.298159 0.000000 40 H 4.744351 4.292281 4.950941 2.470238 0.000000 41 H 8.221586 8.815390 10.100072 7.352247 5.457154 42 H 11.091001 12.233419 13.910314 11.583524 9.503179 43 H 9.723067 11.144914 13.113499 11.541519 9.239421 44 H 6.056399 7.087486 9.032999 8.286894 6.107804 45 H 4.864514 5.513152 7.319008 6.656167 4.598691 46 H 5.799095 6.885533 8.469002 6.399558 4.061871 47 H 5.351733 6.962990 8.869541 7.555293 5.164329 48 H 6.691928 8.110883 9.929660 8.105680 5.719889 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524240 0.000000 44 H 4.478587 5.974380 4.513719 0.000000 45 H 4.571400 7.186900 6.069415 1.770147 0.000000 46 H 3.490848 6.387384 6.050834 4.763309 4.411464 47 H 4.893563 6.870288 5.983380 4.909283 4.829052 48 H 3.557931 5.131731 4.545104 4.417890 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299188 0.0724517 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4536117555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40162.chk" B after Tr= 0.000010 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000030 -0.000025 0.000024 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2126 320. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 2 cycles NFock= 2 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 0.000000023 0.000000809 0.000000337 2 9 0.000000267 0.000001181 0.000000722 3 9 -0.000000334 0.000000394 -0.000000094 4 8 -0.000000138 0.000000062 -0.000000179 5 7 0.000000601 -0.000000255 0.000000452 6 7 0.000000933 -0.000000762 0.000000345 7 7 0.000001046 -0.000000627 0.000000310 8 7 -0.000000290 0.000000017 -0.000000302 9 7 -0.000000364 -0.000002157 -0.000001000 10 6 0.000000821 -0.000000573 0.000000286 11 6 0.000000743 0.000000053 0.000000459 12 6 0.000000525 0.000000422 0.000000344 13 6 0.000000038 0.000000089 0.000000272 14 6 -0.000000088 0.000000942 0.000000120 15 6 -0.000000697 0.000000744 -0.000000122 16 6 -0.000000056 0.000000362 0.000000046 17 6 0.000000017 0.000000166 0.000000048 18 6 -0.000000318 -0.000000152 0.000000262 19 6 -0.000000670 -0.000001604 -0.000001221 20 6 -0.000000305 -0.000000469 -0.000000536 21 6 -0.000000044 -0.000000720 -0.000000178 22 6 -0.000000246 -0.000001115 -0.000000528 23 6 -0.000000242 -0.000001404 -0.000000634 24 6 -0.000000509 -0.000001102 -0.000000776 25 6 -0.000000360 -0.000000786 -0.000000553 26 6 0.000000117 0.000000580 0.000000111 27 6 -0.000000256 0.000000389 0.000000127 28 6 -0.000000254 0.000000631 0.000000030 29 6 0.000000028 0.000000935 0.000000388 30 6 0.000000094 0.000001159 0.000000568 31 6 0.000000344 0.000000800 0.000000303 32 1 0.000000955 -0.000001176 0.000000202 33 1 0.000001004 0.000000208 0.000000741 34 1 -0.000000220 -0.000000152 -0.000000195 35 1 0.000000001 0.000000823 0.000000330 36 1 -0.000000084 0.000000242 0.000000074 37 1 0.000000047 -0.000000529 -0.000000143 38 1 -0.000000098 -0.000001234 -0.000000555 39 1 -0.000000615 -0.000001317 -0.000000958 40 1 -0.000000468 -0.000000611 -0.000000572 41 1 -0.000000319 0.000000095 -0.000000127 42 1 -0.000000034 0.000001100 0.000000386 43 1 0.000000257 0.000001434 0.000000747 44 1 0.000000645 0.000000402 0.000000651 45 1 0.000000480 0.000000045 0.000000323 46 1 -0.000000690 0.000000561 -0.000000180 47 1 -0.000000692 0.000001095 -0.000000111 48 1 -0.000000593 0.000001006 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002157 RMS 0.000000621 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 0.000000079 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 98 162 DE= -6.96D-11 DEPred=-5.80D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00276 0.00314 0.00452 0.00563 0.00704 Eigenvalues --- 0.00892 0.01071 0.01337 0.01639 0.01676 Eigenvalues --- 0.01847 0.01976 0.02125 0.02138 0.02164 Eigenvalues --- 0.02178 0.02193 0.02223 0.02232 0.02238 Eigenvalues --- 0.02245 0.02255 0.02265 0.02276 0.02287 Eigenvalues --- 0.02299 0.02313 0.02333 0.02395 0.02525 Eigenvalues --- 0.02556 0.03061 0.03310 0.03589 0.04416 Eigenvalues --- 0.04830 0.05159 0.05312 0.05533 0.05586 Eigenvalues --- 0.05764 0.05989 0.06740 0.07070 0.07427 Eigenvalues --- 0.08474 0.08539 0.08845 0.09837 0.12970 Eigenvalues --- 0.15126 0.15745 0.15958 0.15963 0.15986 Eigenvalues --- 0.16001 0.16001 0.16004 0.16005 0.16019 Eigenvalues --- 0.16038 0.16141 0.16741 0.17438 0.18280 Eigenvalues --- 0.19559 0.19692 0.21880 0.22017 0.22451 Eigenvalues --- 0.22744 0.23095 0.23336 0.23681 0.23987 Eigenvalues --- 0.24158 0.24628 0.24965 0.25006 0.25050 Eigenvalues --- 0.25325 0.25709 0.25832 0.26530 0.27128 Eigenvalues --- 0.28681 0.29480 0.30123 0.30468 0.32729 Eigenvalues --- 0.33095 0.33805 0.34326 0.34635 0.34722 Eigenvalues --- 0.34838 0.35043 0.35185 0.35270 0.35526 Eigenvalues --- 0.35545 0.35584 0.35603 0.35721 0.35757 Eigenvalues --- 0.35983 0.36077 0.36206 0.36482 0.37359 Eigenvalues --- 0.38890 0.40881 0.42150 0.42748 0.43466 Eigenvalues --- 0.43745 0.44454 0.46009 0.46147 0.46767 Eigenvalues --- 0.47306 0.47385 0.47701 0.47877 0.48442 Eigenvalues --- 0.48778 0.48968 0.51885 0.52165 0.52228 Eigenvalues --- 0.52974 0.54074 0.55862 0.59908 0.63249 Eigenvalues --- 0.67036 0.75305 1.31255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-7.76068456D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75756098D-03 Quartic linear search produced a step of 0.11485. Iteration 1 RMS(Cart)= 0.00001819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 -0.00000 -0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 -0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 -0.00000 -0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 0.00000 0.00000 2.05844 R21 2.95407 -0.00000 -0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 -0.00000 -0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 0.00000 -0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 -0.00000 -0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 -0.00000 -0.00000 0.00000 -0.00000 1.86281 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 -0.00000 -0.00000 -0.00000 -0.00000 2.25997 A6 1.79151 -0.00000 -0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 -0.00000 -0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 -0.00000 -0.00000 0.00000 -0.00000 1.92917 A13 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 -0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 0.00000 -0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 -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 0.000099 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.459170D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978048 7.926434 6.673597 2 9 0 -1.989414 10.819162 2.821707 3 9 0 2.367575 9.376282 -0.054891 4 8 0 1.084486 8.418447 4.469839 5 7 0 1.125867 11.197418 5.089301 6 7 0 2.143099 10.918427 5.935850 7 7 0 2.702416 12.622718 4.566910 8 7 0 -0.492322 7.381527 6.489979 9 7 0 3.769263 4.254708 11.990178 10 6 0 3.060282 11.796385 5.583921 11 6 0 1.480539 12.212799 4.284059 12 6 0 -0.101833 10.427949 5.115859 13 6 0 -0.055090 9.191361 4.179648 14 6 0 -1.351167 8.339218 4.373846 15 6 0 -1.368868 7.117866 3.443967 16 6 0 -1.478310 7.879557 5.803322 17 6 0 -2.193841 7.228708 8.034143 18 6 0 -0.874522 7.012768 7.765491 19 6 0 2.985376 4.722530 11.278674 20 6 0 0.121029 6.429866 8.682283 21 6 0 -0.114491 6.371353 10.060186 22 6 0 0.818184 5.810038 10.914168 23 6 0 2.013887 5.301891 10.397290 24 6 0 2.264445 5.361978 9.023825 25 6 0 1.322522 5.922468 8.178019 26 6 0 0.069757 9.649393 2.729938 27 6 0 1.178925 9.295018 1.966154 28 6 0 1.283340 9.734472 0.658320 29 6 0 0.320494 10.524932 0.057867 30 6 0 -0.791305 10.885715 0.808375 31 6 0 -0.893040 10.445737 2.114684 32 1 0 4.018735 11.847744 6.081329 33 1 0 0.825699 12.618020 3.526306 34 1 0 0.912958 7.973630 5.322938 35 1 0 -2.207700 8.974695 4.140633 36 1 0 -2.744106 7.002927 8.934756 37 1 0 -1.027602 6.782094 10.475285 38 1 0 0.628825 5.770782 11.980413 39 1 0 3.191749 4.967835 8.624691 40 1 0 1.511320 5.963699 7.112579 41 1 0 1.953983 8.677622 2.398864 42 1 0 0.440838 10.847475 -0.969073 43 1 0 -1.579813 11.502648 0.394566 44 1 0 -0.929720 11.081079 4.841290 45 1 0 -0.240080 10.104674 6.146836 46 1 0 -0.486691 6.499197 3.616881 47 1 0 -2.259807 6.513968 3.627451 48 1 0 -1.377183 7.427796 2.397711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917553 0.000000 3 F 8.714946 5.416648 0.000000 4 O 4.647882 4.234222 4.799682 0.000000 5 N 5.481921 3.871697 5.596524 2.847477 0.000000 6 N 5.976825 5.175462 6.190119 3.085409 1.352495 7 N 7.665565 5.320885 5.657960 4.505887 2.188579 8 N 2.551367 5.245459 7.415752 2.764506 4.375095 9 N 9.342046 12.661567 13.163545 9.005567 10.139569 10 C 7.254332 5.838169 6.175187 4.068834 2.084555 11 C 6.630371 4.015130 5.259196 3.819487 1.343580 12 C 4.117856 2.996522 5.825859 2.421320 1.449150 13 C 4.045183 2.869731 4.882091 1.407210 2.499279 14 C 2.847102 2.994431 5.875223 2.438831 3.849270 15 C 3.697803 3.804193 5.594949 2.960215 5.057032 16 C 1.734587 4.218120 7.165869 2.938792 4.277822 17 C 1.718397 6.332665 9.531582 4.986699 5.953420 18 C 2.540047 6.338188 8.789526 4.083500 5.354890 19 C 8.187440 11.551527 12.267387 7.977056 9.148240 20 C 3.984823 7.620121 9.490340 4.756826 6.053823 21 C 4.699705 8.700226 10.839973 6.072900 7.038401 22 C 6.072310 9.922795 11.637824 6.957305 7.940252 23 C 6.758220 10.190984 11.223806 6.761019 7.982516 24 C 6.291561 9.292064 9.927152 5.610088 7.129460 25 C 4.977356 7.977256 8.988980 4.476290 6.115877 26 C 5.273533 2.370014 3.620750 2.360542 3.013029 27 C 6.427555 3.618475 2.346085 2.654380 3.657320 28 C 7.590256 4.070346 1.346305 4.037219 4.668897 29 C 7.835844 3.614009 2.350033 4.948380 5.139669 30 C 6.923872 2.343800 3.605848 4.797116 4.700961 31 C 5.610511 1.356969 4.059852 3.683378 3.672787 32 H 8.042539 6.912379 6.818185 4.792369 3.126616 33 H 6.810647 3.414266 5.070623 4.312035 2.133346 34 H 4.119034 4.772523 5.744944 0.977272 3.239247 35 H 2.847489 2.277998 6.220678 3.355037 4.117419 36 H 2.453657 7.245866 10.610176 6.049570 6.881713 37 H 4.423414 8.706334 11.364050 6.572971 7.289810 38 H 6.768949 10.780687 12.683509 7.976621 8.785377 39 H 7.115228 9.734326 9.769790 5.797419 7.454834 40 H 4.919294 7.364934 7.984455 3.632086 5.624415 41 H 6.569822 4.507258 2.584588 2.261003 3.778042 42 H 8.867450 4.502992 2.590840 5.991345 6.107014 43 H 7.360068 2.554592 4.506142 5.763561 5.427191 44 H 4.183871 2.295707 6.144190 3.359258 2.073761 45 H 3.538174 3.824546 6.766967 2.722161 2.044085 46 H 4.193731 4.642476 5.468671 2.622910 5.180893 47 H 3.433648 4.388284 6.570019 3.939664 5.961082 48 H 4.592887 3.472171 4.882117 3.366737 5.264975 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445466 6.432311 0.000000 9 N 9.149013 11.236843 7.628256 0.000000 10 C 1.317531 1.358383 5.738719 9.920668 0.000000 11 C 2.200636 1.319478 5.665638 11.311664 2.087733 12 C 2.439810 3.603078 3.364725 10.017512 3.477163 13 C 3.301369 4.419052 2.967204 10.000030 4.296938 14 C 4.615417 5.900608 2.476450 10.045424 5.733861 15 C 5.743488 6.938282 3.180572 10.374766 6.788616 16 C 4.729365 6.442418 1.300655 8.885591 5.999040 17 C 6.068435 8.067860 2.302816 7.749419 7.380586 18 C 5.263819 7.382204 1.381663 6.857085 6.566956 19 C 8.224618 10.370189 6.488162 1.157400 9.081588 20 C 5.637273 7.870913 2.467399 5.383595 6.858468 21 C 6.540852 8.785819 3.729556 4.825826 7.716676 22 C 7.254977 9.500032 4.874469 3.505099 8.323153 23 C 7.174023 9.384130 5.086555 2.591376 8.151190 24 C 6.358022 8.530782 4.254259 3.505677 7.339474 25 C 5.537172 7.735474 2.876107 4.827061 6.652221 26 C 4.023316 4.375617 4.426857 11.337593 4.658115 27 C 4.395859 4.489827 5.188401 11.515018 4.783783 28 C 5.476610 5.062886 6.534338 12.830379 5.627659 29 C 6.166638 5.514140 7.205118 13.913654 6.297643 30 C 5.907859 5.417551 6.682016 13.776855 6.202409 31 C 4.903355 4.866207 5.356600 12.553537 5.430342 32 H 2.098286 2.150987 6.361111 9.624496 1.081058 33 H 3.229561 2.145914 6.159659 12.257516 3.146780 34 H 3.249729 5.038626 1.920256 8.151132 4.392330 35 H 5.092185 6.131804 3.316644 10.936988 6.147897 36 H 6.943295 8.962406 3.345266 7.701447 8.239917 37 H 6.911517 9.106855 4.065527 5.629608 8.110446 38 H 8.082575 10.305767 5.830638 3.487252 9.117838 39 H 6.613552 8.677687 4.894413 3.488349 7.476139 40 H 5.131585 7.227840 2.532281 5.640029 6.225456 41 H 4.191330 4.563372 4.939787 10.716842 4.592948 42 H 7.112010 6.238055 8.277743 14.915936 7.120649 43 H 6.701285 6.082804 7.437764 14.683442 6.967508 44 H 3.265997 3.955294 4.073840 10.944696 4.121077 45 H 2.527104 4.182702 2.756248 9.189210 3.751152 46 H 5.641189 6.969252 3.005534 9.657276 6.671616 47 H 6.641803 7.926100 3.474296 10.554106 7.748229 48 H 6.090593 6.952393 4.187096 11.338862 6.994826 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390892 1.551717 0.000000 14 C 4.799088 2.544448 1.563226 0.000000 15 C 5.897730 3.918833 2.562542 1.535151 0.000000 16 C 5.462594 2.976843 2.526401 1.506936 2.481674 17 C 7.239155 4.809160 4.825287 3.916773 4.665038 18 C 6.686330 4.391020 4.275045 3.672862 4.350976 19 C 10.358249 8.947791 8.922503 8.919792 9.277915 20 C 7.391547 5.362249 5.284941 4.937167 5.489362 21 C 8.368409 6.395506 6.522017 6.142990 6.775330 22 C 9.240802 7.469399 7.586153 7.340208 7.892877 23 C 9.242116 7.658084 7.620217 7.538622 7.942889 24 C 8.367415 6.821695 6.596246 6.599918 6.886139 25 C 7.399740 5.630716 5.345133 5.240327 5.575285 26 C 3.313103 2.515594 1.525464 2.537325 2.998018 27 C 3.738596 3.583924 2.536354 3.621036 3.662673 28 C 4.396245 4.719032 3.806062 4.763663 4.651953 29 C 4.696307 5.076520 4.348397 5.118542 5.091927 30 C 4.359221 4.386267 3.844259 4.417088 4.634286 31 C 3.669138 3.103769 2.557283 3.122678 3.614988 32 H 3.131435 4.463971 5.221955 6.637854 7.638959 33 H 1.080374 2.860665 3.597866 4.874958 5.922382 34 H 4.401360 2.663900 1.930569 2.482075 3.077271 35 H 4.910091 2.738190 2.163838 1.091726 2.153322 36 H 8.162069 5.770299 5.884820 4.952560 5.661559 37 H 8.608984 6.547729 6.810682 6.305306 7.047598 38 H 10.072679 8.327374 8.545176 8.269044 8.869967 39 H 8.617356 7.278215 6.938194 7.076298 7.229229 40 H 6.859499 5.149629 4.633953 4.619262 4.804820 41 H 4.034301 3.830416 2.733403 3.865112 3.816598 42 H 5.526344 6.123470 5.431204 6.168421 6.054746 43 H 4.999822 5.062609 4.689741 5.088638 5.345059 44 H 2.720413 1.089663 2.184899 2.813169 4.225213 45 H 3.297675 1.089281 2.176740 2.737671 4.183383 46 H 6.079504 4.222575 2.784014 2.169330 1.091277 47 H 6.848211 4.710781 3.511998 2.171237 1.091848 48 H 5.883973 4.244498 2.834323 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699689 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717581 3.027144 2.500937 3.716517 1.399110 22 C 5.973068 4.402211 3.771734 2.451991 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542387 4.933606 3.763194 2.452138 2.418940 25 C 4.161014 3.753901 2.487154 3.717392 1.398328 26 C 3.869693 6.254453 5.761966 10.288621 6.767452 27 C 4.877324 7.243320 6.561831 10.530620 7.377983 28 C 6.126864 8.530674 7.910494 11.866272 8.755306 29 C 6.576014 8.989325 8.553995 12.910306 9.549341 30 C 5.870132 8.219034 7.962920 12.723024 9.093150 31 C 4.531432 6.861586 6.611902 11.479370 7.764594 32 H 6.785374 7.984051 7.082186 8.879691 7.163134 33 H 5.739886 7.647411 7.230511 11.273961 8.085414 34 H 2.440857 4.190196 3.175596 7.094742 3.780947 35 H 2.120347 4.267093 4.331987 9.797988 5.703132 36 H 3.489498 1.079292 2.205135 6.597054 2.932770 37 H 4.820249 2.742034 2.723899 4.581618 2.158303 38 H 6.858819 5.066166 4.644152 2.672938 3.401456 39 H 6.184472 5.870679 4.631904 2.673274 3.401496 40 H 3.784514 4.022157 2.686835 4.590174 2.148067 41 H 4.899783 7.145640 6.290697 9.775355 6.920512 42 H 7.639175 10.054596 9.629525 13.928278 10.619144 43 H 6.510893 8.775348 8.659503 13.611567 9.864697 44 H 3.387654 5.160724 5.010504 9.858957 6.122996 45 H 2.569506 3.956044 3.547174 8.105974 4.479186 46 H 2.769337 4.791530 4.198230 8.597376 5.102199 47 H 2.685142 4.464767 4.392174 9.447879 5.588093 48 H 3.436932 5.698766 5.407215 10.257772 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031938 9.070966 9.026001 7.925377 6.718704 27 C 8.702534 9.609484 9.366231 8.152170 7.069794 28 C 10.082638 10.990904 10.725157 9.490149 8.430823 29 C 10.839180 11.846400 11.706895 10.527271 9.387417 30 C 10.316663 11.422784 11.445325 10.360641 9.133112 31 C 8.963133 10.092023 10.174033 9.140599 7.882431 32 H 7.931313 8.369812 8.092906 7.334915 6.839194 33 H 9.088256 10.046352 10.106827 9.216445 8.167967 34 H 5.105337 5.995996 5.839459 4.726924 3.539279 35 H 6.797060 8.065470 8.393869 7.543034 6.170821 36 H 2.929225 4.246288 5.260326 5.271265 4.275220 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403496 3.868129 39 H 3.868039 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263977 9.056682 8.681818 7.414849 6.433370 42 H 11.915897 12.912381 12.744496 11.544445 10.426041 43 H 11.040904 12.199107 12.305224 11.267220 10.007202 44 H 7.076934 8.229148 8.540080 7.772027 6.543517 45 H 5.409969 6.503174 6.798047 6.086286 4.904924 46 H 6.455312 7.445001 7.325324 6.172282 4.940632 47 H 6.782537 7.941398 8.097179 7.135600 5.821565 48 H 7.837345 8.942416 8.944947 7.838012 6.554874 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626634 5.613876 6.430967 7.190892 7.201808 33 H 3.165186 3.687979 4.092631 4.082441 3.605930 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762623 4.037349 4.989100 5.046184 4.094156 36 H 7.308992 8.318970 9.601096 10.029728 9.215613 37 H 8.331627 9.142694 10.508557 11.151179 10.504507 38 H 10.046267 10.630533 12.013701 12.839163 12.369063 39 H 8.149352 8.192197 9.477653 10.607351 10.582098 40 H 5.905082 6.139533 7.478513 8.484803 8.322938 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739797 3.987832 4.920185 4.975287 4.040016 45 H 3.460994 4.488566 5.708035 6.129145 5.423379 46 H 3.319644 3.649081 4.727906 5.433661 5.217474 47 H 4.007903 4.724302 5.633939 5.957157 5.405169 48 H 2.671985 3.194753 3.927419 4.236653 3.850512 31 32 33 34 35 31 C 0.000000 32 H 6.467259 0.000000 33 H 3.108948 4.161364 0.000000 34 H 4.434618 5.022924 4.980548 0.000000 35 H 2.827855 7.126655 4.780452 3.484032 0.000000 36 H 7.860838 8.794903 8.574620 5.230833 5.211450 37 H 9.129077 8.392447 9.261807 5.633135 6.806463 38 H 11.022880 9.122508 10.880963 7.018208 8.931577 39 H 9.437855 7.381446 9.493000 5.012909 8.081815 40 H 7.130818 6.478626 7.590219 2.756932 5.632909 41 H 3.363411 5.279529 4.250988 3.182695 4.521240 42 H 3.383811 7.969319 4.846791 6.933345 6.052367 43 H 2.132492 7.987622 4.103454 6.554138 4.562653 44 H 2.799891 5.158748 2.678221 3.644679 2.561446 45 H 4.098895 4.602184 3.784174 2.559230 3.028734 46 H 4.242275 7.414805 6.258640 2.653979 3.060111 47 H 4.428919 8.595975 6.840324 3.882233 2.514209 48 H 3.069604 7.888024 5.750204 3.754948 2.473951 36 37 38 39 40 36 H 0.000000 37 H 2.316978 0.000000 38 H 4.708596 2.455995 0.000000 39 H 6.282684 4.951682 4.298159 0.000000 40 H 4.744362 4.292282 4.950941 2.470237 0.000000 41 H 8.221589 8.815410 10.100091 7.352245 5.457145 42 H 11.090998 12.233436 13.910332 11.583521 9.503173 43 H 9.723060 11.144930 13.113513 11.541513 9.239413 44 H 6.056383 7.087506 9.033017 8.286880 6.107782 45 H 4.864512 5.513184 7.319032 6.656150 4.598667 46 H 5.799091 6.885515 8.468980 6.399543 4.061860 47 H 5.351739 6.962977 8.869526 7.555289 5.164331 48 H 6.691931 8.110877 9.929649 8.105666 5.719878 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478593 5.974389 4.513723 0.000000 45 H 4.571399 7.186902 6.069418 1.770147 0.000000 46 H 3.490844 6.387394 6.050847 4.763308 4.411458 47 H 4.893552 6.870284 5.983382 4.909281 4.829055 48 H 3.557911 5.131729 4.545115 4.417893 4.744958 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299192 0.0724515 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4531630630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000038 0.000000 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3099. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3099. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1365 732. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000004 0.000000644 0.000000210 2 9 0.000000415 0.000001061 0.000000622 3 9 -0.000000350 0.000000414 -0.000000057 4 8 -0.000000060 -0.000000064 -0.000000028 5 7 0.000000711 -0.000000148 0.000000380 6 7 0.000000691 -0.000000532 0.000000165 7 7 0.000001037 -0.000000548 0.000000641 8 7 -0.000000100 0.000000101 -0.000000123 9 7 -0.000000586 -0.000002034 -0.000001238 10 6 0.000000966 -0.000000718 0.000000241 11 6 0.000001039 -0.000000092 0.000000500 12 6 0.000000357 0.000000013 0.000000371 13 6 -0.000000067 0.000000538 0.000000042 14 6 -0.000000193 0.000000603 0.000000221 15 6 -0.000000527 0.000000833 -0.000000010 16 6 -0.000000248 0.000000435 0.000000047 17 6 -0.000000138 0.000000237 0.000000012 18 6 -0.000000163 -0.000000025 -0.000000154 19 6 -0.000000116 -0.000001949 -0.000000625 20 6 -0.000000164 -0.000000532 -0.000000288 21 6 -0.000000139 -0.000000634 -0.000000416 22 6 -0.000000272 -0.000001000 -0.000000496 23 6 -0.000000425 -0.000001278 -0.000000894 24 6 -0.000000452 -0.000001184 -0.000000865 25 6 -0.000000524 -0.000000731 -0.000000562 26 6 -0.000000034 0.000000546 0.000000278 27 6 -0.000000117 0.000000387 0.000000034 28 6 -0.000000142 0.000000555 0.000000142 29 6 -0.000000028 0.000000951 0.000000307 30 6 0.000000142 0.000001114 0.000000569 31 6 0.000000053 0.000001009 0.000000558 32 1 0.000000987 -0.000001107 0.000000190 33 1 0.000000863 0.000000199 0.000000620 34 1 -0.000000123 -0.000000187 -0.000000111 35 1 -0.000000060 0.000000930 0.000000359 36 1 -0.000000028 0.000000232 0.000000038 37 1 0.000000087 -0.000000509 -0.000000173 38 1 -0.000000037 -0.000001231 -0.000000468 39 1 -0.000000644 -0.000001371 -0.000000923 40 1 -0.000000547 -0.000000627 -0.000000585 41 1 -0.000000256 0.000000095 -0.000000168 42 1 -0.000000059 0.000001109 0.000000398 43 1 0.000000293 0.000001410 0.000000718 44 1 0.000000638 0.000000505 0.000000552 45 1 0.000000547 0.000000007 0.000000345 46 1 -0.000000807 0.000000535 -0.000000312 47 1 -0.000000781 0.000001027 -0.000000065 48 1 -0.000000641 0.000001009 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002034 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000052 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 98 163 DE= 2.05D-11 DEPred=-1.46D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00281 0.00327 0.00453 0.00562 0.00633 Eigenvalues --- 0.00891 0.01064 0.01338 0.01623 0.01675 Eigenvalues --- 0.01846 0.01976 0.02125 0.02138 0.02166 Eigenvalues --- 0.02178 0.02193 0.02223 0.02232 0.02238 Eigenvalues --- 0.02244 0.02255 0.02265 0.02276 0.02287 Eigenvalues --- 0.02298 0.02312 0.02328 0.02386 0.02524 Eigenvalues --- 0.02550 0.03056 0.03311 0.03588 0.04420 Eigenvalues --- 0.04827 0.05135 0.05312 0.05533 0.05586 Eigenvalues --- 0.05763 0.05995 0.06740 0.07068 0.07422 Eigenvalues --- 0.08474 0.08539 0.08853 0.09845 0.12973 Eigenvalues --- 0.15126 0.15743 0.15960 0.15964 0.15986 Eigenvalues --- 0.16001 0.16001 0.16004 0.16005 0.16019 Eigenvalues --- 0.16039 0.16140 0.16735 0.17451 0.18292 Eigenvalues --- 0.19561 0.19675 0.21878 0.22016 0.22435 Eigenvalues --- 0.22693 0.23078 0.23330 0.23682 0.23978 Eigenvalues --- 0.24148 0.24630 0.24967 0.25007 0.25051 Eigenvalues --- 0.25323 0.25696 0.25832 0.26529 0.27133 Eigenvalues --- 0.28689 0.29478 0.30122 0.30467 0.32721 Eigenvalues --- 0.33096 0.33806 0.34336 0.34635 0.34722 Eigenvalues --- 0.34838 0.35042 0.35182 0.35270 0.35526 Eigenvalues --- 0.35545 0.35584 0.35603 0.35722 0.35757 Eigenvalues --- 0.35983 0.36078 0.36207 0.36488 0.37361 Eigenvalues --- 0.38874 0.40888 0.42139 0.42750 0.43457 Eigenvalues --- 0.43738 0.44431 0.46006 0.46146 0.46767 Eigenvalues --- 0.47312 0.47385 0.47729 0.47872 0.48443 Eigenvalues --- 0.48778 0.48968 0.51904 0.52187 0.52229 Eigenvalues --- 0.52972 0.54081 0.55868 0.59898 0.63233 Eigenvalues --- 0.67038 0.75071 1.31220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-3.70274338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.81256781D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 -0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 -0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 -0.00000 0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 -0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 0.00000 0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 -0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 -0.00000 0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 -0.00000 0.00000 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D102 0.01492 -0.00000 0.00000 0.00000 0.00000 0.01492 D103 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D105 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D106 3.12677 0.00000 0.00000 0.00000 0.00000 3.12677 D107 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D110 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D111 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D112 3.14118 0.00000 0.00000 -0.00000 -0.00000 3.14118 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D121 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.359546D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978049 7.926427 6.673593 2 9 0 -1.989418 10.819158 2.821704 3 9 0 2.367580 9.376291 -0.054887 4 8 0 1.084485 8.418448 4.469839 5 7 0 1.125864 11.197415 5.089305 6 7 0 2.143089 10.918425 5.935863 7 7 0 2.702418 12.622714 4.566927 8 7 0 -0.492321 7.381528 6.489976 9 7 0 3.769266 4.254709 11.990174 10 6 0 3.060275 11.796381 5.583940 11 6 0 1.480543 12.212796 4.284065 12 6 0 -0.101838 10.427948 5.115857 13 6 0 -0.055092 9.191360 4.179646 14 6 0 -1.351168 8.339216 4.373843 15 6 0 -1.368868 7.117864 3.443964 16 6 0 -1.478310 7.879554 5.803319 17 6 0 -2.193840 7.228705 8.034140 18 6 0 -0.874520 7.012769 7.765488 19 6 0 2.985378 4.722532 11.278672 20 6 0 0.121031 6.429869 8.682281 21 6 0 -0.114478 6.371378 10.060186 22 6 0 0.818197 5.810064 10.914168 23 6 0 2.013890 5.301894 10.397287 24 6 0 2.264437 5.361959 9.023819 25 6 0 1.322514 5.922449 8.178013 26 6 0 0.069756 9.649394 2.729937 27 6 0 1.178926 9.295023 1.966155 28 6 0 1.283342 9.734477 0.658322 29 6 0 0.320495 10.524934 0.057867 30 6 0 -0.791307 10.885714 0.808374 31 6 0 -0.893042 10.445736 2.114682 32 1 0 4.018725 11.847741 6.081356 33 1 0 0.825708 12.618016 3.526307 34 1 0 0.912958 7.973631 5.322938 35 1 0 -2.207702 8.974691 4.140630 36 1 0 -2.744104 7.002922 8.934752 37 1 0 -1.027580 6.782137 10.475286 38 1 0 0.628847 5.770825 11.980415 39 1 0 3.191732 4.967798 8.624682 40 1 0 1.511303 5.963664 7.112571 41 1 0 1.953986 8.677628 2.398865 42 1 0 0.440840 10.847478 -0.969072 43 1 0 -1.579815 11.502644 0.394563 44 1 0 -0.929723 11.081079 4.841286 45 1 0 -0.240089 10.104673 6.146834 46 1 0 -0.486692 6.499194 3.616878 47 1 0 -2.259808 6.513966 3.627445 48 1 0 -1.377181 7.427794 2.397708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917553 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647881 4.234222 4.799681 0.000000 5 N 5.481919 3.871703 5.596523 2.847474 0.000000 6 N 5.976818 5.175467 6.190126 3.085409 1.352495 7 N 7.665563 5.320897 5.657963 4.505884 2.188579 8 N 2.551367 5.245457 7.415750 2.764503 4.375089 9 N 9.342045 12.661567 13.163542 9.005566 10.139563 10 C 7.254326 5.838178 6.175196 4.068833 2.084555 11 C 6.630373 4.015141 5.259192 3.819482 1.343580 12 C 4.117856 2.996522 5.825857 2.421320 1.449151 13 C 4.045183 2.869730 4.882091 1.407210 2.499279 14 C 2.847101 2.994430 5.875225 2.438832 3.849270 15 C 3.697802 3.804191 5.594953 2.960216 5.057033 16 C 1.734586 4.218119 7.165869 2.938791 4.277820 17 C 1.718397 6.332664 9.531581 4.986697 5.953415 18 C 2.540047 6.338186 8.789524 4.083496 5.354882 19 C 8.187439 11.551526 12.267384 7.977055 9.148233 20 C 3.984823 7.620119 9.490337 4.756823 6.053814 21 C 4.699706 8.700217 10.839964 6.072890 7.038376 22 C 6.072311 9.922787 11.637815 6.957296 7.940230 23 C 6.758219 10.190983 11.223803 6.761016 7.982507 24 C 6.291560 9.292069 9.927155 5.610093 7.129467 25 C 4.977354 7.977261 8.988984 4.476296 6.115885 26 C 5.273533 2.370014 3.620750 2.360542 3.013031 27 C 6.427555 3.618475 2.346085 2.654381 3.657319 28 C 7.590256 4.070346 1.346305 4.037219 4.668897 29 C 7.835845 3.614009 2.350033 4.948380 5.139672 30 C 6.923873 2.343800 3.605848 4.797116 4.700965 31 C 5.610511 1.356969 4.059853 3.683378 3.672790 32 H 8.042531 6.912388 6.818198 4.792369 3.126617 33 H 6.810652 3.414278 5.070612 4.312028 2.133346 34 H 4.119033 4.772524 5.744944 0.977273 3.239244 35 H 2.847488 2.277998 6.220680 3.355038 4.117421 36 H 2.453658 7.245866 10.610175 6.049567 6.881707 37 H 4.423416 8.706319 11.364036 6.572955 7.289774 38 H 6.768950 10.780676 12.683497 7.976608 8.785346 39 H 7.115226 9.734336 9.769799 5.797431 7.454853 40 H 4.919291 7.364945 7.984466 3.632103 5.624440 41 H 6.569822 4.507259 2.584587 2.261004 3.778039 42 H 8.867450 4.502992 2.590841 5.991345 6.107017 43 H 7.360068 2.554592 4.506142 5.763561 5.427197 44 H 4.183876 2.295706 6.144186 3.359258 2.073761 45 H 3.538172 3.824544 6.766966 2.722162 2.044084 46 H 4.193729 4.642475 5.468676 2.622914 5.180895 47 H 3.433647 4.388280 6.570023 3.939666 5.961082 48 H 4.592886 3.472168 4.882120 3.366737 5.264976 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445455 6.432302 0.000000 9 N 9.149003 11.236827 7.628256 0.000000 10 C 1.317531 1.358383 5.738708 9.920651 0.000000 11 C 2.200636 1.319478 5.665632 11.311654 2.087734 12 C 2.439810 3.603078 3.364722 10.017512 3.477164 13 C 3.301371 4.419054 2.967202 10.000029 4.296939 14 C 4.615416 5.900610 2.476450 10.045424 5.733861 15 C 5.743489 6.938285 3.180573 10.374767 6.788618 16 C 4.729359 6.442416 1.300655 8.885592 5.999035 17 C 6.068423 8.067852 2.302816 7.749418 7.380574 18 C 5.263805 7.382193 1.381662 6.857085 6.566941 19 C 8.224606 10.370172 6.488163 1.157399 9.081570 20 C 5.637257 7.870898 2.467399 5.383595 6.858449 21 C 6.540817 8.785784 3.729553 4.825827 7.716637 22 C 7.254945 9.499999 4.874468 3.505099 8.323115 23 C 7.174010 9.384113 5.086555 2.591376 8.151171 24 C 6.358027 8.530785 4.254261 3.505678 7.339476 25 C 5.537179 7.735479 2.876109 4.827062 6.652225 26 C 4.023321 4.375623 4.426855 11.337592 4.658122 27 C 4.395864 4.489830 5.188400 11.515016 4.783789 28 C 5.476617 5.062892 6.534336 12.830376 5.627669 29 C 6.166646 5.514151 7.205117 13.913652 6.297656 30 C 5.907867 5.417564 6.682015 13.776854 6.202422 31 C 4.903361 4.866217 5.356599 12.553536 5.430351 32 H 2.098287 2.150987 6.361098 9.624474 1.081058 33 H 3.229561 2.145915 6.159655 12.257507 3.146781 34 H 3.249725 5.038621 1.920254 8.151130 4.392325 35 H 5.092185 6.131809 3.316644 10.936988 6.147899 36 H 6.943282 8.962398 3.345265 7.701446 8.239904 37 H 6.911468 9.106808 4.065522 5.629610 8.110393 38 H 8.082533 10.305722 5.830635 3.487252 9.117788 39 H 6.613574 8.677704 4.894416 3.488349 7.476158 40 H 5.131613 7.227864 2.532286 5.640030 6.225482 41 H 4.191334 4.563370 4.939786 10.716840 4.592951 42 H 7.112019 6.238067 8.277742 14.915934 7.120663 43 H 6.701293 6.082819 7.437762 14.683441 6.967521 44 H 3.265996 3.955295 4.073842 10.944699 4.121077 45 H 2.527101 4.182701 2.756246 9.189212 3.751150 46 H 5.641192 6.969255 3.005535 9.657276 6.671620 47 H 6.641803 7.926103 3.474299 10.554108 7.748230 48 H 6.090594 6.952397 4.187096 11.338862 6.994830 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390892 1.551717 0.000000 14 C 4.799091 2.544448 1.563227 0.000000 15 C 5.897732 3.918833 2.562542 1.535151 0.000000 16 C 5.462593 2.976842 2.526401 1.506936 2.481674 17 C 7.239151 4.809158 4.825286 3.916772 4.665039 18 C 6.686322 4.391017 4.275043 3.672862 4.350977 19 C 10.358238 8.947790 8.922503 8.919793 9.277916 20 C 7.391537 5.362246 5.284939 4.937167 5.489363 21 C 8.368383 6.395491 6.522008 6.142987 6.775333 22 C 9.240776 7.469386 7.586145 7.340205 7.892880 23 C 9.242105 7.658082 7.620216 7.538621 7.942890 24 C 8.367420 6.821705 6.596252 6.599920 6.886137 25 C 7.399747 5.630727 5.345140 5.240329 5.575282 26 C 3.313105 2.515593 1.525463 2.537325 2.998019 27 C 3.738593 3.583923 2.536354 3.621037 3.662676 28 C 4.396244 4.719030 3.806062 4.763665 4.651955 29 C 4.696311 5.076519 4.348396 5.118542 5.091928 30 C 4.359229 4.386266 3.844258 4.417088 4.634286 31 C 3.669146 3.103768 2.557283 3.122678 3.614987 32 H 3.131435 4.463971 5.221958 6.637854 7.638962 33 H 1.080375 2.860666 3.597865 4.874961 5.922383 34 H 4.401355 2.663900 1.930570 2.482076 3.077273 35 H 4.910096 2.738191 2.163839 1.091726 2.153322 36 H 8.162066 5.770298 5.884819 4.952560 5.661559 37 H 8.608946 6.547703 6.810667 6.305301 7.047602 38 H 10.072645 8.327356 8.545165 8.269041 8.869971 39 H 8.617373 7.278234 6.938205 7.076301 7.229225 40 H 6.859522 5.149652 4.633969 4.619266 4.804814 41 H 4.034295 3.830414 2.733403 3.865114 3.816602 42 H 5.526348 6.123469 5.431204 6.168421 6.054746 43 H 4.999833 5.062609 4.689741 5.088637 5.345058 44 H 2.720415 1.089663 2.184899 2.813172 4.225214 45 H 3.297675 1.089281 2.176740 2.737670 4.183382 46 H 6.079507 4.222578 2.784017 2.169331 1.091277 47 H 6.848213 4.710781 3.511999 2.171237 1.091848 48 H 5.883975 4.244497 2.834323 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717579 3.027147 2.500937 3.716518 1.399110 22 C 5.973066 4.402212 3.771734 2.451991 2.418991 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933603 3.763194 2.452139 2.418940 25 C 4.161015 3.753898 2.487154 3.717392 1.398328 26 C 3.869692 6.254452 5.761964 10.288619 6.767449 27 C 4.877324 7.243319 6.561829 10.530618 7.377981 28 C 6.126864 8.530673 7.910492 11.866270 8.755303 29 C 6.576014 8.989324 8.553993 12.910304 9.549339 30 C 5.870132 8.219033 7.962918 12.723022 9.093147 31 C 4.531431 6.861585 6.611900 11.479369 7.764592 32 H 6.785367 7.984036 7.082168 8.879668 7.163112 33 H 5.739887 7.647412 7.230507 11.273953 8.085407 34 H 2.440856 4.190194 3.175593 7.094740 3.780944 35 H 2.120347 4.267092 4.331986 9.797988 5.703132 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820245 2.742039 2.723899 4.581619 2.158302 38 H 6.858817 5.066169 4.644152 2.672938 3.401456 39 H 6.184474 5.870675 4.631904 2.673275 3.401496 40 H 3.784516 4.022151 2.686834 4.590175 2.148067 41 H 4.899784 7.145639 6.290695 9.775353 6.920510 42 H 7.639175 10.054595 9.629523 13.928276 10.619142 43 H 6.510893 8.775348 8.659501 13.611566 9.864695 44 H 3.387657 5.160727 5.010505 9.858960 6.122997 45 H 2.569504 3.956041 3.547170 8.105975 4.479184 46 H 2.769337 4.791529 4.198231 8.597377 5.102200 47 H 2.685143 4.464769 4.392178 9.447882 5.588097 48 H 3.436932 5.698766 5.407216 10.257772 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031929 9.070957 9.025999 7.925382 6.718709 27 C 8.702525 9.609475 9.366228 8.152174 7.069799 28 C 10.082628 10.990895 10.725154 9.490153 8.430827 29 C 10.839171 11.846392 11.706893 10.527275 9.387422 30 C 10.316654 11.422776 11.445323 10.360645 9.133116 31 C 8.963124 10.092015 10.174031 9.140604 7.882436 32 H 7.931268 8.369767 8.092882 7.334916 6.839197 33 H 9.088235 10.046331 10.106818 9.216450 8.167974 34 H 5.105327 5.995987 5.839456 4.726928 3.539285 35 H 6.797056 8.065466 8.393868 7.543036 6.170824 36 H 2.929230 4.246291 5.260324 5.271260 4.275215 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868129 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263968 9.056673 8.681815 7.414853 6.433375 42 H 11.915888 12.912372 12.744493 11.544449 10.426046 43 H 11.040896 12.199100 12.305222 11.267225 10.007207 44 H 7.076923 8.229140 8.540081 7.772039 6.543530 45 H 5.409953 6.503162 6.798047 6.086299 4.904937 46 H 6.455316 7.445004 7.325325 6.172279 4.940629 47 H 6.782546 7.941406 8.097182 7.135598 5.821562 48 H 7.837347 8.942418 8.944947 7.838010 6.554872 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374712 2.713581 2.389442 1.382162 32 H 5.626642 5.613885 6.430980 7.190907 7.201822 33 H 3.165184 3.687970 4.092623 4.082439 3.605935 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762624 4.037352 4.989102 5.046186 4.094157 36 H 7.308992 8.318969 9.601095 10.029728 9.215613 37 H 8.331611 9.142679 10.508543 11.151165 10.504493 38 H 10.046255 10.630521 12.013688 12.839151 12.369052 39 H 8.149362 8.192207 9.477663 10.607361 10.582108 40 H 5.905095 6.139546 7.478525 8.484814 8.322949 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375448 2.163437 1.083323 44 H 2.739795 3.987828 4.920181 4.975283 4.040013 45 H 3.460993 4.488565 5.708035 6.129144 5.423378 46 H 3.319647 3.649086 4.727910 5.433663 5.217475 47 H 4.007904 4.724305 5.633942 5.957157 5.405168 48 H 2.671985 3.194756 3.927421 4.236654 3.850511 31 32 33 34 35 31 C 0.000000 32 H 6.467270 0.000000 33 H 3.108953 4.161364 0.000000 34 H 4.434619 5.022920 4.980543 0.000000 35 H 2.827856 7.126656 4.780459 3.484034 0.000000 36 H 7.860837 8.794885 8.574621 5.230830 5.211450 37 H 9.129062 8.392387 9.261775 5.633120 6.806456 38 H 11.022869 9.122450 10.880934 7.018197 8.931573 39 H 9.437865 7.381466 9.493015 5.012920 8.081819 40 H 7.130830 6.478653 7.590240 2.756950 5.632913 41 H 3.363411 5.279536 4.250975 3.182695 4.521243 42 H 3.383811 7.969337 4.846789 6.933346 6.052369 43 H 2.132492 7.987638 4.103464 6.554138 4.562654 44 H 2.799888 5.158748 2.678224 3.644681 2.561449 45 H 4.098893 4.602181 3.784175 2.559231 3.028732 46 H 4.242276 7.414809 6.258641 2.653983 3.060111 47 H 4.428918 8.595976 6.840326 3.882236 2.514207 48 H 3.069603 7.888029 5.750205 3.754949 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316991 0.000000 38 H 4.708602 2.455996 0.000000 39 H 6.282677 4.951682 4.298159 0.000000 40 H 4.744353 4.292281 4.950941 2.470237 0.000000 41 H 8.221588 8.815396 10.100079 7.352255 5.457160 42 H 11.090998 12.233422 13.910319 11.583531 9.503183 43 H 9.723061 11.144916 13.113502 11.541523 9.239424 44 H 6.056387 7.087485 9.033002 8.286899 6.107806 45 H 4.864509 5.513156 7.319014 6.656171 4.598693 46 H 5.799090 6.885520 8.468985 6.399538 4.061853 47 H 5.351741 6.962990 8.869537 7.555283 5.164320 48 H 6.691931 8.110880 9.929651 8.105662 5.719873 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524240 0.000000 44 H 4.478590 5.974385 4.513721 0.000000 45 H 4.571399 7.186901 6.069417 1.770148 0.000000 46 H 3.490851 6.387396 6.050847 4.763311 4.411460 47 H 4.893557 6.870284 5.983380 4.909283 4.829054 48 H 3.557915 5.131729 4.545113 4.417893 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299191 0.0724516 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4533371807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000019 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2607. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3606 3357. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2607. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2367 79. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000113 0.000000681 0.000000300 2 9 0.000000274 0.000001145 0.000000677 3 9 -0.000000351 0.000000407 -0.000000075 4 8 -0.000000149 -0.000000046 -0.000000141 5 7 0.000000669 -0.000000099 0.000000338 6 7 0.000000860 -0.000000781 0.000000353 7 7 0.000000899 -0.000000591 0.000000277 8 7 -0.000000213 0.000000067 -0.000000193 9 7 -0.000000491 -0.000002090 -0.000001126 10 6 0.000000844 -0.000000657 0.000000341 11 6 0.000000815 0.000000004 0.000000501 12 6 0.000000556 0.000000372 0.000000388 13 6 0.000000074 0.000000077 0.000000327 14 6 -0.000000019 0.000000861 0.000000064 15 6 -0.000000719 0.000000751 -0.000000121 16 6 -0.000000097 0.000000382 0.000000128 17 6 0.000000004 0.000000258 0.000000064 18 6 -0.000000267 -0.000000167 0.000000037 19 6 -0.000000383 -0.000001763 -0.000000945 20 6 -0.000000283 -0.000000482 -0.000000436 21 6 -0.000000089 -0.000000736 -0.000000251 22 6 -0.000000328 -0.000001073 -0.000000509 23 6 -0.000000326 -0.000001351 -0.000000738 24 6 -0.000000496 -0.000001112 -0.000000855 25 6 -0.000000366 -0.000000731 -0.000000585 26 6 0.000000133 0.000000570 0.000000121 27 6 -0.000000221 0.000000348 0.000000103 28 6 -0.000000235 0.000000625 0.000000048 29 6 -0.000000007 0.000000961 0.000000398 30 6 0.000000132 0.000001122 0.000000588 31 6 0.000000268 0.000000877 0.000000287 32 1 0.000000978 -0.000001165 0.000000210 33 1 0.000001012 0.000000198 0.000000755 34 1 -0.000000216 -0.000000045 -0.000000252 35 1 0.000000016 0.000000929 0.000000359 36 1 -0.000000059 0.000000241 0.000000075 37 1 0.000000051 -0.000000541 -0.000000150 38 1 -0.000000077 -0.000001260 -0.000000514 39 1 -0.000000587 -0.000001314 -0.000000937 40 1 -0.000000477 -0.000000598 -0.000000552 41 1 -0.000000317 0.000000100 -0.000000116 42 1 -0.000000036 0.000001097 0.000000396 43 1 0.000000265 0.000001427 0.000000744 44 1 0.000000650 0.000000423 0.000000635 45 1 0.000000461 0.000000039 0.000000338 46 1 -0.000000704 0.000000581 -0.000000243 47 1 -0.000000712 0.000001059 -0.000000073 48 1 -0.000000623 0.000000998 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002090 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000068 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 98 164 DE= 4.27D-11 DEPred=-8.36D-12 R=-5.11D+00 Trust test=-5.11D+00 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00289 0.00326 0.00453 0.00563 0.00754 Eigenvalues --- 0.00895 0.01077 0.01339 0.01647 0.01676 Eigenvalues --- 0.01847 0.01977 0.02125 0.02138 0.02166 Eigenvalues --- 0.02178 0.02194 0.02223 0.02233 0.02238 Eigenvalues --- 0.02245 0.02255 0.02265 0.02276 0.02288 Eigenvalues --- 0.02298 0.02313 0.02337 0.02401 0.02525 Eigenvalues --- 0.02559 0.03062 0.03311 0.03588 0.04418 Eigenvalues --- 0.04829 0.05172 0.05311 0.05533 0.05587 Eigenvalues --- 0.05766 0.05999 0.06740 0.07072 0.07453 Eigenvalues --- 0.08474 0.08539 0.08846 0.09835 0.12973 Eigenvalues --- 0.15126 0.15744 0.15959 0.15964 0.15986 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16019 Eigenvalues --- 0.16039 0.16140 0.16725 0.17444 0.18279 Eigenvalues --- 0.19560 0.19698 0.21880 0.22016 0.22441 Eigenvalues --- 0.22752 0.23095 0.23338 0.23669 0.23979 Eigenvalues --- 0.24153 0.24630 0.24967 0.25007 0.25051 Eigenvalues --- 0.25324 0.25719 0.25833 0.26518 0.27122 Eigenvalues --- 0.28685 0.29481 0.30125 0.30468 0.32712 Eigenvalues --- 0.33096 0.33807 0.34326 0.34635 0.34722 Eigenvalues --- 0.34838 0.35042 0.35177 0.35270 0.35526 Eigenvalues --- 0.35545 0.35584 0.35603 0.35719 0.35759 Eigenvalues --- 0.35983 0.36078 0.36206 0.36481 0.37361 Eigenvalues --- 0.38855 0.40890 0.42138 0.42750 0.43457 Eigenvalues --- 0.43735 0.44443 0.46009 0.46147 0.46767 Eigenvalues --- 0.47312 0.47386 0.47724 0.47872 0.48442 Eigenvalues --- 0.48779 0.48969 0.51896 0.52138 0.52239 Eigenvalues --- 0.52971 0.54068 0.55861 0.59909 0.63259 Eigenvalues --- 0.67029 0.74755 1.31206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-9.14745793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88547678D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 -0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 -0.00000 0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 -0.00000 0.00000 -0.00000 -0.00000 2.25996 A6 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 -0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 0.00000 0.00000 0.00000 1.91525 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86985 -0.00000 0.00000 -0.00000 -0.00000 1.86985 A24 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91185 A25 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A26 1.92793 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 -0.00000 0.00000 0.00000 0.00000 1.94766 A28 1.93272 0.00000 0.00000 0.00000 0.00000 1.93272 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90145 0.00000 0.00000 0.00000 0.00000 1.90145 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89019 A33 1.92382 -0.00000 0.00000 -0.00000 -0.00000 1.92382 A34 1.92587 -0.00000 0.00000 0.00000 0.00000 1.92587 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A37 1.89557 0.00000 0.00000 -0.00000 -0.00000 1.89557 A38 1.88809 -0.00000 0.00000 0.00000 0.00000 1.88809 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98330 A40 2.14199 -0.00000 0.00000 -0.00000 -0.00000 2.14199 A41 2.15752 0.00000 0.00000 0.00000 0.00000 2.15752 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10941 -0.00000 0.00000 -0.00000 -0.00000 2.10941 A44 2.24536 0.00000 0.00000 0.00000 0.00000 2.24536 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A47 2.20649 -0.00000 0.00000 0.00000 0.00000 2.20649 A48 2.11244 -0.00000 0.00000 -0.00000 -0.00000 2.11244 A49 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A50 2.07672 0.00000 0.00000 -0.00000 -0.00000 2.07672 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09802 0.00000 0.00000 0.00000 0.00000 2.09802 A53 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08948 -0.00000 0.00000 -0.00000 -0.00000 2.08948 A55 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A56 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A59 2.09558 0.00000 0.00000 -0.00000 -0.00000 2.09558 A60 2.08963 -0.00000 0.00000 0.00000 0.00000 2.08963 A61 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A62 2.09944 0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10734 -0.00000 0.00000 0.00000 0.00000 2.10734 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08384 A65 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A66 2.10600 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 A69 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A70 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A71 2.10078 0.00000 0.00000 0.00000 0.00000 2.10079 A72 2.06804 -0.00000 0.00000 -0.00000 -0.00000 2.06804 A73 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14053 0.00000 0.00000 0.00000 0.00000 2.14053 A75 2.06137 -0.00000 0.00000 0.00000 0.00000 2.06137 A76 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A77 2.12217 0.00000 0.00000 0.00000 0.00000 2.12217 A78 2.07931 -0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A80 2.08142 -0.00000 0.00000 -0.00000 -0.00000 2.08142 A81 2.07799 0.00000 0.00000 -0.00000 -0.00000 2.07799 A82 2.05365 -0.00000 0.00000 -0.00000 -0.00000 2.05365 A83 2.15154 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D2 3.11345 -0.00000 0.00000 -0.00000 -0.00000 3.11345 D3 0.00683 0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11453 0.00000 0.00000 -0.00000 -0.00000 -3.11453 D5 1.27072 0.00000 0.00000 -0.00001 -0.00001 1.27071 D6 -0.83675 -0.00000 0.00000 -0.00001 -0.00001 -0.83676 D7 -2.93556 0.00000 0.00000 -0.00001 -0.00001 -2.93556 D8 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D9 3.11821 -0.00000 0.00000 -0.00000 -0.00000 3.11820 D10 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D11 -3.13405 -0.00000 0.00000 0.00000 0.00000 -3.13405 D12 -3.11609 0.00000 0.00000 0.00000 0.00000 -3.11609 D13 0.03455 0.00000 0.00000 0.00000 0.00000 0.03455 D14 -1.55948 0.00000 0.00000 0.00000 0.00000 -1.55948 D15 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 D16 0.54171 0.00000 0.00000 0.00000 0.00000 0.54171 D17 1.55237 0.00000 0.00000 0.00000 0.00000 1.55237 D18 -0.58999 0.00000 0.00000 0.00000 0.00000 -0.58998 D19 -2.62963 -0.00000 0.00000 0.00000 0.00000 -2.62963 D20 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D23 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D24 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D25 3.13347 -0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D27 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12023 D28 0.01302 0.00000 0.00000 -0.00000 -0.00000 0.01302 D29 -3.14060 0.00000 0.00000 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-0.00000 0.00061 D121 3.13817 0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.057816D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978057 7.926410 6.673589 2 9 0 -1.989414 10.819168 2.821709 3 9 0 2.367569 9.376278 -0.054894 4 8 0 1.084482 8.418441 4.469835 5 7 0 1.125876 11.197408 5.089304 6 7 0 2.143105 10.918410 5.935855 7 7 0 2.702434 12.622699 4.566918 8 7 0 -0.492323 7.381533 6.489979 9 7 0 3.769272 4.254735 11.990183 10 6 0 3.060293 11.796363 5.583930 11 6 0 1.480555 12.212788 4.284064 12 6 0 -0.101829 10.427947 5.115859 13 6 0 -0.055092 9.191359 4.179646 14 6 0 -1.351172 8.339222 4.373846 15 6 0 -1.368883 7.117873 3.443962 16 6 0 -1.478313 7.879555 5.803320 17 6 0 -2.193847 7.228687 8.034136 18 6 0 -0.874525 7.012764 7.765488 19 6 0 2.985383 4.722552 11.278679 20 6 0 0.121029 6.429868 8.682282 21 6 0 -0.114498 6.371342 10.060183 22 6 0 0.818178 5.810035 10.914167 23 6 0 2.013892 5.301907 10.397292 24 6 0 2.264458 5.362007 9.023829 25 6 0 1.322532 5.922490 8.178021 26 6 0 0.069754 9.649393 2.729937 27 6 0 1.178920 9.295016 1.966151 28 6 0 1.283335 9.734471 0.658318 29 6 0 0.320491 10.524934 0.057866 30 6 0 -0.791307 10.885719 0.808376 31 6 0 -0.893041 10.445740 2.114684 32 1 0 4.018746 11.847717 6.081340 33 1 0 0.825719 12.618014 3.526310 34 1 0 0.912955 7.973628 5.322936 35 1 0 -2.207702 8.974704 4.140639 36 1 0 -2.744114 7.002896 8.934745 37 1 0 -1.027617 6.782068 10.475279 38 1 0 0.628814 5.770768 11.980410 39 1 0 3.191769 4.967880 8.624698 40 1 0 1.511336 5.963731 7.112583 41 1 0 1.953977 8.677617 2.398860 42 1 0 0.440835 10.847477 -0.969073 43 1 0 -1.579813 11.502654 0.394569 44 1 0 -0.929712 11.081083 4.841290 45 1 0 -0.240080 10.104672 6.146836 46 1 0 -0.486706 6.499201 3.616868 47 1 0 -2.259822 6.513977 3.627450 48 1 0 -1.377203 7.427807 2.397707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917564 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647886 4.234222 4.799681 0.000000 5 N 5.481939 3.871703 5.596525 2.847475 0.000000 6 N 5.976840 5.175467 6.190124 3.085409 1.352495 7 N 7.665584 5.320894 5.657962 4.505883 2.188579 8 N 2.551367 5.245457 7.415751 2.764503 4.375085 9 N 9.342046 12.661562 13.163543 9.005564 10.139545 10 C 7.254348 5.838177 6.175193 4.068832 2.084555 11 C 6.630391 4.015139 5.259195 3.819483 1.343580 12 C 4.117875 2.996524 5.825858 2.421321 1.449150 13 C 4.045191 2.869731 4.882091 1.407210 2.499279 14 C 2.847101 2.994430 5.875224 2.438831 3.849269 15 C 3.697791 3.804187 5.594950 2.960217 5.057033 16 C 1.734587 4.218122 7.165869 2.938792 4.277824 17 C 1.718397 6.332672 9.531583 4.986702 5.953431 18 C 2.540047 6.338189 8.789526 4.083500 5.354887 19 C 8.187440 11.551522 12.267385 7.977053 9.148217 20 C 3.984823 7.620120 9.490339 4.756824 6.053812 21 C 4.699705 8.700228 10.839976 6.072904 7.038400 22 C 6.072310 9.922795 11.637827 6.957307 7.940245 23 C 6.758220 10.190980 11.223804 6.761016 7.982495 24 C 6.291562 9.292056 9.927145 5.610080 7.129429 25 C 4.977356 7.977250 8.988974 4.476280 6.115848 26 C 5.273539 2.370014 3.620750 2.360542 3.013032 27 C 6.427558 3.618475 2.346085 2.654380 3.657321 28 C 7.590259 4.070346 1.346305 4.037219 4.668899 29 C 7.835849 3.614009 2.350033 4.948379 5.139673 30 C 6.923879 2.343800 3.605848 4.797116 4.700966 31 C 5.610519 1.356969 4.059852 3.683378 3.672792 32 H 8.042553 6.912386 6.818193 4.792368 3.126616 33 H 6.810669 3.414276 5.070619 4.312031 2.133346 34 H 4.119037 4.772523 5.744944 0.977272 3.239240 35 H 2.847490 2.277998 6.220681 3.355037 4.117418 36 H 2.453657 7.245875 10.610177 6.049573 6.881727 37 H 4.423413 8.706340 11.364056 6.572978 7.289821 38 H 6.768948 10.780689 12.683514 7.976625 8.785376 39 H 7.115229 9.734316 9.769780 5.797406 7.454793 40 H 4.919295 7.364924 7.984444 3.632069 5.624376 41 H 6.569823 4.507258 2.584588 2.261002 3.778040 42 H 8.867454 4.502992 2.590840 5.991345 6.107018 43 H 7.360075 2.554592 4.506142 5.763561 5.427198 44 H 4.183897 2.295708 6.144187 3.359258 2.073761 45 H 3.538193 3.824544 6.766968 2.722163 2.044085 46 H 4.193720 4.642469 5.468665 2.622912 5.180892 47 H 3.433626 4.388281 6.570021 3.939665 5.961082 48 H 4.592875 3.472162 4.882122 3.366743 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445451 6.432299 0.000000 9 N 9.148982 11.236807 7.628257 0.000000 10 C 1.317531 1.358383 5.738705 9.920630 0.000000 11 C 2.200636 1.319478 5.665628 11.311636 2.087733 12 C 2.439810 3.603077 3.364718 10.017500 3.477164 13 C 3.301370 4.419052 2.967201 10.000025 4.296938 14 C 4.615415 5.900608 2.476452 10.045426 5.733860 15 C 5.743489 6.938282 3.180580 10.374781 6.788617 16 C 4.729364 6.442419 1.300655 8.885592 5.999039 17 C 6.068442 8.067870 2.302816 7.749419 7.380593 18 C 5.263813 7.382199 1.381663 6.857085 6.566949 19 C 8.224589 10.370155 6.488163 1.157399 9.081552 20 C 5.637257 7.870898 2.467399 5.383595 6.858450 21 C 6.540847 8.785814 3.729556 4.825826 7.716670 22 C 7.254965 9.500020 4.874470 3.505100 8.323139 23 C 7.173996 9.384100 5.086556 2.591376 8.151158 24 C 6.357981 8.530740 4.254259 3.505678 7.339428 25 C 5.537135 7.735437 2.876107 4.827062 6.652181 26 C 4.023320 4.375620 4.426855 11.337589 4.658120 27 C 4.395863 4.489828 5.188400 11.515015 4.783787 28 C 5.476615 5.062891 6.534337 12.830376 5.627666 29 C 6.166644 5.514148 7.205117 13.913651 6.297653 30 C 5.907866 5.417561 6.682015 13.776851 6.202419 31 C 4.903361 4.866215 5.356599 12.553533 5.430350 32 H 2.098286 2.150987 6.361095 9.624450 1.081058 33 H 3.229561 2.145914 6.159651 12.257491 3.146780 34 H 3.249720 5.038617 1.920254 8.151129 4.392321 35 H 5.092183 6.131805 3.316643 10.936987 6.147896 36 H 6.943306 8.962420 3.345266 7.701448 8.239929 37 H 6.911525 9.106865 4.065527 5.629609 8.110454 38 H 8.082570 10.305762 5.830638 3.487253 9.117832 39 H 6.613500 8.677631 4.894413 3.488349 7.476078 40 H 5.131537 7.227792 2.532281 5.640029 6.225404 41 H 4.191331 4.563369 4.939785 10.716840 4.592949 42 H 7.112017 6.238064 8.277742 14.915933 7.120659 43 H 6.701292 6.082815 7.437762 14.683437 6.967518 44 H 3.265997 3.955293 4.073838 10.944686 4.121077 45 H 2.527104 4.182702 2.756240 9.189199 3.751153 46 H 5.641189 6.969250 3.005546 9.657297 6.671616 47 H 6.641802 7.926101 3.474303 10.554121 7.748228 48 H 6.090597 6.952397 4.187104 11.338879 6.994832 11 12 13 14 15 11 C 0.000000 12 C 2.526159 0.000000 13 C 3.390892 1.551717 0.000000 14 C 4.799089 2.544447 1.563226 0.000000 15 C 5.897730 3.918833 2.562542 1.535152 0.000000 16 C 5.462596 2.976846 2.526402 1.506936 2.481674 17 C 7.239166 4.809172 4.825292 3.916773 4.665034 18 C 6.686327 4.391022 4.275045 3.672863 4.350980 19 C 10.358223 8.947779 8.922499 8.919795 9.277929 20 C 7.391535 5.362245 5.284939 4.937168 5.489370 21 C 8.368407 6.395509 6.522019 6.142992 6.775335 22 C 9.240793 7.469397 7.586154 7.340209 7.892885 23 C 9.242093 7.658073 7.620213 7.538624 7.942902 24 C 8.367381 6.821677 6.596238 6.599919 6.886155 25 C 7.399711 5.630699 5.345124 5.240328 5.575300 26 C 3.313105 2.515594 1.525464 2.537325 2.998016 27 C 3.738595 3.583924 2.536354 3.621036 3.662673 28 C 4.396246 4.719032 3.806062 4.763664 4.651952 29 C 4.696312 5.076520 4.348397 5.118542 5.091924 30 C 4.359228 4.386267 3.844259 4.417088 4.634282 31 C 3.669145 3.103769 2.557284 3.122677 3.614984 32 H 3.131436 4.463971 5.221956 6.637853 7.638961 33 H 1.080374 2.860665 3.597866 4.874959 5.922382 34 H 4.401352 2.663897 1.930569 2.482077 3.077279 35 H 4.910092 2.738188 2.163838 1.091726 2.153322 36 H 8.162085 5.770314 5.884825 4.952560 5.661552 37 H 8.608995 6.547740 6.810689 6.305308 7.047599 38 H 10.072678 8.327377 8.545179 8.269046 8.869973 39 H 8.617311 7.278191 6.938182 7.076299 7.229248 40 H 6.859459 5.149605 4.633940 4.619263 4.804839 41 H 4.034297 3.830415 2.733403 3.865112 3.816600 42 H 5.526349 6.123470 5.431204 6.168421 6.054743 43 H 4.999831 5.062610 4.689741 5.088637 5.345054 44 H 2.720413 1.089663 2.184900 2.813171 4.225213 45 H 3.297675 1.089281 2.176740 2.737669 4.183382 46 H 6.079502 4.222576 2.784013 2.169330 1.091277 47 H 6.848212 4.710781 3.511998 2.171238 1.091848 48 H 5.883976 4.244499 2.834326 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473568 4.226196 0.000000 21 C 4.717581 3.027144 2.500937 3.716518 1.399110 22 C 5.973068 4.402210 3.771734 2.451992 2.418992 23 C 6.320154 5.196350 4.265721 1.433977 2.792219 24 C 5.542387 4.933606 3.763194 2.452139 2.418940 25 C 4.161014 3.753901 2.487154 3.717392 1.398328 26 C 3.869694 6.254457 5.761967 10.288617 6.767450 27 C 4.877324 7.243322 6.561831 10.530618 7.377982 28 C 6.126864 8.530676 7.910494 11.866270 8.755304 29 C 6.576015 8.989328 8.553996 12.910303 9.549340 30 C 5.870133 8.219039 7.962921 12.723020 9.093148 31 C 4.531433 6.861591 6.611903 11.479367 7.764593 32 H 6.785371 7.984056 7.082177 8.879648 7.163113 33 H 5.739890 7.647425 7.230511 11.273938 8.085405 34 H 2.440858 4.190198 3.175596 7.094739 3.780946 35 H 2.120347 4.267093 4.331987 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597055 2.932770 37 H 4.820249 2.742033 2.723899 4.581618 2.158303 38 H 6.858819 5.066165 4.644152 2.672939 3.401457 39 H 6.184472 5.870679 4.631904 2.673275 3.401496 40 H 3.784515 4.022158 2.686836 4.590174 2.148067 41 H 4.899783 7.145640 6.290696 9.775353 6.920511 42 H 7.639176 10.054599 9.629526 13.928276 10.619143 43 H 6.510895 8.775353 8.659504 13.611563 9.864695 44 H 3.387661 5.160741 5.010509 9.858948 6.122995 45 H 2.569508 3.956057 3.547175 8.105963 4.479181 46 H 2.769338 4.791527 4.198238 8.597397 5.102212 47 H 2.685139 4.464756 4.392175 9.447894 5.588100 48 H 3.436932 5.698761 5.407219 10.257788 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398244 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031941 9.070967 9.025998 7.925369 6.718696 27 C 8.702537 9.609486 9.366228 8.152163 7.069786 28 C 10.082640 10.990906 10.725155 9.490143 8.430817 29 C 10.839183 11.846402 11.706893 10.527265 9.387411 30 C 10.316666 11.422785 11.445322 10.360634 9.133105 31 C 8.963136 10.092023 10.174029 9.140592 7.882424 32 H 7.931304 8.369794 8.092868 7.334862 6.839148 33 H 9.088256 10.046346 10.106808 9.216415 8.167942 34 H 5.105340 5.995997 5.839456 4.726916 3.539270 35 H 6.797058 8.065468 8.393867 7.543033 6.170820 36 H 2.929224 4.246287 5.260326 5.271266 4.275221 37 H 1.083876 2.131767 3.383451 3.867950 3.396980 38 H 2.144872 1.083640 2.155119 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263980 9.056684 8.681815 7.414842 6.433362 42 H 11.915900 12.912382 12.744493 11.544439 10.426036 43 H 11.040906 12.199108 12.305221 11.267213 10.007196 44 H 7.076939 8.229149 8.540072 7.772012 6.543504 45 H 5.409973 6.503173 6.798038 6.086269 4.904907 46 H 6.455323 7.445015 7.325343 6.172304 4.940653 47 H 6.782538 7.941403 8.097192 7.135619 5.821582 48 H 7.837351 8.942425 8.944961 7.838029 6.554889 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626639 5.613882 6.430976 7.190903 7.201818 33 H 3.165186 3.687975 4.092629 4.082443 3.605937 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762625 4.037352 4.989103 5.046187 4.094158 36 H 7.308997 8.318972 9.601098 10.029732 9.215619 37 H 8.331633 9.142701 10.508564 11.151185 10.504513 38 H 10.046270 10.630537 12.013705 12.839167 12.369066 39 H 8.149341 8.192186 9.477643 10.607341 10.582088 40 H 5.905070 6.139521 7.478503 8.484793 8.322929 41 H 2.145753 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739796 3.987829 4.920182 4.975284 4.040014 45 H 3.460994 4.488566 5.708036 6.129145 5.423379 46 H 3.319639 3.649077 4.727900 5.433653 5.217466 47 H 4.007903 4.724303 5.633940 5.957156 5.405167 48 H 2.671986 3.194758 3.927421 4.236652 3.850507 31 32 33 34 35 31 C 0.000000 32 H 6.467267 0.000000 33 H 3.108954 4.161364 0.000000 34 H 4.434619 5.022915 4.980541 0.000000 35 H 2.827857 7.126653 4.780455 3.484033 0.000000 36 H 7.860844 8.794912 8.574638 5.230835 5.211450 37 H 9.129083 8.392454 9.261819 5.633141 6.806462 38 H 11.022883 9.122499 10.880963 7.018212 8.931576 39 H 9.437845 7.381377 9.492960 5.012898 8.081814 40 H 7.130808 6.478569 7.590184 2.756915 5.632908 41 H 3.363411 5.279532 4.250981 3.182695 4.521242 42 H 3.383811 7.969331 4.846793 6.933346 6.052370 43 H 2.132492 7.987634 4.103464 6.554138 4.562655 44 H 2.799890 5.158748 2.678221 3.644678 2.561446 45 H 4.098894 4.602184 3.784174 2.559228 3.028728 46 H 4.242268 7.414806 6.258636 2.653989 3.060110 47 H 4.428918 8.595974 6.840326 3.882238 2.514210 48 H 3.069599 7.888030 5.750205 3.754958 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316975 0.000000 38 H 4.708594 2.455995 0.000000 39 H 6.282685 4.951682 4.298160 0.000000 40 H 4.744364 4.292282 4.950941 2.470236 0.000000 41 H 8.221590 8.815416 10.100096 7.352233 5.457132 42 H 11.091001 12.233442 13.910335 11.583512 9.503163 43 H 9.723067 11.144935 13.113515 11.541503 9.239404 44 H 6.056404 7.087520 9.033022 8.286859 6.107763 45 H 4.864528 5.513196 7.319036 6.656127 4.598643 46 H 5.799086 6.885521 8.468992 6.399569 4.061886 47 H 5.351725 6.962972 8.869528 7.555313 5.164355 48 H 6.691924 8.110879 9.929656 8.105686 5.719897 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478591 5.974386 4.513722 0.000000 45 H 4.571400 7.186902 6.069417 1.770147 0.000000 46 H 3.490842 6.387386 6.050838 4.763308 4.411460 47 H 4.893555 6.870283 5.983380 4.909283 4.829053 48 H 3.557919 5.131727 4.545107 4.417892 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299189 0.0724516 0.0654870 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4531619201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000007 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1521. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2788 367. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000132 0.000000765 0.000000126 2 9 0.000000470 0.000001036 0.000000593 3 9 -0.000000383 0.000000433 -0.000000045 4 8 -0.000000143 -0.000000018 -0.000000059 5 7 0.000000690 -0.000000270 0.000000408 6 7 0.000000595 -0.000000327 0.000000165 7 7 0.000001135 -0.000000342 0.000000684 8 7 -0.000000250 0.000000015 -0.000000109 9 7 -0.000000437 -0.000002126 -0.000001090 10 6 0.000000896 -0.000000977 0.000000177 11 6 0.000001159 -0.000000118 0.000000566 12 6 0.000000348 -0.000000181 0.000000397 13 6 -0.000000059 0.000000744 -0.000000048 14 6 -0.000000325 0.000000344 0.000000338 15 6 -0.000000426 0.000000925 -0.000000005 16 6 -0.000000245 0.000000584 -0.000000016 17 6 -0.000000167 0.000000256 0.000000008 18 6 -0.000000021 -0.000000033 -0.000000245 19 6 -0.000000531 -0.000001700 -0.000001024 20 6 -0.000000157 -0.000000536 -0.000000251 21 6 -0.000000072 -0.000000628 -0.000000440 22 6 0.000000117 -0.000001148 -0.000000557 23 6 -0.000000458 -0.000001283 -0.000000767 24 6 -0.000000498 -0.000001245 -0.000000603 25 6 -0.000000492 -0.000000800 -0.000000519 26 6 -0.000000070 0.000000472 0.000000379 27 6 -0.000000104 0.000000437 -0.000000030 28 6 -0.000000075 0.000000525 0.000000194 29 6 -0.000000039 0.000000952 0.000000282 30 6 0.000000186 0.000001149 0.000000425 31 6 -0.000000012 0.000000997 0.000000796 32 1 0.000000986 -0.000001069 0.000000170 33 1 0.000000786 0.000000204 0.000000554 34 1 -0.000000118 -0.000000247 -0.000000042 35 1 -0.000000040 0.000000923 0.000000330 36 1 -0.000000031 0.000000229 0.000000080 37 1 0.000000056 -0.000000435 -0.000000166 38 1 -0.000000019 -0.000001177 -0.000000534 39 1 -0.000000718 -0.000001397 -0.000000918 40 1 -0.000000598 -0.000000644 -0.000000608 41 1 -0.000000243 0.000000088 -0.000000186 42 1 -0.000000069 0.000001110 0.000000401 43 1 0.000000280 0.000001411 0.000000704 44 1 0.000000636 0.000000494 0.000000529 45 1 0.000000586 0.000000071 0.000000336 46 1 -0.000000832 0.000000512 -0.000000315 47 1 -0.000000792 0.000001007 -0.000000088 48 1 -0.000000635 0.000001018 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002126 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000540 RMS 0.000000119 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= -3.77D-11 DEPred=-2.06D-11 R= 1.83D+00 Trust test= 1.83D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00289 0.00326 0.00453 0.00563 0.00754 Eigenvalues --- 0.00895 0.01077 0.01339 0.01647 0.01676 Eigenvalues --- 0.01847 0.01977 0.02125 0.02138 0.02166 Eigenvalues --- 0.02178 0.02194 0.02223 0.02233 0.02238 Eigenvalues --- 0.02245 0.02255 0.02265 0.02276 0.02288 Eigenvalues --- 0.02298 0.02313 0.02337 0.02401 0.02525 Eigenvalues --- 0.02559 0.03062 0.03311 0.03588 0.04418 Eigenvalues --- 0.04829 0.05172 0.05311 0.05533 0.05587 Eigenvalues --- 0.05766 0.05999 0.06740 0.07072 0.07453 Eigenvalues --- 0.08474 0.08539 0.08846 0.09835 0.12973 Eigenvalues --- 0.15126 0.15744 0.15959 0.15964 0.15986 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16019 Eigenvalues --- 0.16039 0.16140 0.16725 0.17444 0.18279 Eigenvalues --- 0.19560 0.19698 0.21880 0.22016 0.22441 Eigenvalues --- 0.22752 0.23095 0.23338 0.23669 0.23979 Eigenvalues --- 0.24153 0.24630 0.24967 0.25007 0.25051 Eigenvalues --- 0.25324 0.25719 0.25833 0.26518 0.27122 Eigenvalues --- 0.28685 0.29481 0.30125 0.30468 0.32712 Eigenvalues --- 0.33096 0.33807 0.34326 0.34635 0.34722 Eigenvalues --- 0.34838 0.35042 0.35177 0.35270 0.35526 Eigenvalues --- 0.35545 0.35584 0.35603 0.35719 0.35759 Eigenvalues --- 0.35983 0.36078 0.36206 0.36481 0.37361 Eigenvalues --- 0.38855 0.40890 0.42138 0.42750 0.43457 Eigenvalues --- 0.43735 0.44443 0.46009 0.46147 0.46767 Eigenvalues --- 0.47312 0.47386 0.47724 0.47872 0.48442 Eigenvalues --- 0.48779 0.48969 0.51896 0.52138 0.52239 Eigenvalues --- 0.52971 0.54068 0.55861 0.59909 0.63259 Eigenvalues --- 0.67029 0.74755 1.31206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-3.04737051D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88547674D-03 Quartic linear search produced a step of -0.19872. Iteration 1 RMS(Cart)= 0.00000932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 -0.00000 0.00000 0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 -0.00000 -0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 0.00000 0.00000 -0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 -0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 0.00000 -0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 0.00000 -0.00000 0.00000 -0.00000 2.18717 R16 2.04290 -0.00000 -0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 -0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 -0.00000 -0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 -0.00000 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1.86281 0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 -0.00000 -0.00000 -0.00000 2.11318 A5 2.25996 0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 0.00000 -0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 -0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 -0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 -0.00000 -0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 0.00000 -0.00000 0.00000 0.00000 1.96771 A16 1.89735 -0.00000 -0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 -0.00000 -0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 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 0.000061 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.756016D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978058 7.926409 6.673590 2 9 0 -1.989415 10.819161 2.821702 3 9 0 2.367582 9.376280 -0.054885 4 8 0 1.084477 8.418437 4.469837 5 7 0 1.125872 11.197405 5.089308 6 7 0 2.143097 10.918406 5.935862 7 7 0 2.702433 12.622697 4.566932 8 7 0 -0.492326 7.381531 6.489976 9 7 0 3.769280 4.254738 11.990175 10 6 0 3.060287 11.796359 5.583942 11 6 0 1.480555 12.212786 4.284070 12 6 0 -0.101834 10.427944 5.115858 13 6 0 -0.055095 9.191356 4.179646 14 6 0 -1.351177 8.339221 4.373845 15 6 0 -1.368895 7.117876 3.443957 16 6 0 -1.478317 7.879552 5.803318 17 6 0 -2.193845 7.228692 8.034138 18 6 0 -0.874524 7.012765 7.765487 19 6 0 2.985389 4.722556 11.278673 20 6 0 0.121031 6.429871 8.682280 21 6 0 -0.114491 6.371351 10.060182 22 6 0 0.818188 5.810045 10.914164 23 6 0 2.013897 5.301911 10.397287 24 6 0 2.264458 5.362004 9.023823 25 6 0 1.322531 5.922488 8.178016 26 6 0 0.069755 9.649389 2.729937 27 6 0 1.178925 9.295015 1.966156 28 6 0 1.283344 9.734470 0.658323 29 6 0 0.320500 10.524931 0.057868 30 6 0 -0.791301 10.885714 0.808374 31 6 0 -0.893040 10.445736 2.114682 32 1 0 4.018738 11.847712 6.081357 33 1 0 0.825722 12.618014 3.526315 34 1 0 0.912951 7.973626 5.322940 35 1 0 -2.207706 8.974707 4.140642 36 1 0 -2.744110 7.002904 8.934749 37 1 0 -1.027607 6.782082 10.475280 38 1 0 0.628827 5.770783 11.980409 39 1 0 3.191766 4.967871 8.624689 40 1 0 1.511330 5.963723 7.112577 41 1 0 1.953982 8.677617 2.398867 42 1 0 0.440848 10.847476 -0.969071 43 1 0 -1.579806 11.502648 0.394563 44 1 0 -0.929715 11.081081 4.841284 45 1 0 -0.240090 10.104671 6.146834 46 1 0 -0.486711 6.499209 3.616845 47 1 0 -2.259827 6.513973 3.627457 48 1 0 -1.377235 7.427813 2.397704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917567 0.000000 3 F 8.714950 5.416648 0.000000 4 O 4.647882 4.234222 4.799680 0.000000 5 N 5.481934 3.871707 5.596521 2.847476 0.000000 6 N 5.976832 5.175471 6.190121 3.085409 1.352495 7 N 7.665579 5.320903 5.657962 4.505886 2.188579 8 N 2.551367 5.245456 7.415747 2.764497 4.375081 9 N 9.342046 12.661560 13.163526 9.005556 10.139536 10 C 7.254340 5.838183 6.175192 4.068834 2.084555 11 C 6.630389 4.015147 5.259193 3.819486 1.343580 12 C 4.117872 2.996525 5.825855 2.421321 1.449150 13 C 4.045190 2.869730 4.882091 1.407210 2.499280 14 C 2.847101 2.994427 5.875228 2.438832 3.849269 15 C 3.697791 3.804177 5.594957 2.960224 5.057035 16 C 1.734587 4.218122 7.165869 2.938790 4.277822 17 C 1.718397 6.332672 9.531581 4.986695 5.953422 18 C 2.540047 6.338189 8.789520 4.083492 5.354879 19 C 8.187440 11.551520 12.267370 7.977045 9.148208 20 C 3.984823 7.620119 9.490330 4.756816 6.053803 21 C 4.699705 8.700226 10.839966 6.072894 7.038386 22 C 6.072311 9.922793 11.637813 6.957297 7.940232 23 C 6.758220 10.190978 11.223790 6.761007 7.982486 24 C 6.291561 9.292055 9.927133 5.610073 7.129424 25 C 4.977356 7.977248 8.988964 4.476274 6.115844 26 C 5.273540 2.370014 3.620750 2.360542 3.013033 27 C 6.427560 3.618475 2.346085 2.654379 3.657319 28 C 7.590261 4.070346 1.346305 4.037218 4.668897 29 C 7.835852 3.614009 2.350033 4.948379 5.139672 30 C 6.923883 2.343800 3.605848 4.797115 4.700968 31 C 5.610521 1.356969 4.059853 3.683377 3.672794 32 H 8.042543 6.912392 6.818193 4.792370 3.126617 33 H 6.810670 3.414285 5.070617 4.312033 2.133346 34 H 4.119033 4.772523 5.744944 0.977273 3.239239 35 H 2.847490 2.277995 6.220688 3.355037 4.117414 36 H 2.453657 7.245876 10.610175 6.049566 6.881716 37 H 4.423414 8.706338 11.364046 6.572967 7.289804 38 H 6.768949 10.780687 12.683500 7.976614 8.785360 39 H 7.115228 9.734315 9.769768 5.797402 7.454793 40 H 4.919294 7.364924 7.984436 3.632065 5.624377 41 H 6.569824 4.507258 2.584588 2.261002 3.778037 42 H 8.867458 4.502993 2.590840 5.991344 6.107017 43 H 7.360080 2.554592 4.506142 5.763560 5.427200 44 H 4.183899 2.295708 6.144182 3.359258 2.073761 45 H 3.538187 3.824544 6.766966 2.722165 2.044085 46 H 4.193733 4.642451 5.468650 2.622912 5.180890 47 H 3.433622 4.388281 6.570035 3.939665 5.961083 48 H 4.592868 3.472143 4.882148 3.366764 5.264988 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445445 6.432294 0.000000 9 N 9.148969 11.236790 7.628257 0.000000 10 C 1.317531 1.358383 5.738699 9.920612 0.000000 11 C 2.200636 1.319478 5.665625 11.311624 2.087733 12 C 2.439810 3.603078 3.364717 10.017496 3.477164 13 C 3.301370 4.419055 2.967198 10.000020 4.296940 14 C 4.615414 5.900610 2.476451 10.045426 5.733860 15 C 5.743493 6.938288 3.180585 10.374789 6.788622 16 C 4.729359 6.442418 1.300655 8.885592 5.999036 17 C 6.068428 8.067859 2.302816 7.749419 7.380579 18 C 5.263800 7.382189 1.381663 6.857085 6.566936 19 C 8.224575 10.370138 6.488163 1.157399 9.081534 20 C 5.637242 7.870884 2.467399 5.383595 6.858433 21 C 6.540827 8.785794 3.729556 4.825826 7.716647 22 C 7.254945 9.499999 4.874470 3.505099 8.323115 23 C 7.173982 9.384084 5.086556 2.591376 8.151139 24 C 6.357973 8.530731 4.254259 3.505678 7.339417 25 C 5.537127 7.735429 2.876107 4.827062 6.652171 26 C 4.023320 4.375626 4.426851 11.337582 4.658123 27 C 4.395861 4.489831 5.188396 11.515003 4.783788 28 C 5.476614 5.062893 6.534333 12.830363 5.627667 29 C 6.166644 5.514153 7.205114 13.913640 6.297655 30 C 5.907867 5.417568 6.682013 13.776844 6.202423 31 C 4.903363 4.866222 5.356597 12.553527 5.430354 32 H 2.098287 2.150987 6.361088 9.624428 1.081058 33 H 3.229561 2.145914 6.159650 12.257481 3.146781 34 H 3.249717 5.038616 1.920248 8.151121 4.392318 35 H 5.092177 6.131804 3.316642 10.936985 6.147893 36 H 6.943289 8.962406 3.345265 7.701447 8.239911 37 H 6.911501 9.106841 4.065527 5.629609 8.110427 38 H 8.082547 10.305736 5.830638 3.487252 9.117803 39 H 6.613499 8.677627 4.894414 3.488349 7.476074 40 H 5.131536 7.227792 2.532281 5.640029 6.225402 41 H 4.191328 4.563369 4.939781 10.716826 4.592947 42 H 7.112017 6.238069 8.277739 14.915921 7.120661 43 H 6.701294 6.082823 7.437761 14.683431 6.967524 44 H 3.265997 3.955293 4.073839 10.944686 4.121077 45 H 2.527104 4.182701 2.756241 9.189200 3.751152 46 H 5.641191 6.969248 3.005562 9.657317 6.671617 47 H 6.641800 7.926106 3.474297 10.554114 7.748229 48 H 6.090611 6.952414 4.187111 11.338895 6.994849 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390894 1.551717 0.000000 14 C 4.799091 2.544446 1.563226 0.000000 15 C 5.897734 3.918833 2.562544 1.535152 0.000000 16 C 5.462596 2.976846 2.526401 1.506936 2.481675 17 C 7.239158 4.809167 4.825288 3.916773 4.665038 18 C 6.686320 4.391017 4.275041 3.672863 4.350985 19 C 10.358211 8.947776 8.922494 8.919794 9.277937 20 C 7.391526 5.362240 5.284934 4.937168 5.489377 21 C 8.368393 6.395502 6.522013 6.142991 6.775342 22 C 9.240778 7.469391 7.586147 7.340209 7.892892 23 C 9.242081 7.658070 7.620208 7.538623 7.942909 24 C 8.367375 6.821677 6.596235 6.599920 6.886163 25 C 7.399705 5.630699 5.345121 5.240328 5.575306 26 C 3.313109 2.515593 1.525463 2.537326 2.998016 27 C 3.738596 3.583921 2.536354 3.621039 3.662679 28 C 4.396247 4.719029 3.806062 4.763667 4.651956 29 C 4.696315 5.076518 4.348396 5.118544 5.091923 30 C 4.359233 4.386266 3.844258 4.417088 4.634277 31 C 3.669151 3.103769 2.557283 3.122677 3.614978 32 H 3.131435 4.463971 5.221958 6.637853 7.638967 33 H 1.080375 2.860666 3.597869 4.874962 5.922385 34 H 4.401352 2.663897 1.930569 2.482079 3.077288 35 H 4.910092 2.738182 2.163837 1.091726 2.153322 36 H 8.162075 5.770308 5.884821 4.952560 5.661557 37 H 8.608978 6.547730 6.810682 6.305307 7.047605 38 H 10.072659 8.327369 8.545172 8.269045 8.869981 39 H 8.617309 7.278193 6.938180 7.076300 7.229255 40 H 6.859460 5.149607 4.633939 4.619264 4.804845 41 H 4.034296 3.830412 2.733403 3.865117 3.816611 42 H 5.526351 6.123468 5.431204 6.168423 6.054742 43 H 4.999838 5.062610 4.689741 5.088637 5.345046 44 H 2.720412 1.089663 2.184899 2.813170 4.225210 45 H 3.297675 1.089281 2.176740 2.737667 4.183383 46 H 6.079498 4.222574 2.784007 2.169331 1.091277 47 H 6.848217 4.710780 3.511999 2.171238 1.091848 48 H 5.883988 4.244502 2.834335 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737623 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717582 3.027144 2.500937 3.716518 1.399110 22 C 5.973068 4.402210 3.771734 2.451991 2.418992 23 C 6.320154 5.196350 4.265721 1.433977 2.792219 24 C 5.542388 4.933606 3.763194 2.452139 2.418940 25 C 4.161014 3.753901 2.487154 3.717392 1.398328 26 C 3.869693 6.254455 5.761963 10.288610 6.767445 27 C 4.877324 7.243319 6.561826 10.530606 7.377975 28 C 6.126865 8.530674 7.910490 11.866257 8.755297 29 C 6.576015 8.989327 8.553993 12.910293 9.549334 30 C 5.870134 8.219039 7.962919 12.723013 9.093145 31 C 4.531434 6.861590 6.611901 11.479361 7.764590 32 H 6.785367 7.984039 7.082162 8.879626 7.163094 33 H 5.739892 7.647420 7.230506 11.273928 8.085398 34 H 2.440856 4.190191 3.175588 7.094732 3.780937 35 H 2.120346 4.267092 4.331985 9.797985 5.703129 36 H 3.489498 1.079292 2.205135 6.597054 2.932770 37 H 4.820249 2.742033 2.723899 4.581619 2.158303 38 H 6.858820 5.066166 4.644152 2.672938 3.401457 39 H 6.184472 5.870679 4.631904 2.673275 3.401496 40 H 3.784514 4.022157 2.686835 4.590174 2.148067 41 H 4.899783 7.145637 6.290690 9.775339 6.920502 42 H 7.639177 10.054599 9.629523 13.928264 10.619137 43 H 6.510896 8.775354 8.659503 13.611558 9.864693 44 H 3.387663 5.160740 5.010509 9.858948 6.122995 45 H 2.569507 3.956050 3.547171 8.105964 4.479179 46 H 2.769349 4.791547 4.198258 8.597417 5.102233 47 H 2.685133 4.464752 4.392170 9.447887 5.588094 48 H 3.436932 5.698762 5.407225 10.257803 6.537323 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410198 2.784513 2.405881 1.384470 0.000000 26 C 8.031934 9.070959 9.025991 7.925364 6.718691 27 C 8.702528 9.609475 9.366217 8.152154 7.069779 28 C 10.082631 10.990895 10.725144 9.490133 8.430808 29 C 10.839176 11.846393 11.706884 10.527257 9.387405 30 C 10.316661 11.422779 11.445315 10.360629 9.133101 31 C 8.963131 10.092018 10.174024 9.140588 7.882420 32 H 7.931277 8.369766 8.092846 7.334849 6.839137 33 H 9.088245 10.046333 10.106798 9.216411 8.167938 34 H 5.105329 5.995987 5.839448 4.726910 3.539264 35 H 6.797056 8.065465 8.393865 7.543032 6.170819 36 H 2.929224 4.246288 5.260326 5.271265 4.275220 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403496 3.868129 39 H 3.868039 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263969 9.056671 8.681803 7.414831 6.433353 42 H 11.915893 12.912373 12.744484 11.544430 10.426029 43 H 11.040903 12.199104 12.305216 11.267209 10.007192 44 H 7.076937 8.229147 8.540072 7.772014 6.543506 45 H 5.409967 6.503169 6.798037 6.086272 4.904910 46 H 6.455345 7.445037 7.325364 6.172323 4.940673 47 H 6.782533 7.941398 8.097186 7.135611 5.821575 48 H 7.837360 8.942436 8.944975 7.838045 6.554903 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626642 5.613883 6.430977 7.190906 7.201823 33 H 3.165191 3.687976 4.092630 4.082446 3.605943 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762628 4.037357 4.989109 5.046193 4.094162 36 H 7.308995 8.318970 9.601097 10.029732 9.215620 37 H 8.331626 9.142691 10.508555 11.151179 10.504509 38 H 10.046261 10.630525 12.013693 12.839158 12.369060 39 H 8.149336 8.192178 9.477633 10.607333 10.582083 40 H 5.905066 6.139515 7.478496 8.484788 8.322925 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739793 3.987825 4.920178 4.975280 4.040011 45 H 3.460993 4.488565 5.708034 6.129143 5.423377 46 H 3.319623 3.649062 4.727882 5.433632 5.217443 47 H 4.007909 4.724313 5.633953 5.957167 5.405175 48 H 2.671996 3.194782 3.927441 4.236659 3.850502 31 32 33 34 35 31 C 0.000000 32 H 6.467272 0.000000 33 H 3.108961 4.161364 0.000000 34 H 4.434619 5.022912 4.980542 0.000000 35 H 2.827859 7.126650 4.780456 3.484033 0.000000 36 H 7.860844 8.794891 8.574631 5.230828 5.211449 37 H 9.129078 8.392423 9.261805 5.633130 6.806458 38 H 11.022877 9.122465 10.880948 7.018200 8.931573 39 H 9.437841 7.381371 9.492959 5.012895 8.081814 40 H 7.130806 6.478567 7.590185 2.756914 5.632908 41 H 3.363411 5.279531 4.250980 3.182695 4.521248 42 H 3.383811 7.969335 4.846795 6.933346 6.052376 43 H 2.132492 7.987640 4.103471 6.554138 4.562658 44 H 2.799887 5.158748 2.678220 3.644678 2.561440 45 H 4.098893 4.602183 3.784173 2.559230 3.028719 46 H 4.242248 7.414808 6.258630 2.654001 3.060110 47 H 4.428923 8.595975 6.840333 3.882238 2.514217 48 H 3.069593 7.888050 5.750214 3.754979 2.473943 36 37 38 39 40 36 H 0.000000 37 H 2.316976 0.000000 38 H 4.708595 2.455995 0.000000 39 H 6.282684 4.951682 4.298159 0.000000 40 H 4.744362 4.292282 4.950941 2.470237 0.000000 41 H 8.221586 8.815405 10.100082 7.352223 5.457126 42 H 11.091002 12.233435 13.910326 11.583503 9.503158 43 H 9.723069 11.144933 13.113511 11.541499 9.239401 44 H 6.056403 7.087516 9.033018 8.286863 6.107767 45 H 4.864519 5.513186 7.319029 6.656134 4.598650 46 H 5.799108 6.885543 8.469015 6.399585 4.061903 47 H 5.351722 6.962968 8.869524 7.555305 5.164346 48 H 6.691924 8.110884 9.929666 8.105704 5.719913 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478587 5.974381 4.513720 0.000000 45 H 4.571399 7.186901 6.069416 1.770147 0.000000 46 H 3.490834 6.387364 6.050815 4.763303 4.411465 47 H 4.893565 6.870296 5.983387 4.909282 4.829049 48 H 3.557951 5.131733 4.545095 4.417887 4.744960 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299187 0.0724518 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4536343747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000016 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2852 2398. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000040 0.000000857 0.000000368 2 9 0.000000363 0.000001136 0.000000669 3 9 -0.000000344 0.000000391 -0.000000086 4 8 -0.000000132 0.000000029 -0.000000129 5 7 0.000000850 -0.000000153 0.000000229 6 7 0.000000650 -0.000000596 0.000000349 7 7 0.000001003 -0.000000518 0.000000400 8 7 -0.000000128 0.000000029 0.000000087 9 7 -0.000000524 -0.000002059 -0.000001147 10 6 0.000000905 -0.000000815 0.000000281 11 6 0.000000795 -0.000000045 0.000000557 12 6 0.000000415 0.000000228 0.000000464 13 6 0.000000161 0.000000354 0.000000128 14 6 -0.000000247 0.000000668 0.000000151 15 6 -0.000000474 0.000000897 -0.000000081 16 6 0.000000021 0.000000490 0.000000131 17 6 -0.000000131 -0.000000013 -0.000000057 18 6 -0.000000191 0.000000050 -0.000000158 19 6 -0.000000259 -0.000001864 -0.000000820 20 6 -0.000000253 -0.000000540 -0.000000378 21 6 -0.000000035 -0.000000518 -0.000000317 22 6 -0.000000318 -0.000001100 -0.000000494 23 6 -0.000000389 -0.000001308 -0.000000789 24 6 -0.000000425 -0.000001088 -0.000000865 25 6 -0.000000546 -0.000000907 -0.000000604 26 6 -0.000000073 0.000000528 0.000000162 27 6 -0.000000153 0.000000413 0.000000065 28 6 -0.000000224 0.000000609 0.000000110 29 6 -0.000000050 0.000000935 0.000000378 30 6 0.000000164 0.000001129 0.000000565 31 6 0.000000233 0.000000947 0.000000396 32 1 0.000000981 -0.000001138 0.000000177 33 1 0.000000952 0.000000166 0.000000684 34 1 -0.000000259 -0.000000182 -0.000000205 35 1 -0.000000121 0.000000798 0.000000291 36 1 -0.000000063 0.000000209 0.000000017 37 1 0.000000066 -0.000000556 -0.000000160 38 1 -0.000000072 -0.000001264 -0.000000508 39 1 -0.000000610 -0.000001324 -0.000000928 40 1 -0.000000498 -0.000000568 -0.000000548 41 1 -0.000000309 0.000000081 -0.000000161 42 1 -0.000000058 0.000001096 0.000000394 43 1 0.000000289 0.000001418 0.000000726 44 1 0.000000643 0.000000472 0.000000604 45 1 0.000000540 0.000000020 0.000000365 46 1 -0.000000746 0.000000495 -0.000000151 47 1 -0.000000786 0.000001076 -0.000000153 48 1 -0.000000569 0.000001034 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000080 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 98 166 DE= 3.18D-11 DEPred=-2.76D-12 R=-1.16D+01 Trust test=-1.16D+01 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00290 0.00334 0.00453 0.00563 0.00723 Eigenvalues --- 0.00893 0.01081 0.01339 0.01660 0.01679 Eigenvalues --- 0.01847 0.01977 0.02125 0.02138 0.02166 Eigenvalues --- 0.02178 0.02193 0.02223 0.02233 0.02238 Eigenvalues --- 0.02244 0.02254 0.02265 0.02275 0.02287 Eigenvalues --- 0.02299 0.02313 0.02332 0.02403 0.02525 Eigenvalues --- 0.02562 0.03079 0.03310 0.03589 0.04411 Eigenvalues --- 0.04827 0.05185 0.05312 0.05534 0.05587 Eigenvalues --- 0.05772 0.05992 0.06740 0.07076 0.07431 Eigenvalues --- 0.08474 0.08539 0.08844 0.09832 0.12967 Eigenvalues --- 0.15132 0.15743 0.15952 0.15963 0.15986 Eigenvalues --- 0.16001 0.16001 0.16004 0.16007 0.16019 Eigenvalues --- 0.16039 0.16137 0.16725 0.17437 0.18264 Eigenvalues --- 0.19562 0.19722 0.21878 0.22016 0.22395 Eigenvalues --- 0.22775 0.23095 0.23349 0.23667 0.23965 Eigenvalues --- 0.24145 0.24631 0.24966 0.25006 0.25054 Eigenvalues --- 0.25326 0.25728 0.25833 0.26505 0.27088 Eigenvalues --- 0.28670 0.29489 0.30128 0.30459 0.32678 Eigenvalues --- 0.33095 0.33803 0.34325 0.34636 0.34721 Eigenvalues --- 0.34838 0.35039 0.35178 0.35272 0.35526 Eigenvalues --- 0.35545 0.35584 0.35603 0.35715 0.35756 Eigenvalues --- 0.35983 0.36078 0.36207 0.36481 0.37359 Eigenvalues --- 0.38849 0.40897 0.42132 0.42752 0.43462 Eigenvalues --- 0.43735 0.44440 0.46012 0.46146 0.46766 Eigenvalues --- 0.47310 0.47385 0.47726 0.47871 0.48443 Eigenvalues --- 0.48775 0.48969 0.51890 0.52146 0.52228 Eigenvalues --- 0.52967 0.54057 0.55863 0.59896 0.63265 Eigenvalues --- 0.67025 0.74080 1.31198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-9.52225217D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.90147145D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 -0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 -0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 -0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 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R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 -0.00000 0.00000 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D103 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D105 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D106 3.12677 0.00000 0.00000 0.00000 0.00000 3.12677 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00036 D111 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D112 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D116 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D121 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.353369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978056 7.926405 6.673587 2 9 0 -1.989413 10.819170 2.821711 3 9 0 2.367565 9.376275 -0.054898 4 8 0 1.084483 8.418442 4.469834 5 7 0 1.125877 11.197409 5.089304 6 7 0 2.143104 10.918413 5.935857 7 7 0 2.702435 12.622700 4.566919 8 7 0 -0.492321 7.381535 6.489981 9 7 0 3.769270 4.254733 11.990186 10 6 0 3.060292 11.796365 5.583932 11 6 0 1.480557 12.212789 4.284064 12 6 0 -0.101828 10.427948 5.115859 13 6 0 -0.055091 9.191360 4.179646 14 6 0 -1.351171 8.339223 4.373846 15 6 0 -1.368881 7.117875 3.443962 16 6 0 -1.478311 7.879556 5.803321 17 6 0 -2.193847 7.228683 8.034134 18 6 0 -0.874524 7.012763 7.765488 19 6 0 2.985381 4.722551 11.278681 20 6 0 0.121029 6.429868 8.682283 21 6 0 -0.114497 6.371345 10.060184 22 6 0 0.818179 5.810037 10.914168 23 6 0 2.013892 5.301907 10.397294 24 6 0 2.264457 5.362004 9.023830 25 6 0 1.322532 5.922487 8.178022 26 6 0 0.069754 9.649394 2.729936 27 6 0 1.178919 9.295016 1.966150 28 6 0 1.283333 9.734469 0.658316 29 6 0 0.320488 10.524932 0.057865 30 6 0 -0.791308 10.885719 0.808376 31 6 0 -0.893042 10.445742 2.114685 32 1 0 4.018745 11.847719 6.081343 33 1 0 0.825721 12.618014 3.526309 34 1 0 0.912957 7.973631 5.322936 35 1 0 -2.207701 8.974705 4.140639 36 1 0 -2.744115 7.002888 8.934741 37 1 0 -1.027615 6.782074 10.475280 38 1 0 0.628815 5.770773 11.980412 39 1 0 3.191767 4.967873 8.624699 40 1 0 1.511335 5.963725 7.112584 41 1 0 1.953977 8.677616 2.398857 42 1 0 0.440831 10.847475 -0.969075 43 1 0 -1.579814 11.502655 0.394569 44 1 0 -0.929711 11.081084 4.841289 45 1 0 -0.240080 10.104673 6.146836 46 1 0 -0.486704 6.499203 3.616867 47 1 0 -2.259820 6.513978 3.627449 48 1 0 -1.377202 7.427809 2.397707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917566 0.000000 3 F 8.714946 5.416648 0.000000 4 O 4.647886 4.234222 4.799682 0.000000 5 N 5.481941 3.871702 5.596529 2.847475 0.000000 6 N 5.976841 5.175466 6.190130 3.085410 1.352495 7 N 7.665586 5.320894 5.657968 4.505883 2.188579 8 N 2.551367 5.245457 7.415751 2.764503 4.375083 9 N 9.342046 12.661564 13.163549 9.005568 10.139549 10 C 7.254349 5.838176 6.175201 4.068833 2.084555 11 C 6.630394 4.015138 5.259199 3.819483 1.343580 12 C 4.117877 2.996522 5.825860 2.421321 1.449150 13 C 4.045192 2.869731 4.882091 1.407210 2.499279 14 C 2.847100 2.994431 5.875223 2.438831 3.849269 15 C 3.697789 3.804188 5.594946 2.960217 5.057032 16 C 1.734587 4.218123 7.165868 2.938792 4.277823 17 C 1.718397 6.332673 9.531582 4.986702 5.953434 18 C 2.540047 6.338190 8.789526 4.083500 5.354888 19 C 8.187440 11.551524 12.267390 7.977056 9.148220 20 C 3.984823 7.620121 9.490340 4.756825 6.053813 21 C 4.699705 8.700227 10.839977 6.072904 7.038399 22 C 6.072310 9.922795 11.637829 6.957308 7.940245 23 C 6.758219 10.190981 11.223808 6.761018 7.982498 24 C 6.291561 9.292059 9.927150 5.610083 7.129433 25 C 4.977355 7.977252 8.988977 4.476284 6.115852 26 C 5.273539 2.370014 3.620750 2.360543 3.013032 27 C 6.427558 3.618475 2.346085 2.654381 3.657323 28 C 7.590258 4.070346 1.346305 4.037220 4.668902 29 C 7.835848 3.614009 2.350033 4.948380 5.139675 30 C 6.923879 2.343800 3.605848 4.797116 4.700967 31 C 5.610519 1.356969 4.059852 3.683378 3.672792 32 H 8.042554 6.912385 6.818202 4.792368 3.126616 33 H 6.810673 3.414275 5.070620 4.312030 2.133346 34 H 4.119037 4.772523 5.744945 0.977273 3.239239 35 H 2.847490 2.277998 6.220679 3.355037 4.117417 36 H 2.453657 7.245876 10.610176 6.049574 6.881731 37 H 4.423413 8.706338 11.364056 6.572977 7.289818 38 H 6.768948 10.780688 12.683516 7.976626 8.785375 39 H 7.115228 9.734319 9.769786 5.797411 7.454800 40 H 4.919295 7.364928 7.984448 3.632074 5.624383 41 H 6.569823 4.507258 2.584588 2.261003 3.778043 42 H 8.867452 4.502992 2.590840 5.991346 6.107021 43 H 7.360075 2.554592 4.506142 5.763561 5.427198 44 H 4.183901 2.295705 6.144188 3.359258 2.073761 45 H 3.538196 3.824542 6.766969 2.722164 2.044085 46 H 4.193718 4.642470 5.468662 2.622911 5.180891 47 H 3.433623 4.388282 6.570017 3.939665 5.961082 48 H 4.592872 3.472162 4.882118 3.366743 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445449 6.432297 0.000000 9 N 9.148986 11.236810 7.628257 0.000000 10 C 1.317531 1.358383 5.738703 9.920633 0.000000 11 C 2.200636 1.319478 5.665627 11.311639 2.087733 12 C 2.439810 3.603078 3.364718 10.017503 3.477164 13 C 3.301370 4.419052 2.967201 10.000028 4.296938 14 C 4.615414 5.900608 2.476452 10.045427 5.733859 15 C 5.743489 6.938282 3.180582 10.374783 6.788617 16 C 4.729362 6.442418 1.300655 8.885592 5.999038 17 C 6.068444 8.067873 2.302816 7.749419 7.380596 18 C 5.263813 7.382200 1.381663 6.857085 6.566949 19 C 8.224591 10.370158 6.488164 1.157399 9.081555 20 C 5.637257 7.870898 2.467399 5.383595 6.858450 21 C 6.540845 8.785812 3.729556 4.825826 7.716668 22 C 7.254964 9.500019 4.874469 3.505100 8.323137 23 C 7.173998 9.384102 5.086556 2.591376 8.151159 24 C 6.357986 8.530744 4.254260 3.505678 7.339432 25 C 5.537139 7.735441 2.876108 4.827062 6.652184 26 C 4.023321 4.375622 4.426855 11.337593 4.658121 27 C 4.395867 4.489831 5.188400 11.515020 4.783791 28 C 5.476620 5.062895 6.534337 12.830381 5.627672 29 C 6.166648 5.514153 7.205118 13.913655 6.297657 30 C 5.907868 5.417563 6.682015 13.776855 6.202422 31 C 4.903362 4.866216 5.356599 12.553536 5.430351 32 H 2.098286 2.150987 6.361092 9.624454 1.081058 33 H 3.229561 2.145914 6.159650 12.257494 3.146780 34 H 3.249719 5.038615 1.920254 8.151131 4.392319 35 H 5.092181 6.131804 3.316643 10.936988 6.147895 36 H 6.943309 8.962425 3.345266 7.701447 8.239933 37 H 6.911520 9.106861 4.065526 5.629609 8.110449 38 H 8.082568 10.305759 5.830638 3.487252 9.117829 39 H 6.613508 8.677638 4.894414 3.488349 7.476086 40 H 5.131544 7.227799 2.532283 5.640029 6.225410 41 H 4.191337 4.563373 4.939786 10.716845 4.592954 42 H 7.112022 6.238069 8.277743 14.915938 7.120665 43 H 6.701294 6.082818 7.437763 14.683440 6.967521 44 H 3.265996 3.955294 4.073838 10.944689 4.121077 45 H 2.527103 4.182702 2.756239 9.189202 3.751152 46 H 5.641190 6.969249 3.005549 9.657299 6.671616 47 H 6.641802 7.926101 3.474305 10.554122 7.748228 48 H 6.090597 6.952396 4.187106 11.338882 6.994831 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390892 1.551717 0.000000 14 C 4.799089 2.544447 1.563226 0.000000 15 C 5.897730 3.918832 2.562542 1.535152 0.000000 16 C 5.462596 2.976846 2.526402 1.506936 2.481674 17 C 7.239170 4.809175 4.825293 3.916773 4.665032 18 C 6.686328 4.391023 4.275046 3.672863 4.350980 19 C 10.358226 8.947782 8.922502 8.919796 9.277931 20 C 7.391537 5.362246 5.284940 4.937169 5.489371 21 C 8.368406 6.395509 6.522020 6.142991 6.775336 22 C 9.240793 7.469398 7.586154 7.340209 7.892886 23 C 9.242095 7.658076 7.620215 7.538624 7.942903 24 C 8.367386 6.821681 6.596241 6.599921 6.886157 25 C 7.399715 5.630703 5.345127 5.240329 5.575301 26 C 3.313106 2.515594 1.525464 2.537324 2.998015 27 C 3.738597 3.583925 2.536354 3.621035 3.662671 28 C 4.396250 4.719033 3.806062 4.763663 4.651949 29 C 4.696315 5.076521 4.348397 5.118541 5.091922 30 C 4.359230 4.386267 3.844259 4.417087 4.634280 31 C 3.669146 3.103769 2.557284 3.122677 3.614983 32 H 3.131435 4.463971 5.221956 6.637852 7.638961 33 H 1.080374 2.860665 3.597865 4.874959 5.922380 34 H 4.401351 2.663896 1.930569 2.482076 3.077279 35 H 4.910092 2.738187 2.163837 1.091726 2.153322 36 H 8.162090 5.770318 5.884827 4.952560 5.661549 37 H 8.608992 6.547738 6.810688 6.305307 7.047599 38 H 10.072676 8.327377 8.545179 8.269046 8.869974 39 H 8.617318 7.278197 6.938186 7.076301 7.229250 40 H 6.859465 5.149610 4.633944 4.619265 4.804840 41 H 4.034300 3.830417 2.733403 3.865112 3.816598 42 H 5.526353 6.123471 5.431204 6.168420 6.054740 43 H 4.999833 5.062610 4.689741 5.088637 5.345053 44 H 2.720413 1.089663 2.184899 2.813171 4.225212 45 H 3.297675 1.089281 2.176740 2.737668 4.183382 46 H 6.079501 4.222575 2.784012 2.169330 1.091277 47 H 6.848212 4.710780 3.511998 2.171238 1.091848 48 H 5.883975 4.244497 2.834325 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737623 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473568 4.226196 0.000000 21 C 4.717581 3.027144 2.500937 3.716518 1.399110 22 C 5.973068 4.402210 3.771734 2.451992 2.418992 23 C 6.320154 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933605 3.763194 2.452139 2.418940 25 C 4.161015 3.753900 2.487154 3.717392 1.398328 26 C 3.869693 6.254458 5.761967 10.288620 6.767452 27 C 4.877323 7.243322 6.561832 10.530622 7.377984 28 C 6.126864 8.530676 7.910495 11.866274 8.755306 29 C 6.576014 8.989328 8.553996 12.910307 9.549341 30 C 5.870133 8.219039 7.962922 12.723023 9.093150 31 C 4.531433 6.861592 6.611903 11.479369 7.764594 32 H 6.785370 7.984058 7.082176 8.879650 7.163112 33 H 5.739890 7.647429 7.230512 11.273941 8.085407 34 H 2.440857 4.190199 3.175596 7.094742 3.780947 35 H 2.120347 4.267093 4.331987 9.797988 5.703131 36 H 3.489498 1.079292 2.205135 6.597054 2.932770 37 H 4.820248 2.742034 2.723899 4.581619 2.158303 38 H 6.858819 5.066165 4.644152 2.672939 3.401457 39 H 6.184473 5.870678 4.631904 2.673275 3.401496 40 H 3.784516 4.022156 2.686835 4.590174 2.148067 41 H 4.899783 7.145641 6.290698 9.775357 6.920513 42 H 7.639175 10.054599 9.629526 13.928280 10.619144 43 H 6.510895 8.775353 8.659504 13.611566 9.864696 44 H 3.387661 5.160745 5.010511 9.858951 6.122997 45 H 2.569507 3.956061 3.547177 8.105966 4.479183 46 H 2.769339 4.791526 4.198238 8.597399 5.102213 47 H 2.685140 4.464754 4.392175 9.447894 5.588100 48 H 3.436932 5.698760 5.407219 10.257790 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398244 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031941 9.070968 9.026000 7.925373 6.718699 27 C 8.702538 9.609487 9.366231 8.152167 7.069790 28 C 10.082641 10.990907 10.725158 9.490147 8.430820 29 C 10.839183 11.846403 11.706896 10.527269 9.387414 30 C 10.316665 11.422785 11.445324 10.360638 9.133108 31 C 8.963135 10.092024 10.174031 9.140595 7.882427 32 H 7.931301 8.369792 8.092869 7.334866 6.839152 33 H 9.088256 10.046346 10.106810 9.216419 8.167945 34 H 5.105339 5.995998 5.839458 4.726919 3.539273 35 H 6.797058 8.065468 8.393868 7.543034 6.170821 36 H 2.929225 4.246288 5.260325 5.271264 4.275219 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263981 9.056686 8.681819 7.414846 6.433366 42 H 11.915900 12.912383 12.744496 11.544443 10.426039 43 H 11.040906 12.199108 12.305223 11.267217 10.007199 44 H 7.076940 8.229150 8.540075 7.772016 6.543508 45 H 5.409972 6.503174 6.798040 6.086273 4.904911 46 H 6.455324 7.445017 7.325345 6.172306 4.940655 47 H 6.782539 7.941404 8.097193 7.135619 5.821582 48 H 7.837352 8.942426 8.944963 7.838031 6.554891 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626641 5.613886 6.430982 7.190908 7.201821 33 H 3.165186 3.687975 4.092630 4.082445 3.605938 34 H 3.200441 3.617294 4.999642 5.880573 5.636136 35 H 2.762624 4.037351 4.989102 5.046186 4.094157 36 H 7.308998 8.318973 9.601098 10.029732 9.215619 37 H 8.331632 9.142700 10.508563 11.151184 10.504512 38 H 10.046270 10.630538 12.013706 12.839168 12.369066 39 H 8.149345 8.192192 9.477649 10.607347 10.582093 40 H 5.905075 6.139526 7.478507 8.484797 8.322933 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407286 3.867059 3.375449 2.163437 1.083323 44 H 2.739795 3.987830 4.920183 4.975284 4.040013 45 H 3.460994 4.488568 5.708037 6.129145 5.423378 46 H 3.319638 3.649074 4.727897 5.433650 5.217464 47 H 4.007902 4.724301 5.633937 5.957153 5.405166 48 H 2.671984 3.194755 3.927418 4.236648 3.850505 31 32 33 34 35 31 C 0.000000 32 H 6.467269 0.000000 33 H 3.108954 4.161364 0.000000 34 H 4.434619 5.022914 4.980540 0.000000 35 H 2.827856 7.126652 4.780455 3.484032 0.000000 36 H 7.860845 8.794916 8.574643 5.230836 5.211450 37 H 9.129081 8.392448 9.261816 5.633140 6.806461 38 H 11.022883 9.122495 10.880962 7.018212 8.931575 39 H 9.437849 7.381384 9.492966 5.012903 8.081816 40 H 7.130813 6.478576 7.590190 2.756921 5.632910 41 H 3.363411 5.279538 4.250981 3.182696 4.521242 42 H 3.383811 7.969338 4.846795 6.933346 6.052369 43 H 2.132492 7.987636 4.103465 6.554138 4.562655 44 H 2.799888 5.158748 2.678221 3.644677 2.561445 45 H 4.098893 4.602183 3.784174 2.559228 3.028727 46 H 4.242267 7.414805 6.258635 2.653989 3.060110 47 H 4.428917 8.595974 6.840325 3.882239 2.514211 48 H 3.069598 7.888030 5.750203 3.754958 2.473949 36 37 38 39 40 36 H 0.000000 37 H 2.316979 0.000000 38 H 4.708596 2.455995 0.000000 39 H 6.282683 4.951682 4.298160 0.000000 40 H 4.744362 4.292282 4.950941 2.470236 0.000000 41 H 8.221590 8.815416 10.100098 7.352239 5.457137 42 H 11.091001 12.233441 13.910336 11.583517 9.503168 43 H 9.723067 11.144934 13.113515 11.541508 9.239408 44 H 6.056409 7.087519 9.033022 8.286864 6.107769 45 H 4.864533 5.513194 7.319036 6.656132 4.598649 46 H 5.799084 6.885523 8.468995 6.399571 4.061887 47 H 5.351721 6.962973 8.869530 7.555313 5.164354 48 H 6.691922 8.110879 9.929657 8.105689 5.719899 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478591 5.974386 4.513721 0.000000 45 H 4.571402 7.186903 6.069416 1.770147 0.000000 46 H 3.490839 6.387383 6.050837 4.763307 4.411460 47 H 4.893552 6.870280 5.983379 4.909282 4.829053 48 H 3.557917 5.131723 4.545106 4.417890 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724516 0.0654870 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4529734199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000015 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3104. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3104. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3097 756. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000002 0.000000734 0.000000222 2 9 0.000000328 0.000001066 0.000000627 3 9 -0.000000345 0.000000437 -0.000000046 4 8 -0.000000155 -0.000000023 0.000000045 5 7 0.000000593 -0.000000002 0.000000314 6 7 0.000000708 -0.000000476 0.000000133 7 7 0.000000911 -0.000000312 0.000000632 8 7 -0.000000195 -0.000000027 -0.000000166 9 7 -0.000000443 -0.000002098 -0.000001135 10 6 0.000001083 -0.000000969 0.000000327 11 6 0.000001041 -0.000000295 0.000000462 12 6 0.000000469 0.000000031 0.000000381 13 6 0.000000058 0.000000570 0.000000057 14 6 -0.000000243 0.000000568 0.000000163 15 6 -0.000000461 0.000000793 0.000000042 16 6 -0.000000311 0.000000397 -0.000000016 17 6 -0.000000159 0.000000317 0.000000032 18 6 -0.000000086 -0.000000040 -0.000000279 19 6 -0.000000542 -0.000001703 -0.000001007 20 6 -0.000000196 -0.000000538 -0.000000238 21 6 -0.000000107 -0.000000658 -0.000000379 22 6 0.000000059 -0.000001152 -0.000000573 23 6 -0.000000378 -0.000001312 -0.000000729 24 6 -0.000000501 -0.000001217 -0.000000602 25 6 -0.000000436 -0.000000794 -0.000000570 26 6 -0.000000066 0.000000543 0.000000298 27 6 -0.000000145 0.000000402 0.000000021 28 6 -0.000000129 0.000000547 0.000000177 29 6 -0.000000068 0.000000982 0.000000337 30 6 0.000000169 0.000001102 0.000000523 31 6 0.000000188 0.000000959 0.000000572 32 1 0.000000998 -0.000001082 0.000000183 33 1 0.000000891 0.000000191 0.000000663 34 1 -0.000000065 -0.000000159 -0.000000209 35 1 -0.000000097 0.000000890 0.000000374 36 1 -0.000000001 0.000000259 0.000000087 37 1 0.000000039 -0.000000472 -0.000000183 38 1 -0.000000041 -0.000001218 -0.000000526 39 1 -0.000000680 -0.000001347 -0.000000917 40 1 -0.000000573 -0.000000592 -0.000000607 41 1 -0.000000251 0.000000088 -0.000000148 42 1 -0.000000043 0.000001114 0.000000406 43 1 0.000000287 0.000001411 0.000000726 44 1 0.000000625 0.000000481 0.000000559 45 1 0.000000547 0.000000033 0.000000351 46 1 -0.000000837 0.000000546 -0.000000345 47 1 -0.000000799 0.000001013 -0.000000060 48 1 -0.000000639 0.000001011 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002098 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000081 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 98 167 DE= -6.46D-11 DEPred=-1.35D-11 R= 4.77D+00 Trust test= 4.77D+00 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00269 0.00314 0.00454 0.00563 0.00658 Eigenvalues --- 0.00892 0.01062 0.01339 0.01603 0.01675 Eigenvalues --- 0.01846 0.01977 0.02125 0.02138 0.02163 Eigenvalues --- 0.02178 0.02193 0.02223 0.02233 0.02238 Eigenvalues --- 0.02245 0.02256 0.02265 0.02277 0.02287 Eigenvalues --- 0.02298 0.02311 0.02330 0.02382 0.02524 Eigenvalues --- 0.02548 0.03055 0.03315 0.03587 0.04420 Eigenvalues --- 0.04821 0.05122 0.05311 0.05533 0.05585 Eigenvalues --- 0.05770 0.05988 0.06740 0.07074 0.07403 Eigenvalues --- 0.08476 0.08540 0.08872 0.09849 0.12975 Eigenvalues --- 0.15131 0.15745 0.15958 0.15964 0.15987 Eigenvalues --- 0.16001 0.16001 0.16004 0.16007 0.16019 Eigenvalues --- 0.16039 0.16141 0.16718 0.17471 0.18306 Eigenvalues --- 0.19578 0.19678 0.21847 0.22017 0.22352 Eigenvalues --- 0.22679 0.23066 0.23332 0.23690 0.23981 Eigenvalues --- 0.24148 0.24629 0.24967 0.25008 0.25058 Eigenvalues --- 0.25322 0.25679 0.25832 0.26539 0.27142 Eigenvalues --- 0.28711 0.29483 0.30125 0.30470 0.32767 Eigenvalues --- 0.33096 0.33817 0.34348 0.34636 0.34722 Eigenvalues --- 0.34838 0.35046 0.35182 0.35271 0.35526 Eigenvalues --- 0.35545 0.35584 0.35603 0.35725 0.35757 Eigenvalues --- 0.35986 0.36079 0.36209 0.36491 0.37363 Eigenvalues --- 0.38888 0.40905 0.42141 0.42753 0.43447 Eigenvalues --- 0.43727 0.44422 0.46008 0.46146 0.46768 Eigenvalues --- 0.47310 0.47385 0.47730 0.47874 0.48442 Eigenvalues --- 0.48781 0.48970 0.51926 0.52175 0.52252 Eigenvalues --- 0.52977 0.54079 0.55866 0.59895 0.63224 Eigenvalues --- 0.67040 0.74583 1.31222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.24137998D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69474603D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 -0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 -0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84769 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 -0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 0.00000 0.00000 0.00000 0.00000 1.86281 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 0.00000 0.00000 0.00000 0.00000 2.25997 A6 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 -0.00000 0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 -0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 0.00000 0.00000 -0.00000 -0.00000 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 -0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 -0.00000 0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A21 1.91525 0.00000 0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 -0.00000 0.00000 0.00000 0.00000 1.86985 A24 1.91185 -0.00000 0.00000 0.00000 0.00000 1.91186 A25 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A26 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A27 1.94766 0.00000 0.00000 0.00000 0.00000 1.94766 A28 1.93272 -0.00000 0.00000 -0.00000 -0.00000 1.93272 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90145 -0.00000 0.00000 -0.00000 -0.00000 1.90145 A32 1.89019 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92382 0.00000 0.00000 0.00000 0.00000 1.92383 A34 1.92587 -0.00000 0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A37 1.89557 -0.00000 0.00000 -0.00000 -0.00000 1.89557 A38 1.88809 0.00000 0.00000 -0.00000 -0.00000 1.88809 A39 1.98330 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14199 0.00000 0.00000 0.00000 0.00000 2.14199 A41 2.15752 -0.00000 0.00000 -0.00000 -0.00000 2.15752 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10941 0.00000 0.00000 0.00000 0.00000 2.10941 A44 2.24536 -0.00000 0.00000 -0.00000 -0.00000 2.24536 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A47 2.20649 0.00000 0.00000 -0.00000 -0.00000 2.20649 A48 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A49 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A50 2.07672 -0.00000 0.00000 0.00000 0.00000 2.07672 A51 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09802 -0.00000 0.00000 -0.00000 -0.00000 2.09802 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08948 0.00000 0.00000 0.00000 0.00000 2.08948 A55 2.09928 -0.00000 0.00000 0.00000 0.00000 2.09928 A56 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A59 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A60 2.08963 0.00000 0.00000 -0.00000 -0.00000 2.08963 A61 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A62 2.09944 -0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10734 -0.00000 0.00000 -0.00000 -0.00000 2.10734 A64 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A66 2.10600 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A67 2.13522 0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 A69 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A70 2.09064 0.00000 0.00000 0.00000 0.00000 2.09065 A71 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A72 2.06804 -0.00000 0.00000 0.00000 0.00000 2.06804 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14053 -0.00000 0.00000 -0.00000 -0.00000 2.14053 A75 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 A76 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A77 2.12217 -0.00000 0.00000 -0.00000 -0.00000 2.12217 A78 2.07931 0.00000 0.00000 0.00000 0.00000 2.07931 A79 2.12245 -0.00000 0.00000 -0.00000 -0.00000 2.12245 A80 2.08142 -0.00000 0.00000 0.00000 0.00000 2.08142 A81 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A82 2.05365 0.00000 0.00000 0.00000 0.00000 2.05365 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15154 A84 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D2 3.11345 0.00000 0.00000 0.00001 0.00001 3.11346 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11453 -0.00000 0.00000 0.00000 0.00000 -3.11453 D5 1.27071 -0.00000 0.00000 0.00001 0.00001 1.27073 D6 -0.83676 0.00000 0.00000 0.00001 0.00001 -0.83675 D7 -2.93556 -0.00000 0.00000 0.00001 0.00001 -2.93555 D8 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D9 3.11820 0.00000 0.00000 0.00000 0.00000 3.11821 D10 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D11 -3.13405 0.00000 0.00000 0.00000 0.00000 -3.13405 D12 -3.11609 -0.00000 0.00000 -0.00001 -0.00001 -3.11610 D13 0.03455 -0.00000 0.00000 -0.00000 -0.00000 0.03455 D14 -1.55948 0.00000 0.00000 0.00000 0.00000 -1.55948 D15 2.58135 -0.00000 0.00000 0.00000 0.00000 2.58136 D16 0.54171 0.00000 0.00000 0.00000 0.00000 0.54171 D17 1.55237 0.00000 0.00000 0.00000 0.00000 1.55237 D18 -0.58998 -0.00000 0.00000 0.00000 0.00000 -0.58998 D19 -2.62963 0.00000 0.00000 0.00000 0.00000 -2.62962 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00075 -0.00000 0.00000 -0.00001 -0.00001 -0.00075 D23 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13513 D24 0.00133 0.00000 0.00000 0.00001 0.00001 0.00133 D25 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00743 -0.00000 0.00000 0.00000 0.00000 -0.00742 D27 -3.12023 -0.00000 0.00000 -0.00001 -0.00001 -3.12024 D28 0.01302 0.00000 0.00000 -0.00000 -0.00000 0.01302 D29 -3.14060 0.00000 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D103 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00017 D104 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D105 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D106 3.12677 -0.00000 0.00000 -0.00000 -0.00000 3.12677 D107 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D110 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D112 3.14118 0.00000 0.00000 -0.00000 -0.00000 3.14118 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.134198D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978042 7.926457 6.673603 2 9 0 -1.989424 10.819144 2.821696 3 9 0 2.367598 9.376307 -0.054875 4 8 0 1.084485 8.418449 4.469842 5 7 0 1.125855 11.197419 5.089302 6 7 0 2.143083 10.918430 5.935856 7 7 0 2.702400 12.622728 4.566926 8 7 0 -0.492323 7.381518 6.489973 9 7 0 3.769264 4.254689 11.990163 10 6 0 3.060264 11.796391 5.583936 11 6 0 1.480527 12.212803 4.284064 12 6 0 -0.101844 10.427945 5.115856 13 6 0 -0.055093 9.191358 4.179646 14 6 0 -1.351168 8.339209 4.373842 15 6 0 -1.368860 7.117854 3.443966 16 6 0 -1.478311 7.879554 5.803319 17 6 0 -2.193833 7.228734 8.034151 18 6 0 -0.874519 7.012776 7.765491 19 6 0 2.985376 4.722515 11.278664 20 6 0 0.121031 6.429869 8.682281 21 6 0 -0.114469 6.371388 10.060188 22 6 0 0.818204 5.810068 10.914168 23 6 0 2.013888 5.301883 10.397282 24 6 0 2.264428 5.361937 9.023812 25 6 0 1.322505 5.922433 8.178009 26 6 0 0.069757 9.649391 2.729937 27 6 0 1.178933 9.295028 1.966160 28 6 0 1.283353 9.734485 0.658328 29 6 0 0.320504 10.524936 0.057869 30 6 0 -0.791303 10.885708 0.808372 31 6 0 -0.893043 10.445729 2.114679 32 1 0 4.018715 11.847755 6.081349 33 1 0 0.825689 12.618023 3.526309 34 1 0 0.912957 7.973627 5.322938 35 1 0 -2.207704 8.974680 4.140624 36 1 0 -2.744094 7.002967 8.934769 37 1 0 -1.027565 6.782160 10.475292 38 1 0 0.628861 5.770837 11.980416 39 1 0 3.191716 4.967764 8.624672 40 1 0 1.511287 5.963640 7.112565 41 1 0 1.953995 8.677637 2.398874 42 1 0 0.440852 10.847482 -0.969068 43 1 0 -1.579813 11.502635 0.394558 44 1 0 -0.929732 11.081073 4.841284 45 1 0 -0.240092 10.104672 6.146834 46 1 0 -0.486682 6.499188 3.616882 47 1 0 -2.259798 6.513953 3.627449 48 1 0 -1.377174 7.427783 2.397710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917539 0.000000 3 F 8.714950 5.416648 0.000000 4 O 4.647875 4.234222 4.799680 0.000000 5 N 5.481895 3.871703 5.596511 2.847475 0.000000 6 N 5.976796 5.175467 6.190106 3.085407 1.352495 7 N 7.665538 5.320898 5.657950 4.505889 2.188579 8 N 2.551367 5.245459 7.415752 2.764504 4.375097 9 N 9.342046 12.661570 13.163533 9.005564 10.139576 10 C 7.254303 5.838178 6.175175 4.068833 2.084555 11 C 6.630347 4.015142 5.259183 3.819488 1.343579 12 C 4.117832 2.996525 5.825851 2.421319 1.449151 13 C 4.045173 2.869730 4.882090 1.407210 2.499279 14 C 2.847101 2.994429 5.875230 2.438832 3.849271 15 C 3.697818 3.804191 5.594964 2.960215 5.057033 16 C 1.734586 4.218116 7.165872 2.938791 4.277818 17 C 1.718397 6.332654 9.531582 4.986691 5.953395 18 C 2.540047 6.338183 8.789524 4.083493 5.354878 19 C 8.187440 11.551529 12.267377 7.977053 9.148245 20 C 3.984823 7.620119 9.490335 4.756821 6.053817 21 C 4.699706 8.700215 10.839958 6.072884 7.038372 22 C 6.072312 9.922787 11.637808 6.957291 7.940230 23 C 6.758220 10.190985 11.223797 6.761015 7.982518 24 C 6.291560 9.292072 9.927153 5.610096 7.129486 25 C 4.977354 7.977264 8.988984 4.476299 6.115902 26 C 5.273526 2.370014 3.620750 2.360542 3.013028 27 C 6.427554 3.618475 2.346085 2.654380 3.657311 28 C 7.590256 4.070346 1.346305 4.037218 4.668887 29 C 7.835843 3.614009 2.350033 4.948379 5.139663 30 C 6.923867 2.343800 3.605848 4.797115 4.700960 31 C 5.610503 1.356969 4.059853 3.683377 3.672787 32 H 8.042509 6.912388 6.818174 4.792369 3.126617 33 H 6.810626 3.414279 5.070610 4.312035 2.133345 34 H 4.119028 4.772524 5.744942 0.977272 3.239250 35 H 2.847486 2.277996 6.220684 3.355038 4.117423 36 H 2.453658 7.245854 10.610176 6.049561 6.881682 37 H 4.423416 8.706316 11.364028 6.572947 7.289761 38 H 6.768952 10.780675 12.683487 7.976601 8.785342 39 H 7.115226 9.734340 9.769798 5.797436 7.454879 40 H 4.919290 7.364947 7.984470 3.632112 5.624464 41 H 6.569823 4.507259 2.584587 2.261003 3.778031 42 H 8.867449 4.502992 2.590841 5.991345 6.107007 43 H 7.360062 2.554593 4.506142 5.763560 5.427193 44 H 4.183847 2.295710 6.144183 3.359257 2.073761 45 H 3.538146 3.824548 6.766961 2.722160 2.044084 46 H 4.193747 4.642475 5.468686 2.622912 5.180894 47 H 3.433671 4.388281 6.570035 3.939665 5.961083 48 H 4.592898 3.472167 4.882135 3.366737 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445464 6.432312 0.000000 9 N 9.149019 11.236847 7.628255 0.000000 10 C 1.317530 1.358384 5.738718 9.920671 0.000000 11 C 2.200636 1.319478 5.665641 11.311669 2.087734 12 C 2.439810 3.603079 3.364727 10.017518 3.477164 13 C 3.301368 4.419056 2.967204 10.000030 4.296939 14 C 4.615416 5.900613 2.476449 10.045421 5.733862 15 C 5.743486 6.938288 3.180565 10.374754 6.788617 16 C 4.729357 6.442415 1.300655 8.885591 5.999034 17 C 6.068404 8.067832 2.302816 7.749420 7.380554 18 C 5.263802 7.382190 1.381662 6.857085 6.566938 19 C 8.224622 10.370190 6.488162 1.157399 9.081589 20 C 5.637262 7.870903 2.467399 5.383595 6.858455 21 C 6.540813 8.785780 3.729554 4.825827 7.716633 22 C 7.254946 9.500000 4.874468 3.505100 8.323116 23 C 7.174023 9.384128 5.086555 2.591376 8.151186 24 C 6.358051 8.530811 4.254259 3.505677 7.339503 25 C 5.537200 7.735501 2.876108 4.827061 6.652249 26 C 4.023314 4.375623 4.426856 11.337590 4.658117 27 C 4.395851 4.489824 5.188401 11.515011 4.783777 28 C 5.476601 5.062882 6.534337 12.830370 5.627653 29 C 6.166633 5.514141 7.205118 13.913647 6.297642 30 C 5.907858 5.417558 6.682016 13.776852 6.202413 31 C 4.903356 4.866215 5.356600 12.553536 5.430347 32 H 2.098287 2.150987 6.361109 9.624498 1.081058 33 H 3.229560 2.145915 6.159662 12.257521 3.146781 34 H 3.249730 5.038631 1.920254 8.151128 4.392332 35 H 5.092187 6.131811 3.316645 10.936989 6.147901 36 H 6.943257 8.962369 3.345265 7.701448 8.239877 37 H 6.911455 9.106791 4.065523 5.629610 8.110378 38 H 8.082529 10.305716 5.830635 3.487253 9.117784 39 H 6.613606 8.677742 4.894415 3.488348 7.476196 40 H 5.131642 7.227896 2.532282 5.640030 6.225514 41 H 4.191319 4.563365 4.939787 10.716833 4.592938 42 H 7.112005 6.238055 8.277743 14.915929 7.120647 43 H 6.701286 6.082813 7.437764 14.683440 6.967514 44 H 3.265996 3.955294 4.073845 10.944705 4.121078 45 H 2.527101 4.182699 2.756253 9.189219 3.751149 46 H 5.641188 6.969259 3.005527 9.657261 6.671618 47 H 6.641801 7.926106 3.474289 10.554092 7.748229 48 H 6.090592 6.952401 4.187090 11.338850 6.994829 11 12 13 14 15 11 C 0.000000 12 C 2.526162 0.000000 13 C 3.390895 1.551717 0.000000 14 C 4.799093 2.544448 1.563228 0.000000 15 C 5.897735 3.918833 2.562543 1.535151 0.000000 16 C 5.462591 2.976838 2.526399 1.506935 2.481675 17 C 7.239131 4.809139 4.825278 3.916772 4.665047 18 C 6.686319 4.391011 4.275040 3.672861 4.350976 19 C 10.358253 8.947796 8.922503 8.919790 9.277904 20 C 7.391541 5.362246 5.284938 4.937166 5.489357 21 C 8.368378 6.395485 6.522004 6.142986 6.775330 22 C 9.240777 7.469384 7.586142 7.340204 7.892874 23 C 9.242116 7.658087 7.620216 7.538619 7.942879 24 C 8.367441 6.821715 6.596255 6.599917 6.886124 25 C 7.399766 5.630736 5.345143 5.240327 5.575270 26 C 3.313105 2.515592 1.525463 2.537327 2.998022 27 C 3.738589 3.583919 2.536353 3.621040 3.662683 28 C 4.396237 4.719026 3.806061 4.763669 4.651964 29 C 4.696304 5.076516 4.348395 5.118545 5.091936 30 C 4.359224 4.386265 3.844258 4.417090 4.634291 31 C 3.669144 3.103768 2.557282 3.122678 3.614990 32 H 3.131435 4.463971 5.221957 6.637855 7.638960 33 H 1.080375 2.860667 3.597869 4.874963 5.922388 34 H 4.401364 2.663903 1.930571 2.482075 3.077267 35 H 4.910098 2.738193 2.163840 1.091726 2.153321 36 H 8.162038 5.770274 5.884809 4.952560 5.661571 37 H 8.608932 6.547691 6.810660 6.305301 7.047603 38 H 10.072640 8.327351 8.545161 8.269040 8.869967 39 H 8.617403 7.278249 6.938211 7.076298 7.229208 40 H 6.859548 5.149666 4.633975 4.619262 4.804797 41 H 4.034292 3.830410 2.733403 3.865118 3.816610 42 H 5.526340 6.123466 5.431203 6.168424 6.054755 43 H 4.999828 5.062609 4.689740 5.088639 5.345063 44 H 2.720415 1.089663 2.184899 2.813171 4.225214 45 H 3.297675 1.089281 2.176740 2.737673 4.183383 46 H 6.079510 4.222577 2.784017 2.169332 1.091277 47 H 6.848216 4.710781 3.511999 2.171237 1.091848 48 H 5.883979 4.244498 2.834324 2.176343 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431491 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605468 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717580 3.027148 2.500937 3.716518 1.399110 22 C 5.973067 4.402213 3.771735 2.451991 2.418991 23 C 6.320153 5.196351 4.265720 1.433977 2.792219 24 C 5.542387 4.933604 3.763193 2.452139 2.418940 25 C 4.161015 3.753898 2.487153 3.717392 1.398328 26 C 3.869691 6.254446 5.761961 10.288618 6.767448 27 C 4.877325 7.243316 6.561827 10.530614 7.377979 28 C 6.126866 8.530672 7.910491 11.866265 8.755301 29 C 6.576015 8.989321 8.553992 12.910300 9.549338 30 C 5.870131 8.219029 7.962916 12.723021 9.093146 31 C 4.531430 6.861578 6.611897 11.479369 7.764591 32 H 6.785367 7.984017 7.082167 8.879691 7.163119 33 H 5.739885 7.647390 7.230502 11.273965 8.085409 34 H 2.440855 4.190189 3.175590 7.094739 3.780942 35 H 2.120346 4.267091 4.331987 9.797989 5.703132 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820246 2.742039 2.723899 4.581619 2.158302 38 H 6.858818 5.066170 4.644153 2.672938 3.401456 39 H 6.184473 5.870676 4.631904 2.673274 3.401496 40 H 3.784514 4.022151 2.686832 4.590175 2.148066 41 H 4.899786 7.145638 6.290694 9.775347 6.920508 42 H 7.639176 10.054594 9.629522 13.928272 10.619141 43 H 6.510892 8.775342 8.659500 13.611566 9.864694 44 H 3.387651 5.160704 5.010497 9.858965 6.122995 45 H 2.569501 3.956019 3.547164 8.105981 4.479183 46 H 2.769340 4.791541 4.198231 8.597363 5.102195 47 H 2.685145 4.464783 4.392177 9.447867 5.588090 48 H 3.436932 5.698773 5.407214 10.257761 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421947 1.397425 0.000000 25 C 2.410198 2.784513 2.405881 1.384470 0.000000 26 C 8.031925 9.070953 9.025998 7.925383 6.718711 27 C 8.702520 9.609470 9.366224 8.152174 7.069800 28 C 10.082623 10.990889 10.725150 9.490152 8.430828 29 C 10.839167 11.846387 11.706890 10.527275 9.387423 30 C 10.316651 11.422773 11.445322 10.360647 9.133118 31 C 8.963121 10.092012 10.174031 9.140606 7.882438 32 H 7.931265 8.369770 8.092901 7.334947 6.839223 33 H 9.088229 10.046330 10.106828 9.216468 8.167990 34 H 5.105322 5.995983 5.839455 4.726930 3.539288 35 H 6.797058 8.065468 8.393869 7.543036 6.170823 36 H 2.929229 4.246292 5.260325 5.271261 4.275215 37 H 1.083876 2.131769 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403496 3.868129 39 H 3.868039 3.403649 2.154311 1.083766 2.145891 40 H 3.390844 3.867316 3.388199 2.140591 1.082823 41 H 8.263962 9.056666 8.681810 7.414853 6.433376 42 H 11.915884 12.912368 12.744490 11.544449 10.426047 43 H 11.040894 12.199098 12.305222 11.267226 10.007208 44 H 7.076917 8.229137 8.540085 7.772047 6.543537 45 H 5.409947 6.503160 6.798052 6.086309 4.904947 46 H 6.455313 7.444998 7.325313 6.172263 4.940615 47 H 6.782544 7.941400 8.097169 7.135579 5.821545 48 H 7.837344 8.942412 8.944937 7.837998 6.554861 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383636 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374712 2.713582 2.389442 1.382162 32 H 5.626636 5.613872 6.430961 7.190892 7.201812 33 H 3.165189 3.687973 4.092623 4.082438 3.605934 34 H 3.200441 3.617292 4.999639 5.880572 5.636136 35 H 2.762625 4.037354 4.989105 5.046188 4.094158 36 H 7.308984 8.318966 9.601093 10.029725 9.215607 37 H 8.331605 9.142672 10.508536 11.151159 10.504488 38 H 10.046250 10.630513 12.013681 12.839145 12.369048 39 H 8.149365 8.192209 9.477664 10.607362 10.582110 40 H 5.905099 6.139551 7.478529 8.484817 8.322952 41 H 2.145754 1.081264 2.143871 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375448 2.163436 1.083323 44 H 2.739795 3.987827 4.920179 4.975282 4.040013 45 H 3.460992 4.488562 5.708031 6.129141 5.423378 46 H 3.319649 3.649093 4.727918 5.433670 5.217479 47 H 4.007907 4.724312 5.633952 5.957167 5.405175 48 H 2.671989 3.194765 3.927433 4.236664 3.850518 31 32 33 34 35 31 C 0.000000 32 H 6.467264 0.000000 33 H 3.108955 4.161365 0.000000 34 H 4.434619 5.022926 4.980552 0.000000 35 H 2.827857 7.126658 4.780461 3.484034 0.000000 36 H 7.860829 8.794859 8.574593 5.230825 5.211448 37 H 9.129057 8.392372 9.261760 5.633114 6.806459 38 H 11.022865 9.122446 10.880929 7.018191 8.931575 39 H 9.437868 7.381510 9.493042 5.012924 8.081818 40 H 7.130833 6.478689 7.590263 2.756957 5.632911 41 H 3.363411 5.279520 4.250979 3.182694 4.521246 42 H 3.383811 7.969318 4.846786 6.933345 6.052371 43 H 2.132492 7.987629 4.103462 6.554138 4.562655 44 H 2.799889 5.158749 2.678222 3.644683 2.561451 45 H 4.098894 4.602180 3.784174 2.559234 3.028738 46 H 4.242278 7.414807 6.258647 2.653975 3.060111 47 H 4.428922 8.595975 6.840331 3.882229 2.514208 48 H 3.069607 7.888027 5.750212 3.754944 2.473948 36 37 38 39 40 36 H 0.000000 37 H 2.316989 0.000000 38 H 4.708602 2.455997 0.000000 39 H 6.282679 4.951682 4.298159 0.000000 40 H 4.744354 4.292280 4.950941 2.470238 0.000000 41 H 8.221587 8.815388 10.100070 7.352257 5.457166 42 H 11.090995 12.233416 13.910313 11.583531 9.503186 43 H 9.723054 11.144912 13.113499 11.541526 9.239426 44 H 6.056359 7.087473 9.032997 8.286912 6.107816 45 H 4.864482 5.513143 7.319008 6.656186 4.598708 46 H 5.799106 6.885522 8.468980 6.399518 4.061834 47 H 5.351760 6.962994 8.869534 7.555259 5.164297 48 H 6.691942 8.110880 9.929648 8.105647 5.719859 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524240 0.000000 44 H 4.478588 5.974383 4.513722 0.000000 45 H 4.571395 7.186899 6.069418 1.770148 0.000000 46 H 3.490858 6.387404 6.050851 4.763310 4.411459 47 H 4.893565 6.870295 5.983386 4.909283 4.829055 48 H 3.557925 5.131741 4.545119 4.417894 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299193 0.0724515 0.0654872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4538383608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000002 0.000017 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2950 2791. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2439 618. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000142 0.000000583 0.000000329 2 9 0.000000292 0.000001146 0.000000706 3 9 -0.000000353 0.000000382 -0.000000097 4 8 -0.000000037 -0.000000061 -0.000000286 5 7 0.000000773 -0.000000545 0.000000579 6 7 0.000000756 -0.000000813 0.000000289 7 7 0.000001317 -0.000000950 0.000000143 8 7 -0.000000287 0.000000197 -0.000000324 9 7 -0.000000478 -0.000002120 -0.000001080 10 6 0.000000664 -0.000000154 0.000000283 11 6 0.000000497 0.000000182 0.000000728 12 6 0.000000706 0.000000720 0.000000321 13 6 -0.000000215 -0.000000255 0.000000461 14 6 0.000000248 0.000001136 0.000000043 15 6 -0.000000933 0.000000699 -0.000000193 16 6 0.000000113 0.000000342 0.000000305 17 6 0.000000044 0.000000177 0.000000131 18 6 -0.000000370 -0.000000133 0.000000201 19 6 -0.000000452 -0.000001700 -0.000001047 20 6 -0.000000312 -0.000000449 -0.000000549 21 6 -0.000000099 -0.000000757 -0.000000102 22 6 -0.000000541 -0.000000910 -0.000000508 23 6 -0.000000137 -0.000001459 -0.000000688 24 6 -0.000000555 -0.000001101 -0.000000989 25 6 -0.000000271 -0.000000735 -0.000000593 26 6 0.000000268 0.000000602 0.000000036 27 6 -0.000000185 0.000000289 0.000000150 28 6 -0.000000307 0.000000692 -0.000000064 29 6 0.000000101 0.000000935 0.000000379 30 6 0.000000094 0.000001148 0.000000657 31 6 0.000000152 0.000000893 0.000000129 32 1 0.000000951 -0.000001208 0.000000230 33 1 0.000001021 0.000000273 0.000000671 34 1 -0.000000312 -0.000000061 -0.000000144 35 1 0.000000096 0.000000942 0.000000357 36 1 -0.000000111 0.000000201 0.000000055 37 1 0.000000095 -0.000000540 -0.000000119 38 1 -0.000000106 -0.000001225 -0.000000484 39 1 -0.000000575 -0.000001354 -0.000000986 40 1 -0.000000443 -0.000000688 -0.000000542 41 1 -0.000000361 0.000000110 -0.000000104 42 1 -0.000000040 0.000001085 0.000000391 43 1 0.000000241 0.000001430 0.000000753 44 1 0.000000639 0.000000391 0.000000672 45 1 0.000000410 0.000000005 0.000000287 46 1 -0.000000623 0.000000585 -0.000000184 47 1 -0.000000644 0.000001109 -0.000000089 48 1 -0.000000587 0.000000965 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002120 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000433 RMS 0.000000106 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 98 168 DE= 3.46D-11 DEPred=-3.13D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00286 0.00332 0.00454 0.00564 0.00679 Eigenvalues --- 0.00892 0.01079 0.01340 0.01646 0.01677 Eigenvalues --- 0.01846 0.01977 0.02125 0.02138 0.02165 Eigenvalues --- 0.02178 0.02193 0.02223 0.02232 0.02238 Eigenvalues --- 0.02244 0.02255 0.02265 0.02277 0.02288 Eigenvalues --- 0.02299 0.02313 0.02329 0.02395 0.02525 Eigenvalues --- 0.02555 0.03085 0.03314 0.03596 0.04420 Eigenvalues --- 0.04829 0.05162 0.05313 0.05534 0.05586 Eigenvalues --- 0.05774 0.05993 0.06740 0.07089 0.07430 Eigenvalues --- 0.08478 0.08540 0.08870 0.09848 0.12973 Eigenvalues --- 0.15131 0.15745 0.15960 0.15965 0.15987 Eigenvalues --- 0.16001 0.16001 0.16004 0.16007 0.16019 Eigenvalues --- 0.16039 0.16141 0.16739 0.17464 0.18304 Eigenvalues --- 0.19577 0.19734 0.21883 0.22017 0.22421 Eigenvalues --- 0.22710 0.23080 0.23338 0.23688 0.23982 Eigenvalues --- 0.24151 0.24631 0.24967 0.25009 0.25058 Eigenvalues --- 0.25323 0.25716 0.25833 0.26541 0.27144 Eigenvalues --- 0.28686 0.29483 0.30126 0.30467 0.32762 Eigenvalues --- 0.33096 0.33815 0.34342 0.34635 0.34723 Eigenvalues --- 0.34840 0.35044 0.35186 0.35272 0.35527 Eigenvalues --- 0.35545 0.35584 0.35603 0.35725 0.35757 Eigenvalues --- 0.35986 0.36079 0.36208 0.36491 0.37364 Eigenvalues --- 0.38896 0.40906 0.42147 0.42754 0.43462 Eigenvalues --- 0.43732 0.44435 0.46010 0.46147 0.46768 Eigenvalues --- 0.47310 0.47385 0.47728 0.47873 0.48442 Eigenvalues --- 0.48782 0.48969 0.51920 0.52188 0.52251 Eigenvalues --- 0.52973 0.54091 0.55867 0.59899 0.63258 Eigenvalues --- 0.67036 0.75363 1.31227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.28442689D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86127590D-03 Quartic linear search produced a step of -0.78480. Iteration 1 RMS(Cart)= 0.00003520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 0.00000 -0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 -0.00000 0.00000 2.54415 R5 2.65924 -0.00000 -0.00000 0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 -0.00000 0.00000 1.84678 R7 2.55584 -0.00000 -0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 -0.00000 -0.00000 0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 -0.00000 0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 -0.00000 0.00000 2.61096 R15 2.18717 0.00000 0.00000 -0.00000 0.00000 2.18717 R16 2.04290 -0.00000 -0.00000 0.00000 0.00000 2.04290 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 -0.00000 0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 -0.00000 0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84769 0.00000 0.00000 -0.00000 0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 0.00000 0.00000 2.06306 R26 2.06221 0.00000 0.00000 -0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 0.00000 -0.00000 2.78464 R32 2.70982 -0.00000 -0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 -0.00000 0.00000 2.64393 R34 2.64246 0.00000 0.00000 -0.00000 0.00000 2.64246 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 -0.00000 0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 -0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 -0.00000 0.00000 2.64075 R40 2.61627 -0.00000 -0.00000 0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63154 -0.00000 -0.00000 0.00000 -0.00000 2.63154 R44 2.63187 0.00000 0.00000 -0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 -0.00000 0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.751383D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978061 7.926395 6.673583 2 9 0 -1.989417 10.819164 2.821706 3 9 0 2.367576 9.376288 -0.054889 4 8 0 1.084477 8.418436 4.469833 5 7 0 1.125875 11.197400 5.089309 6 7 0 2.143097 10.918400 5.935867 7 7 0 2.702439 12.622689 4.566935 8 7 0 -0.492324 7.381533 6.489976 9 7 0 3.769281 4.254751 11.990182 10 6 0 3.060290 11.796351 5.583948 11 6 0 1.480562 12.212779 4.284071 12 6 0 -0.101833 10.427942 5.115858 13 6 0 -0.055095 9.191356 4.179644 14 6 0 -1.351177 8.339220 4.373843 15 6 0 -1.368893 7.117874 3.443955 16 6 0 -1.478317 7.879549 5.803316 17 6 0 -2.193848 7.228678 8.034131 18 6 0 -0.874524 7.012762 7.765485 19 6 0 2.985390 4.722566 11.278677 20 6 0 0.121031 6.429872 8.682279 21 6 0 -0.114488 6.371363 10.060182 22 6 0 0.818191 5.810058 10.914167 23 6 0 2.013898 5.301918 10.397290 24 6 0 2.264455 5.362000 9.023825 25 6 0 1.322528 5.922481 8.178017 26 6 0 0.069753 9.649392 2.729936 27 6 0 1.178922 9.295018 1.966153 28 6 0 1.283339 9.734476 0.658321 29 6 0 0.320495 10.524939 0.057868 30 6 0 -0.791305 10.885721 0.808377 31 6 0 -0.893042 10.445740 2.114683 32 1 0 4.018739 11.847703 6.081365 33 1 0 0.825731 12.618006 3.526313 34 1 0 0.912952 7.973626 5.322936 35 1 0 -2.207706 8.974704 4.140640 36 1 0 -2.744114 7.002883 8.934740 37 1 0 -1.027602 6.782099 10.475279 38 1 0 0.628833 5.770805 11.980412 39 1 0 3.191761 4.967862 8.624692 40 1 0 1.511325 5.963709 7.112577 41 1 0 1.953979 8.677620 2.398862 42 1 0 0.440842 10.847486 -0.969070 43 1 0 -1.579811 11.502656 0.394568 44 1 0 -0.929712 11.081081 4.841286 45 1 0 -0.240089 10.104667 6.146834 46 1 0 -0.486716 6.499201 3.616853 47 1 0 -2.259832 6.513978 3.627445 48 1 0 -1.377220 7.427812 2.397702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917569 0.000000 3 F 8.714950 5.416648 0.000000 4 O 4.647885 4.234222 4.799680 0.000000 5 N 5.481942 3.871709 5.596521 2.847474 0.000000 6 N 5.976837 5.175472 6.190126 3.085410 1.352495 7 N 7.665587 5.320906 5.657960 4.505882 2.188579 8 N 2.551367 5.245455 7.415749 2.764498 4.375075 9 N 9.342045 12.661558 13.163534 9.005559 10.139527 10 C 7.254346 5.838185 6.175196 4.068833 2.084555 11 C 6.630398 4.015150 5.259188 3.819480 1.343579 12 C 4.117879 2.996525 5.825855 2.421321 1.449150 13 C 4.045192 2.869731 4.882091 1.407210 2.499279 14 C 2.847100 2.994428 5.875228 2.438832 3.849269 15 C 3.697786 3.804180 5.594957 2.960222 5.057034 16 C 1.734587 4.218122 7.165870 2.938791 4.277821 17 C 1.718397 6.332673 9.531582 4.986699 5.953427 18 C 2.540047 6.338188 8.789523 4.083495 5.354877 19 C 8.187439 11.551518 12.267378 7.977048 9.148200 20 C 3.984823 7.620118 9.490334 4.756819 6.053798 21 C 4.699705 8.700220 10.839967 6.072894 7.038375 22 C 6.072311 9.922787 11.637816 6.957297 7.940219 23 C 6.758219 10.190976 11.223797 6.761010 7.982478 24 C 6.291560 9.292057 9.927144 5.610079 7.129423 25 C 4.977355 7.977252 8.988973 4.476281 6.115845 26 C 5.273541 2.370014 3.620750 2.360542 3.013033 27 C 6.427560 3.618475 2.346085 2.654379 3.657318 28 C 7.590261 4.070346 1.346305 4.037218 4.668897 29 C 7.835852 3.614009 2.350033 4.948379 5.139673 30 C 6.923883 2.343800 3.605848 4.797115 4.700969 31 C 5.610523 1.356969 4.059853 3.683378 3.672794 32 H 8.042549 6.912395 6.818200 4.792369 3.126617 33 H 6.810679 3.414288 5.070605 4.312026 2.133346 34 H 4.119037 4.772523 5.744945 0.977273 3.239234 35 H 2.847490 2.277996 6.220687 3.355038 4.117416 36 H 2.453657 7.245877 10.610177 6.049570 6.881724 37 H 4.423415 8.706328 11.364044 6.572965 7.289788 38 H 6.768950 10.780679 12.683501 7.976613 8.785344 39 H 7.115227 9.734320 9.769782 5.797410 7.454795 40 H 4.919293 7.364931 7.984449 3.632077 5.624385 41 H 6.569825 4.507258 2.584588 2.261002 3.778036 42 H 8.867457 4.502992 2.590841 5.991344 6.107018 43 H 7.360080 2.554592 4.506142 5.763560 5.427201 44 H 4.183908 2.295708 6.144181 3.359258 2.073761 45 H 3.538195 3.824543 6.766966 2.722165 2.044085 46 H 4.193719 4.642461 5.468665 2.622916 5.180893 47 H 3.433618 4.388276 6.570031 3.939668 5.961082 48 H 4.592868 3.472151 4.882136 3.366751 5.264981 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445437 6.432287 0.000000 9 N 9.148957 11.236775 7.628257 0.000000 10 C 1.317531 1.358383 5.738691 9.920596 0.000000 11 C 2.200636 1.319478 5.665619 11.311613 2.087734 12 C 2.439810 3.603078 3.364713 10.017491 3.477164 13 C 3.301371 4.419054 2.967198 10.000021 4.296940 14 C 4.615414 5.900610 2.476452 10.045426 5.733860 15 C 5.743492 6.938286 3.180587 10.374791 6.788621 16 C 4.729358 6.442417 1.300655 8.885592 5.999034 17 C 6.068431 8.067864 2.302816 7.749418 7.380582 18 C 5.263796 7.382186 1.381662 6.857085 6.566932 19 C 8.224564 10.370125 6.488163 1.157399 9.081519 20 C 5.637235 7.870877 2.467399 5.383595 6.858426 21 C 6.540812 8.785779 3.729554 4.825827 7.716631 22 C 7.254929 9.499983 4.874468 3.505100 8.323097 23 C 7.173971 9.384073 5.086556 2.591376 8.151127 24 C 6.357971 8.530726 4.254261 3.505677 7.339412 25 C 5.537128 7.735428 2.876109 4.827062 6.652170 26 C 4.023324 4.375626 4.426852 11.337584 4.658125 27 C 4.395866 4.489829 5.188397 11.515008 4.783791 28 C 5.476619 5.062893 6.534335 12.830369 5.627671 29 C 6.166649 5.514154 7.205115 13.913644 6.297660 30 C 5.907871 5.417570 6.682013 13.776845 6.202428 31 C 4.903366 4.866224 5.356596 12.553528 5.430357 32 H 2.098287 2.150987 6.361080 9.624410 1.081058 33 H 3.229561 2.145915 6.159644 12.257471 3.146781 34 H 3.249714 5.038610 1.920250 8.151123 4.392313 35 H 5.092179 6.131806 3.316642 10.936985 6.147895 36 H 6.943295 8.962414 3.345265 7.701446 8.239917 37 H 6.911482 9.106823 4.065524 5.629609 8.110407 38 H 8.082528 10.305716 5.830636 3.487252 9.117781 39 H 6.613500 8.677626 4.894416 3.488348 7.476074 40 H 5.131545 7.227798 2.532285 5.640029 6.225409 41 H 4.191333 4.563366 4.939783 10.716833 4.592950 42 H 7.112022 6.238070 8.277741 14.915926 7.120667 43 H 6.701298 6.082827 7.437761 14.683432 6.967529 44 H 3.265996 3.955294 4.073836 10.944680 4.121077 45 H 2.527102 4.182701 2.756234 9.189193 3.751151 46 H 5.641194 6.969252 3.005558 9.657313 6.671620 47 H 6.641802 7.926104 3.474309 10.554131 7.748230 48 H 6.090603 6.952405 4.187110 11.338891 6.994840 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390892 1.551717 0.000000 14 C 4.799090 2.544447 1.563226 0.000000 15 C 5.897732 3.918833 2.562543 1.535151 0.000000 16 C 5.462596 2.976846 2.526402 1.506936 2.481674 17 C 7.239164 4.809172 4.825291 3.916773 4.665034 18 C 6.686318 4.391017 4.275042 3.672863 4.350985 19 C 10.358201 8.947771 8.922494 8.919795 9.277939 20 C 7.391521 5.362238 5.284935 4.937169 5.489377 21 C 8.368380 6.395493 6.522010 6.142989 6.775343 22 C 9.240765 7.469382 7.586145 7.340208 7.892894 23 C 9.242072 7.658065 7.620209 7.538624 7.942911 24 C 8.367373 6.821678 6.596238 6.599922 6.886164 25 C 7.399706 5.630701 5.345126 5.240331 5.575307 26 C 3.313107 2.515593 1.525463 2.537326 2.998017 27 C 3.738591 3.583921 2.536353 3.621039 3.662679 28 C 4.396242 4.719029 3.806062 4.763667 4.651957 29 C 4.696313 5.076518 4.348396 5.118544 5.091925 30 C 4.359233 4.386266 3.844258 4.417089 4.634280 31 C 3.669151 3.103769 2.557283 3.122677 3.614981 32 H 3.131436 4.463971 5.221959 6.637853 7.638965 33 H 1.080374 2.860666 3.597865 4.874961 5.922382 34 H 4.401346 2.663895 1.930569 2.482079 3.077287 35 H 4.910094 2.738185 2.163838 1.091726 2.153322 36 H 8.162084 5.770315 5.884825 4.952560 5.661552 37 H 8.608962 6.547718 6.810676 6.305303 7.047606 38 H 10.072643 8.327358 8.545168 8.269044 8.869983 39 H 8.617309 7.278197 6.938186 7.076303 7.229257 40 H 6.859466 5.149616 4.633948 4.619268 4.804845 41 H 4.034290 3.830412 2.733403 3.865116 3.816609 42 H 5.526349 6.123468 5.431204 6.168423 6.054744 43 H 4.999839 5.062609 4.689741 5.088638 5.345050 44 H 2.720414 1.089663 2.184899 2.813172 4.225212 45 H 3.297675 1.089281 2.176740 2.737667 4.183382 46 H 6.079502 4.222577 2.784013 2.169331 1.091277 47 H 6.848215 4.710780 3.511999 2.171237 1.091848 48 H 5.883980 4.244498 2.834328 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451991 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933604 3.763194 2.452139 2.418940 25 C 4.161015 3.753899 2.487154 3.717392 1.398328 26 C 3.869694 6.254457 5.761964 10.288612 6.767446 27 C 4.877324 7.243321 6.561828 10.530611 7.377978 28 C 6.126865 8.530676 7.910492 11.866263 8.755300 29 C 6.576016 8.989328 8.553994 12.910297 9.549337 30 C 5.870134 8.219040 7.962920 12.723015 9.093145 31 C 4.531434 6.861592 6.611901 11.479362 7.764590 32 H 6.785365 7.984042 7.082157 8.879609 7.163085 33 H 5.739891 7.647427 7.230505 11.273919 8.085394 34 H 2.440857 4.190195 3.175591 7.094734 3.780940 35 H 2.120346 4.267092 4.331985 9.797985 5.703129 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820247 2.742037 2.723899 4.581619 2.158302 38 H 6.858818 5.066167 4.644152 2.672938 3.401457 39 H 6.184474 5.870677 4.631904 2.673275 3.401496 40 H 3.784517 4.022154 2.686835 4.590174 2.148067 41 H 4.899784 7.145639 6.290694 9.775346 6.920506 42 H 7.639177 10.054600 9.629524 13.928269 10.619140 43 H 6.510896 8.775355 8.659503 13.611559 9.864693 44 H 3.387665 5.160746 5.010509 9.858943 6.122993 45 H 2.569506 3.956056 3.547170 8.105957 4.479175 46 H 2.769342 4.791532 4.198248 8.597413 5.102226 47 H 2.685139 4.464755 4.392179 9.447903 5.588107 48 H 3.436932 5.698761 5.407223 10.257800 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031932 9.070958 9.025993 7.925369 6.718697 27 C 8.702528 9.609476 9.366222 8.152162 7.069787 28 C 10.082631 10.990896 10.725149 9.490142 8.430817 29 C 10.839174 11.846392 11.706887 10.527264 9.387412 30 C 10.316657 11.422776 11.445317 10.360634 9.133106 31 C 8.963127 10.092015 10.174025 9.140592 7.882426 32 H 7.931259 8.369746 8.092831 7.334843 6.839135 33 H 9.088235 10.046322 10.106790 9.216408 8.167938 34 H 5.105329 5.995988 5.839450 4.726915 3.539271 35 H 6.797053 8.065464 8.393865 7.543034 6.170821 36 H 2.929227 4.246290 5.260324 5.271262 4.275217 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403496 3.868129 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263970 9.056674 8.681809 7.414840 6.433362 42 H 11.915891 12.912373 12.744488 11.544438 10.426036 43 H 11.040899 12.199100 12.305216 11.267214 10.007198 44 H 7.076928 8.229138 8.540067 7.772015 6.543509 45 H 5.409956 6.503159 6.798031 6.086271 4.904911 46 H 6.455338 7.445031 7.325359 6.172318 4.940666 47 H 6.782548 7.941413 8.097201 7.135625 5.821587 48 H 7.837358 8.942434 8.944972 7.838041 6.554899 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626646 5.613888 6.430983 7.190913 7.201829 33 H 3.165184 3.687966 4.092619 4.082438 3.605939 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762627 4.037356 4.989108 5.046192 4.094161 36 H 7.308997 8.318972 9.601098 10.029733 9.215621 37 H 8.331620 9.142688 10.508551 11.151173 10.504501 38 H 10.046258 10.630525 12.013693 12.839155 12.369055 39 H 8.149344 8.192189 9.477645 10.607344 10.582091 40 H 5.905077 6.139527 7.478508 8.484799 8.322935 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739792 3.987825 4.920177 4.975279 4.040010 45 H 3.460993 4.488565 5.708034 6.129143 5.423377 46 H 3.319636 3.649076 4.727898 5.433648 5.217458 47 H 4.007905 4.724310 5.633948 5.957161 5.405169 48 H 2.671989 3.194769 3.927432 4.236655 3.850504 31 32 33 34 35 31 C 0.000000 32 H 6.467276 0.000000 33 H 3.108958 4.161364 0.000000 34 H 4.434619 5.022908 4.980535 0.000000 35 H 2.827859 7.126652 4.780459 3.484034 0.000000 36 H 7.860845 8.794897 8.574641 5.230832 5.211449 37 H 9.129070 8.392400 9.261791 5.633128 6.806454 38 H 11.022872 9.122440 10.880933 7.018200 8.931570 39 H 9.437848 7.381370 9.492959 5.012902 8.081817 40 H 7.130815 6.478574 7.590191 2.756924 5.632912 41 H 3.363411 5.279536 4.250969 3.182696 4.521247 42 H 3.383811 7.969342 4.846788 6.933346 6.052375 43 H 2.132492 7.987645 4.103470 6.554138 4.562658 44 H 2.799886 5.158748 2.678222 3.644678 2.561444 45 H 4.098893 4.602182 3.784175 2.559228 3.028721 46 H 4.242261 7.414811 6.258633 2.654000 3.060111 47 H 4.428918 8.595976 6.840328 3.882244 2.514212 48 H 3.069595 7.888041 5.750206 3.754969 2.473948 36 37 38 39 40 36 H 0.000000 37 H 2.316986 0.000000 38 H 4.708599 2.455996 0.000000 39 H 6.282679 4.951682 4.298159 0.000000 40 H 4.744357 4.292281 4.950941 2.470237 0.000000 41 H 8.221589 8.815403 10.100083 7.352236 5.457139 42 H 11.091003 12.233430 13.910323 11.583514 9.503169 43 H 9.723070 11.144924 13.113504 11.541507 9.239410 44 H 6.056411 7.087503 9.033006 8.286866 6.107776 45 H 4.864527 5.513172 7.319017 6.656135 4.598657 46 H 5.799091 6.885535 8.469010 6.399582 4.061897 47 H 5.351723 6.962982 8.869540 7.555318 5.164355 48 H 6.691923 8.110884 9.929665 8.105699 5.719907 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478586 5.974380 4.513719 0.000000 45 H 4.571400 7.186900 6.069415 1.770147 0.000000 46 H 3.490846 6.387380 6.050830 4.763308 4.411464 47 H 4.893563 6.870289 5.983380 4.909283 4.829051 48 H 3.557935 5.131731 4.545101 4.417888 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299187 0.0724518 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4535938379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40162.chk" B after Tr= 0.000013 -0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000028 -0.000017 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 501. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2414 2236. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000004 0.000000853 0.000000325 2 9 0.000000339 0.000001122 0.000000664 3 9 -0.000000361 0.000000406 -0.000000078 4 8 -0.000000144 0.000000027 -0.000000147 5 7 0.000000687 -0.000000238 0.000000372 6 7 0.000000721 -0.000000585 0.000000335 7 7 0.000001060 -0.000000518 0.000000410 8 7 -0.000000248 -0.000000084 -0.000000141 9 7 -0.000000523 -0.000002083 -0.000001138 10 6 0.000000832 -0.000000746 0.000000228 11 6 0.000000879 -0.000000053 0.000000557 12 6 0.000000551 0.000000276 0.000000397 13 6 0.000000025 0.000000281 0.000000225 14 6 -0.000000144 0.000000746 0.000000140 15 6 -0.000000548 0.000000828 -0.000000071 16 6 -0.000000099 0.000000441 0.000000113 17 6 -0.000000057 0.000000203 0.000000030 18 6 -0.000000179 -0.000000068 -0.000000083 19 6 -0.000000276 -0.000001823 -0.000000866 20 6 -0.000000262 -0.000000506 -0.000000348 21 6 -0.000000077 -0.000000638 -0.000000342 22 6 -0.000000272 -0.000001033 -0.000000502 23 6 -0.000000394 -0.000001327 -0.000000734 24 6 -0.000000503 -0.000001156 -0.000000913 25 6 -0.000000430 -0.000000802 -0.000000574 26 6 0.000000015 0.000000515 0.000000179 27 6 -0.000000141 0.000000410 0.000000052 28 6 -0.000000190 0.000000604 0.000000106 29 6 -0.000000030 0.000000946 0.000000362 30 6 0.000000151 0.000001145 0.000000519 31 6 0.000000191 0.000000907 0.000000444 32 1 0.000000966 -0.000001137 0.000000194 33 1 0.000000934 0.000000210 0.000000661 34 1 -0.000000241 -0.000000169 -0.000000166 35 1 -0.000000042 0.000000832 0.000000298 36 1 -0.000000055 0.000000230 0.000000062 37 1 0.000000078 -0.000000491 -0.000000150 38 1 -0.000000054 -0.000001214 -0.000000502 39 1 -0.000000627 -0.000001376 -0.000000937 40 1 -0.000000521 -0.000000634 -0.000000564 41 1 -0.000000303 0.000000093 -0.000000140 42 1 -0.000000046 0.000001096 0.000000392 43 1 0.000000267 0.000001418 0.000000732 44 1 0.000000626 0.000000431 0.000000604 45 1 0.000000519 0.000000054 0.000000347 46 1 -0.000000730 0.000000535 -0.000000228 47 1 -0.000000740 0.000001066 -0.000000100 48 1 -0.000000598 0.000001008 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002083 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000047 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 98 169 DE= 1.96D-11 DEPred=-1.75D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00257 0.00316 0.00454 0.00562 0.00606 Eigenvalues --- 0.00890 0.01069 0.01339 0.01624 0.01675 Eigenvalues --- 0.01846 0.01977 0.02125 0.02138 0.02162 Eigenvalues --- 0.02178 0.02192 0.02223 0.02232 0.02238 Eigenvalues --- 0.02245 0.02256 0.02265 0.02277 0.02287 Eigenvalues --- 0.02299 0.02311 0.02322 0.02386 0.02524 Eigenvalues --- 0.02549 0.03087 0.03316 0.03591 0.04417 Eigenvalues --- 0.04828 0.05133 0.05319 0.05535 0.05584 Eigenvalues --- 0.05771 0.05982 0.06740 0.07089 0.07383 Eigenvalues --- 0.08477 0.08541 0.08876 0.09855 0.12971 Eigenvalues --- 0.15130 0.15747 0.15960 0.15967 0.15987 Eigenvalues --- 0.16001 0.16001 0.16004 0.16007 0.16019 Eigenvalues --- 0.16039 0.16141 0.16738 0.17466 0.18334 Eigenvalues --- 0.19583 0.19712 0.21871 0.22017 0.22438 Eigenvalues --- 0.22696 0.23073 0.23333 0.23700 0.23992 Eigenvalues --- 0.24157 0.24628 0.24967 0.25008 0.25058 Eigenvalues --- 0.25324 0.25686 0.25832 0.26555 0.27165 Eigenvalues --- 0.28690 0.29481 0.30125 0.30467 0.32793 Eigenvalues --- 0.33096 0.33815 0.34344 0.34635 0.34722 Eigenvalues --- 0.34840 0.35044 0.35193 0.35271 0.35527 Eigenvalues --- 0.35545 0.35585 0.35603 0.35731 0.35757 Eigenvalues --- 0.35986 0.36079 0.36208 0.36493 0.37369 Eigenvalues --- 0.38954 0.40910 0.42138 0.42757 0.43476 Eigenvalues --- 0.43754 0.44440 0.46014 0.46147 0.46769 Eigenvalues --- 0.47310 0.47386 0.47738 0.47874 0.48445 Eigenvalues --- 0.48784 0.48969 0.51933 0.52208 0.52270 Eigenvalues --- 0.52978 0.54097 0.55880 0.59907 0.63275 Eigenvalues --- 0.67039 0.76524 1.31231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-6.82560688D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56884939D-03 Quartic linear search produced a step of -0.71337. Iteration 1 RMS(Cart)= 0.00002947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 -0.00000 0.00000 -0.00000 3.27789 R2 3.24730 0.00000 -0.00000 0.00000 -0.00000 3.24730 R3 2.56430 0.00000 -0.00000 0.00000 -0.00000 2.56430 R4 2.54415 0.00000 -0.00000 0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 -0.00000 0.00000 -0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 0.00000 -0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 0.00000 -0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 -0.00000 0.00000 2.45788 R14 2.61096 0.00000 -0.00000 0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93232 0.00000 -0.00000 0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 -0.00000 0.00000 -0.00000 0.00000 2.95407 R22 2.88271 0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84770 0.00000 -0.00000 0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 -0.00000 0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 0.00000 2.06329 R28 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 0.00000 2.78464 R32 2.70982 0.00000 0.00000 -0.00000 0.00000 2.70982 R33 2.64393 -0.00000 -0.00000 0.00000 -0.00000 2.64393 R34 2.64246 0.00000 -0.00000 0.00000 0.00000 2.64246 R35 2.61455 -0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 0.00000 2.04823 R37 2.64230 0.00000 -0.00000 0.00000 -0.00000 2.64230 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63154 -0.00000 0.00000 -0.00000 0.00000 2.63154 R44 2.63187 0.00000 -0.00000 0.00000 -0.00000 2.63187 R45 2.61469 0.00000 -0.00000 0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 0.00000 2.61191 R51 2.04718 0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56249 0.00000 -0.00000 0.00000 -0.00000 1.56249 A2 1.86281 -0.00000 0.00000 -0.00000 0.00000 1.86281 A3 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11318 0.00000 -0.00000 0.00000 -0.00000 2.11318 A5 2.25997 -0.00000 0.00000 -0.00000 0.00000 2.25997 A6 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 0.00000 -0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 0.00000 -0.00000 0.00000 0.00000 2.00639 A10 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 -0.00000 -0.00000 0.00000 -0.00000 2.15215 A12 1.92917 0.00000 0.00000 -0.00000 0.00000 1.92917 A13 2.14576 0.00000 -0.00000 0.00000 0.00000 2.14576 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 0.00000 -0.00000 0.00000 -0.00000 1.96770 A16 1.89735 -0.00000 -0.00000 0.00000 0.00000 1.89735 A17 1.85714 -0.00000 -0.00000 0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 0.00000 0.00000 -0.00000 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3.13834 D47 -1.07942 0.00000 0.00001 0.00000 0.00001 -1.07941 D48 -0.01007 -0.00000 -0.00000 0.00000 0.00000 -0.01007 D49 -3.13617 -0.00000 0.00000 0.00000 0.00000 -3.13616 D50 2.06760 0.00000 -0.00000 0.00001 0.00000 2.06760 D51 -1.05849 0.00000 -0.00000 0.00000 0.00000 -1.05849 D52 -2.10670 -0.00000 -0.00000 0.00001 0.00000 -2.10670 D53 1.05039 -0.00000 0.00000 0.00000 0.00000 1.05039 D54 1.00361 0.00000 0.00000 0.00001 0.00001 1.00362 D55 3.09767 0.00000 0.00001 0.00001 0.00001 3.09768 D56 -1.09496 0.00000 0.00000 0.00001 0.00001 -1.09495 D57 -1.14040 0.00000 0.00001 0.00001 0.00001 -1.14039 D58 0.95366 0.00000 0.00001 0.00001 0.00001 0.95368 D59 3.04421 0.00000 0.00001 0.00001 0.00001 3.04423 D60 3.08023 -0.00000 0.00001 0.00001 0.00001 3.08024 D61 -1.10889 -0.00000 0.00001 0.00001 0.00001 -1.10888 D62 0.98166 -0.00000 0.00001 0.00001 0.00001 0.98167 D63 2.38671 -0.00000 -0.00004 -0.00000 -0.00004 2.38667 D64 -0.78623 -0.00000 -0.00003 -0.00001 -0.00004 -0.78626 D65 -1.74360 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-0.00000 -0.00000 -3.12672 D102 0.01492 0.00000 0.00000 -0.00000 0.00000 0.01492 D103 0.00018 -0.00000 -0.00000 0.00000 -0.00000 0.00018 D104 -3.14137 -0.00000 -0.00000 0.00000 0.00000 -3.14137 D105 -0.01164 0.00000 -0.00000 0.00000 0.00000 -0.01164 D106 3.12677 0.00000 -0.00000 0.00000 0.00000 3.12677 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14090 0.00000 -0.00000 0.00000 0.00000 3.14090 D110 -0.00037 0.00000 -0.00000 0.00000 0.00000 -0.00036 D111 -0.00074 0.00000 -0.00000 0.00000 -0.00000 -0.00074 D112 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D116 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 D121 3.13817 -0.00000 -0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 -0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 -0.00000 0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.089781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978043 7.926448 6.673601 2 9 0 -1.989419 10.819154 2.821701 3 9 0 2.367582 9.376289 -0.054886 4 8 0 1.084487 8.418452 4.469841 5 7 0 1.125860 11.197423 5.089301 6 7 0 2.143088 10.918436 5.935857 7 7 0 2.702407 12.622727 4.566918 8 7 0 -0.492321 7.381525 6.489977 9 7 0 3.769259 4.254688 11.990170 10 6 0 3.060270 11.796395 5.583932 11 6 0 1.480533 12.212805 4.284060 12 6 0 -0.101839 10.427951 5.115857 13 6 0 -0.055090 9.191362 4.179647 14 6 0 -1.351165 8.339215 4.373844 15 6 0 -1.368858 7.117859 3.443969 16 6 0 -1.478308 7.879559 5.803322 17 6 0 -2.193836 7.228722 8.034147 18 6 0 -0.874519 7.012774 7.765492 19 6 0 2.985373 4.722515 11.278669 20 6 0 0.121031 6.429867 8.682283 21 6 0 -0.114478 6.371373 10.060188 22 6 0 0.818195 5.810053 10.914168 23 6 0 2.013886 5.301882 10.397285 24 6 0 2.264434 5.361950 9.023818 25 6 0 1.322512 5.922445 8.178013 26 6 0 0.069757 9.649393 2.729937 27 6 0 1.178928 9.295023 1.966155 28 6 0 1.283344 9.734476 0.658322 29 6 0 0.320496 10.524930 0.057865 30 6 0 -0.791306 10.885709 0.808372 31 6 0 -0.893042 10.445733 2.114680 32 1 0 4.018721 11.847758 6.081344 33 1 0 0.825695 12.618023 3.526304 34 1 0 0.912958 7.973632 5.322939 35 1 0 -2.207700 8.974686 4.140627 36 1 0 -2.744099 7.002946 8.934762 37 1 0 -1.027580 6.782133 10.475289 38 1 0 0.628845 5.770811 11.980415 39 1 0 3.191728 4.967788 8.624680 40 1 0 1.511301 5.963662 7.112572 41 1 0 1.953988 8.677629 2.398867 42 1 0 0.440840 10.847473 -0.969074 43 1 0 -1.579815 11.502639 0.394560 44 1 0 -0.929727 11.081079 4.841285 45 1 0 -0.240087 10.104677 6.146834 46 1 0 -0.486681 6.499192 3.616889 47 1 0 -2.259797 6.513960 3.627450 48 1 0 -1.377168 7.427787 2.397713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917546 0.000000 3 F 8.714946 5.416648 0.000000 4 O 4.647879 4.234222 4.799682 0.000000 5 N 5.481907 3.871700 5.596523 2.847476 0.000000 6 N 5.976808 5.175464 6.190123 3.085410 1.352495 7 N 7.665550 5.320892 5.657963 4.505887 2.188579 8 N 2.551367 5.245460 7.415752 2.764505 4.375097 9 N 9.342046 12.661572 13.163544 9.005569 10.139582 10 C 7.254315 5.838174 6.175192 4.068834 2.084555 11 C 6.630358 4.015136 5.259196 3.819486 1.343580 12 C 4.117843 2.996522 5.825858 2.421320 1.449151 13 C 4.045178 2.869730 4.882091 1.407210 2.499279 14 C 2.847102 2.994431 5.875224 2.438831 3.849271 15 C 3.697811 3.804195 5.594952 2.960212 5.057032 16 C 1.734586 4.218118 7.165869 2.938791 4.277819 17 C 1.718397 6.332660 9.531582 4.986696 5.953409 18 C 2.540047 6.338186 8.789525 4.083497 5.354886 19 C 8.187440 11.551531 12.267386 7.977058 9.148251 20 C 3.984823 7.620122 9.490339 4.756825 6.053824 21 C 4.699706 8.700221 10.839967 6.072893 7.038388 22 C 6.072311 9.922792 11.637818 6.957299 7.940245 23 C 6.758219 10.190987 11.223805 6.761019 7.982524 24 C 6.291560 9.292071 9.927156 5.610096 7.129482 25 C 4.977354 7.977263 8.988985 4.476298 6.115897 26 C 5.273529 2.370014 3.620750 2.360543 3.013030 27 C 6.427553 3.618475 2.346085 2.654381 3.657319 28 C 7.590254 4.070346 1.346305 4.037220 4.668897 29 C 7.835842 3.614009 2.350033 4.948380 5.139670 30 C 6.923868 2.343800 3.605848 4.797116 4.700963 31 C 5.610506 1.356969 4.059853 3.683378 3.672788 32 H 8.042521 6.912383 6.818192 4.792370 3.126616 33 H 6.810637 3.414273 5.070619 4.312033 2.133346 34 H 4.119030 4.772523 5.744944 0.977272 3.239250 35 H 2.847488 2.277998 6.220677 3.355037 4.117422 36 H 2.453657 7.245860 10.610176 6.049566 6.881699 37 H 4.423415 8.706325 11.364039 6.572958 7.289784 38 H 6.768950 10.780682 12.683500 7.976611 8.785362 39 H 7.115227 9.734338 9.769799 5.797433 7.454868 40 H 4.919291 7.364944 7.984466 3.632105 5.624450 41 H 6.569821 4.507258 2.584588 2.261004 3.778041 42 H 8.867448 4.502992 2.590841 5.991346 6.107015 43 H 7.360063 2.554592 4.506142 5.763561 5.427194 44 H 4.183859 2.295707 6.144189 3.359258 2.073761 45 H 3.538159 3.824545 6.766966 2.722161 2.044084 46 H 4.193737 4.642480 5.468678 2.622910 5.180894 47 H 3.433662 4.388283 6.570020 3.939664 5.961082 48 H 4.592895 3.472174 4.882116 3.366732 5.264975 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445466 6.432312 0.000000 9 N 9.149026 11.236855 7.628256 0.000000 10 C 1.317531 1.358383 5.738719 9.920681 0.000000 11 C 2.200636 1.319478 5.665640 11.311676 2.087733 12 C 2.439810 3.603078 3.364728 10.017522 3.477164 13 C 3.301370 4.419054 2.967205 10.000034 4.296939 14 C 4.615416 5.900610 2.476450 10.045423 5.733861 15 C 5.743487 6.938283 3.180566 10.374755 6.788616 16 C 4.729360 6.442415 1.300655 8.885591 5.999035 17 C 6.068420 8.067847 2.302816 7.749419 7.380570 18 C 5.263812 7.382198 1.381662 6.857085 6.566948 19 C 8.224629 10.370199 6.488163 1.157399 9.081598 20 C 5.637271 7.870911 2.467399 5.383595 6.858465 21 C 6.540833 8.785800 3.729554 4.825827 7.716655 22 C 7.254964 9.500019 4.874468 3.505100 8.323138 23 C 7.174031 9.384136 5.086555 2.591376 8.151196 24 C 6.358047 8.530806 4.254260 3.505678 7.339500 25 C 5.537196 7.735496 2.876108 4.827062 6.652244 26 C 4.023319 4.375621 4.426857 11.337596 4.658119 27 C 4.395862 4.489830 5.188401 11.515019 4.783787 28 C 5.476614 5.062890 6.534338 12.830379 5.627665 29 C 6.166642 5.514146 7.205118 13.913655 6.297650 30 C 5.907863 5.417558 6.682016 13.776858 6.202416 31 C 4.903358 4.866213 5.356601 12.553541 5.430347 32 H 2.098287 2.150987 6.361110 9.624509 1.081058 33 H 3.229561 2.145914 6.159662 12.257527 3.146780 34 H 3.249732 5.038628 1.920255 8.151134 4.392332 35 H 5.092187 6.131808 3.316645 10.936990 6.147900 36 H 6.943277 8.962390 3.345265 7.701447 8.239898 37 H 6.911482 9.106821 4.065524 5.629609 8.110409 38 H 8.082553 10.305743 5.830636 3.487252 9.117812 39 H 6.613594 8.677728 4.894415 3.488348 7.476183 40 H 5.131627 7.227878 2.532283 5.640030 6.225497 41 H 4.191333 4.563373 4.939787 10.716842 4.592951 42 H 7.112015 6.238062 8.277743 14.915937 7.120656 43 H 6.701289 6.082812 7.437764 14.683445 6.967515 44 H 3.265996 3.955295 4.073844 10.944708 4.121077 45 H 2.527101 4.182700 2.756252 9.189222 3.751150 46 H 5.641189 6.969255 3.005525 9.657260 6.671618 47 H 6.641803 7.926102 3.474292 10.554095 7.748229 48 H 6.090591 6.952394 4.187090 11.338849 6.994826 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390893 1.551717 0.000000 14 C 4.799091 2.544448 1.563226 0.000000 15 C 5.897732 3.918832 2.562542 1.535151 0.000000 16 C 5.462592 2.976840 2.526400 1.506936 2.481675 17 C 7.239144 4.809151 4.825284 3.916772 4.665041 18 C 6.686326 4.391018 4.275044 3.672861 4.350973 19 C 10.358259 8.947800 8.922507 8.919792 9.277905 20 C 7.391548 5.362251 5.284941 4.937166 5.489356 21 C 8.368395 6.395498 6.522011 6.142988 6.775327 22 C 9.240793 7.469395 7.586149 7.340206 7.892872 23 C 9.242123 7.658091 7.620220 7.538621 7.942879 24 C 8.367437 6.821713 6.596255 6.599917 6.886126 25 C 7.399761 5.630733 5.345142 5.240327 5.575272 26 C 3.313105 2.515593 1.525463 2.537325 2.998019 27 C 3.738596 3.583923 2.536354 3.621036 3.662675 28 C 4.396246 4.719031 3.806062 4.763664 4.651955 29 C 4.696310 5.076519 4.348396 5.118542 5.091930 30 C 4.359225 4.386266 3.844258 4.417089 4.634289 31 C 3.669143 3.103768 2.557283 3.122678 3.614990 32 H 3.131435 4.463971 5.221957 6.637854 7.638959 33 H 1.080375 2.860666 3.597866 4.874961 5.922384 34 H 4.401362 2.663902 1.930570 2.482072 3.077265 35 H 4.910096 2.738193 2.163839 1.091726 2.153322 36 H 8.162056 5.770289 5.884816 4.952560 5.661563 37 H 8.608957 6.547710 6.810671 6.305303 7.047598 38 H 10.072662 8.327365 8.545170 8.269042 8.869964 39 H 8.617391 7.278242 6.938208 7.076298 7.229212 40 H 6.859533 5.149656 4.633970 4.619262 4.804802 41 H 4.034300 3.830415 2.733403 3.865113 3.816599 42 H 5.526347 6.123470 5.431204 6.168421 6.054748 43 H 4.999828 5.062609 4.689741 5.088638 5.345062 44 H 2.720414 1.089663 2.184899 2.813171 4.225214 45 H 3.297675 1.089281 2.176740 2.737671 4.183382 46 H 6.079508 4.222576 2.784016 2.169331 1.091277 47 H 6.848214 4.710781 3.511998 2.171237 1.091848 48 H 5.883975 4.244497 2.834321 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431491 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402212 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933604 3.763194 2.452139 2.418940 25 C 4.161015 3.753899 2.487154 3.717392 1.398328 26 C 3.869692 6.254450 5.761965 10.288623 6.767452 27 C 4.877324 7.243318 6.561830 10.530621 7.377983 28 C 6.126864 8.530673 7.910493 11.866273 8.755305 29 C 6.576013 8.989323 8.553994 12.910307 9.549341 30 C 5.870131 8.219031 7.962919 12.723026 9.093149 31 C 4.531431 6.861582 6.611900 11.479373 7.764594 32 H 6.785369 7.984034 7.082177 8.879701 7.163129 33 H 5.739885 7.647403 7.230509 11.273971 8.085415 34 H 2.440854 4.190192 3.175593 7.094744 3.780946 35 H 2.120347 4.267093 4.331988 9.797990 5.703133 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820247 2.742038 2.723899 4.581619 2.158302 38 H 6.858818 5.066168 4.644152 2.672938 3.401456 39 H 6.184473 5.870677 4.631904 2.673274 3.401496 40 H 3.784515 4.022153 2.686834 4.590174 2.148067 41 H 4.899784 7.145639 6.290696 9.775355 6.920512 42 H 7.639175 10.054594 9.629524 13.928279 10.619144 43 H 6.510892 8.775345 8.659502 13.611571 9.864697 44 H 3.387652 5.160716 5.010503 9.858968 6.123000 45 H 2.569502 3.956033 3.547171 8.105985 4.479189 46 H 2.769336 4.791530 4.198225 8.597361 5.102189 47 H 2.685145 4.464775 4.392175 9.447869 5.588090 48 H 3.436932 5.698769 5.407213 10.257760 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031933 9.070961 9.026003 7.925384 6.718711 27 C 8.702528 9.609478 9.366231 8.152176 7.069800 28 C 10.082631 10.990898 10.725157 9.490155 8.430829 29 C 10.839174 11.846395 11.706896 10.527277 9.387423 30 C 10.316658 11.422780 11.445326 10.360647 9.133117 31 C 8.963128 10.092019 10.174035 9.140606 7.882437 32 H 7.931289 8.369794 8.092911 7.334943 6.839218 33 H 9.088245 10.046345 10.106834 9.216464 8.167985 34 H 5.105330 5.995991 5.839459 4.726931 3.539287 35 H 6.797060 8.065470 8.393870 7.543036 6.170823 36 H 2.929228 4.246291 5.260325 5.271262 4.275217 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388199 2.140591 1.082823 41 H 8.263970 9.056676 8.681817 7.414855 6.433376 42 H 11.915892 12.912376 12.744496 11.544450 10.426047 43 H 11.040900 12.199104 12.305226 11.267227 10.007208 44 H 7.076928 8.229147 8.540089 7.772045 6.543534 45 H 5.409961 6.503171 6.798056 6.086306 4.904943 46 H 6.455306 7.444992 7.325310 6.172263 4.940615 47 H 6.782539 7.941397 8.097171 7.135585 5.821551 48 H 7.837342 8.942410 8.944936 7.837998 6.554861 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626638 5.613881 6.430974 7.190900 7.201815 33 H 3.165186 3.687976 4.092629 4.082442 3.605934 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762623 4.037349 4.989100 5.046184 4.094155 36 H 7.308989 8.318968 9.601094 10.029726 9.215610 37 H 8.331616 9.142683 10.508547 11.151169 10.504497 38 H 10.046259 10.630525 12.013692 12.839156 12.369057 39 H 8.149364 8.192208 9.477663 10.607362 10.582109 40 H 5.905095 6.139546 7.478525 8.484814 8.322949 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739797 3.987831 4.920184 4.975285 4.040015 45 H 3.460993 4.488566 5.708035 6.129144 5.423379 46 H 3.319650 3.649088 4.727914 5.433668 5.217480 47 H 4.007903 4.724303 5.633941 5.957157 5.405169 48 H 2.671984 3.194752 3.927419 4.236655 3.850515 31 32 33 34 35 31 C 0.000000 32 H 6.467265 0.000000 33 H 3.108952 4.161364 0.000000 34 H 4.434618 5.022927 4.980549 0.000000 35 H 2.827855 7.126657 4.780458 3.484032 0.000000 36 H 7.860834 8.794881 8.574610 5.230829 5.211450 37 H 9.129066 8.392406 9.261784 5.633123 6.806462 38 H 11.022874 9.122477 10.880949 7.018200 8.931577 39 H 9.437867 7.381495 9.493031 5.012922 8.081818 40 H 7.130830 6.478671 7.590249 2.756951 5.632911 41 H 3.363411 5.279534 4.250984 3.182695 4.521241 42 H 3.383811 7.969329 4.846791 6.933345 6.052367 43 H 2.132492 7.987630 4.103460 6.554138 4.562653 44 H 2.799890 5.158748 2.678223 3.644682 2.561450 45 H 4.098894 4.602181 3.784175 2.559232 3.028737 46 H 4.242281 7.414806 6.258644 2.653973 3.060111 47 H 4.428919 8.595975 6.840327 3.882229 2.514207 48 H 3.069607 7.888023 5.750207 3.754940 2.473951 36 37 38 39 40 36 H 0.000000 37 H 2.316986 0.000000 38 H 4.708600 2.455996 0.000000 39 H 6.282680 4.951682 4.298159 0.000000 40 H 4.744357 4.292281 4.950941 2.470237 0.000000 41 H 8.221588 8.815399 10.100082 7.352256 5.457160 42 H 11.090996 12.233426 13.910324 11.583531 9.503183 43 H 9.723057 11.144920 13.113507 11.541524 9.239423 44 H 6.056374 7.087490 9.033010 8.286905 6.107807 45 H 4.864499 5.513163 7.319023 6.656178 4.598697 46 H 5.799093 6.885513 8.468973 6.399521 4.061837 47 H 5.351749 6.962987 8.869529 7.555269 5.164308 48 H 6.691936 8.110877 9.929645 8.105648 5.719861 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524240 0.000000 44 H 4.478593 5.974387 4.513723 0.000000 45 H 4.571399 7.186902 6.069418 1.770147 0.000000 46 H 3.490850 6.387402 6.050853 4.763310 4.411457 47 H 4.893553 6.870284 5.983382 4.909282 4.829055 48 H 3.557908 5.131731 4.545119 4.417895 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299192 0.0724514 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4531677588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40162.chk" B after Tr= -0.000028 0.000012 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000041 0.000014 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2363 1277. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2788 367. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000226 0.000000544 0.000000219 2 9 0.000000337 0.000001139 0.000000669 3 9 -0.000000360 0.000000406 -0.000000066 4 8 -0.000000049 -0.000000004 -0.000000131 5 7 0.000000605 -0.000000214 0.000000684 6 7 0.000000611 -0.000000628 -0.000000073 7 7 0.000001188 -0.000000463 0.000000543 8 7 -0.000000247 0.000000279 -0.000000070 9 7 -0.000000498 -0.000002041 -0.000001140 10 6 0.000001007 -0.000000625 0.000000332 11 6 0.000000721 -0.000000406 0.000000427 12 6 0.000000657 0.000000464 0.000000390 13 6 -0.000000071 0.000000282 0.000000240 14 6 -0.000000060 0.000000907 0.000000050 15 6 -0.000000756 0.000000707 -0.000000075 16 6 -0.000000014 0.000000190 0.000000177 17 6 0.000000018 0.000000168 0.000000070 18 6 -0.000000163 -0.000000081 -0.000000174 19 6 -0.000000276 -0.000001863 -0.000000815 20 6 -0.000000278 -0.000000507 -0.000000420 21 6 -0.000000120 -0.000000713 -0.000000340 22 6 -0.000000375 -0.000001053 -0.000000463 23 6 -0.000000332 -0.000001320 -0.000000813 24 6 -0.000000474 -0.000001082 -0.000000918 25 6 -0.000000470 -0.000000700 -0.000000557 26 6 0.000000130 0.000000568 0.000000190 27 6 -0.000000207 0.000000346 0.000000084 28 6 -0.000000208 0.000000590 0.000000030 29 6 0.000000011 0.000000938 0.000000376 30 6 0.000000133 0.000001140 0.000000571 31 6 0.000000143 0.000000918 0.000000380 32 1 0.000001004 -0.000001139 0.000000212 33 1 0.000000934 0.000000251 0.000000640 34 1 -0.000000120 -0.000000147 -0.000000115 35 1 -0.000000001 0.000000969 0.000000390 36 1 -0.000000073 0.000000220 0.000000057 37 1 0.000000059 -0.000000555 -0.000000157 38 1 -0.000000066 -0.000001257 -0.000000495 39 1 -0.000000588 -0.000001311 -0.000000926 40 1 -0.000000489 -0.000000604 -0.000000549 41 1 -0.000000285 0.000000088 -0.000000124 42 1 -0.000000033 0.000001111 0.000000400 43 1 0.000000282 0.000001441 0.000000752 44 1 0.000000645 0.000000413 0.000000604 45 1 0.000000447 -0.000000002 0.000000278 46 1 -0.000000731 0.000000574 -0.000000270 47 1 -0.000000728 0.000001051 -0.000000059 48 1 -0.000000635 0.000001010 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000560 RMS 0.000000105 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 98 170 DE= -2.18D-11 DEPred=-3.09D-11 R= 7.06D-01 Trust test= 7.06D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00293 0.00377 0.00457 0.00564 0.00766 Eigenvalues --- 0.00896 0.01091 0.01339 0.01659 0.01681 Eigenvalues --- 0.01848 0.01977 0.02125 0.02139 0.02170 Eigenvalues --- 0.02179 0.02194 0.02223 0.02233 0.02238 Eigenvalues --- 0.02245 0.02256 0.02265 0.02278 0.02288 Eigenvalues --- 0.02299 0.02314 0.02338 0.02407 0.02525 Eigenvalues --- 0.02569 0.03073 0.03313 0.03591 0.04433 Eigenvalues --- 0.04832 0.05191 0.05316 0.05534 0.05588 Eigenvalues --- 0.05775 0.06011 0.06740 0.07088 0.07512 Eigenvalues --- 0.08478 0.08541 0.08865 0.09850 0.12972 Eigenvalues --- 0.15133 0.15746 0.15961 0.15965 0.15987 Eigenvalues --- 0.16001 0.16001 0.16004 0.16007 0.16019 Eigenvalues --- 0.16040 0.16142 0.16761 0.17468 0.18301 Eigenvalues --- 0.19576 0.19764 0.21877 0.22017 0.22433 Eigenvalues --- 0.22810 0.23107 0.23363 0.23690 0.23987 Eigenvalues --- 0.24157 0.24632 0.24968 0.25009 0.25058 Eigenvalues --- 0.25323 0.25738 0.25833 0.26536 0.27158 Eigenvalues --- 0.28731 0.29487 0.30134 0.30477 0.32751 Eigenvalues --- 0.33095 0.33821 0.34347 0.34636 0.34722 Eigenvalues --- 0.34840 0.35046 0.35183 0.35273 0.35527 Eigenvalues --- 0.35545 0.35584 0.35603 0.35726 0.35758 Eigenvalues --- 0.35986 0.36079 0.36213 0.36495 0.37363 Eigenvalues --- 0.38895 0.40918 0.42132 0.42758 0.43468 Eigenvalues --- 0.43755 0.44433 0.46012 0.46146 0.46768 Eigenvalues --- 0.47310 0.47385 0.47739 0.47875 0.48442 Eigenvalues --- 0.48778 0.48969 0.51917 0.52220 0.52241 Eigenvalues --- 0.52974 0.54092 0.55865 0.59898 0.63242 Eigenvalues --- 0.67043 0.75079 1.31205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.47308450D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.92935291D-03 Quartic linear search produced a step of -0.27308. Iteration 1 RMS(Cart)= 0.00001783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 -0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 -0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 -0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 -0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 -0.00000 0.00000 0.00000 2.70982 R33 2.64393 0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 -0.00000 -0.00000 0.00000 0.00000 2.64246 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 0.00000 -0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 -0.00000 -0.00000 -0.00000 -0.00000 2.25997 A6 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 -0.00000 0.00000 -0.00000 0.00000 1.78797 A8 1.96045 0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 -0.00000 -0.00000 0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 0.00000 -0.00000 0.00000 0.00000 2.14576 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 0.00000 -0.00000 0.00000 0.00000 1.89735 A17 1.85714 0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 0.00000 -0.00000 0.00000 0.00000 1.92679 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 -0.00000 -0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86985 0.00000 -0.00000 -0.00000 -0.00000 1.86985 A24 1.91186 0.00000 -0.00000 0.00000 0.00000 1.91186 A25 1.91406 -0.00000 -0.00000 0.00000 -0.00000 1.91406 A26 1.92793 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 -0.00000 0.00000 -0.00000 -0.00000 1.94766 A28 1.93272 0.00000 0.00000 0.00000 0.00000 1.93272 A29 1.88246 0.00000 -0.00000 0.00000 0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 -0.00000 -0.00000 1.90809 A31 1.90145 0.00000 0.00000 -0.00000 -0.00000 1.90145 A32 1.89020 -0.00000 -0.00000 0.00000 0.00000 1.89020 A33 1.92382 -0.00000 -0.00000 -0.00000 -0.00000 1.92382 A34 1.92587 -0.00000 0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A37 1.89557 0.00000 0.00000 0.00000 0.00000 1.89557 A38 1.88809 0.00000 0.00000 0.00000 0.00000 1.88809 A39 1.98331 0.00000 -0.00000 -0.00000 -0.00000 1.98331 A40 2.14199 -0.00000 -0.00000 0.00000 -0.00000 2.14199 A41 2.15752 0.00000 0.00000 -0.00000 0.00000 2.15752 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10941 -0.00000 -0.00000 -0.00000 -0.00000 2.10941 A44 2.24536 0.00000 0.00000 0.00000 0.00000 2.24536 A45 1.99024 0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A47 2.20649 0.00000 -0.00000 0.00000 0.00000 2.20649 A48 2.11244 -0.00000 -0.00000 -0.00000 -0.00000 2.11244 A49 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A50 2.07672 0.00000 -0.00000 -0.00000 -0.00000 2.07672 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09802 0.00000 -0.00000 0.00000 0.00000 2.09802 A53 2.07746 -0.00000 -0.00000 -0.00000 -0.00000 2.07746 A54 2.08948 -0.00000 -0.00000 -0.00000 -0.00000 2.08948 A55 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A56 2.09439 0.00000 -0.00000 0.00000 0.00000 2.09439 A57 2.09320 -0.00000 -0.00000 0.00000 0.00000 2.09320 A58 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.921157D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978050 7.926432 6.673594 2 9 0 -1.989416 10.819166 2.821711 3 9 0 2.367568 9.376285 -0.054896 4 8 0 1.084485 8.418447 4.469836 5 7 0 1.125869 11.197412 5.089305 6 7 0 2.143097 10.918418 5.935858 7 7 0 2.702426 12.622704 4.566917 8 7 0 -0.492324 7.381525 6.489976 9 7 0 3.769268 4.254723 11.990180 10 6 0 3.060284 11.796372 5.583932 11 6 0 1.480549 12.212789 4.284061 12 6 0 -0.101833 10.427947 5.115859 13 6 0 -0.055091 9.191360 4.179646 14 6 0 -1.351168 8.339216 4.373843 15 6 0 -1.368864 7.117862 3.443966 16 6 0 -1.478311 7.879555 5.803319 17 6 0 -2.193842 7.228707 8.034141 18 6 0 -0.874524 7.012767 7.765489 19 6 0 2.985379 4.722542 11.278676 20 6 0 0.121028 6.429867 8.682282 21 6 0 -0.114492 6.371354 10.060184 22 6 0 0.818183 5.810044 10.914168 23 6 0 2.013889 5.301899 10.397290 24 6 0 2.264447 5.361985 9.023825 25 6 0 1.322522 5.922472 8.178018 26 6 0 0.069754 9.649395 2.729936 27 6 0 1.178920 9.295020 1.966150 28 6 0 1.283334 9.734476 0.658317 29 6 0 0.320488 10.524938 0.057867 30 6 0 -0.791309 10.885721 0.808378 31 6 0 -0.893043 10.445741 2.114685 32 1 0 4.018736 11.847728 6.081344 33 1 0 0.825713 12.618012 3.526305 34 1 0 0.912957 7.973626 5.322933 35 1 0 -2.207702 8.974689 4.140628 36 1 0 -2.744108 7.002927 8.934753 37 1 0 -1.027604 6.782094 10.475282 38 1 0 0.628825 5.770788 11.980412 39 1 0 3.191752 4.967844 8.624691 40 1 0 1.511320 5.963702 7.112578 41 1 0 1.953978 8.677621 2.398858 42 1 0 0.440832 10.847483 -0.969072 43 1 0 -1.579816 11.502656 0.394571 44 1 0 -0.929719 11.081080 4.841291 45 1 0 -0.240083 10.104670 6.146836 46 1 0 -0.486692 6.499189 3.616891 47 1 0 -2.259808 6.513969 3.627440 48 1 0 -1.377165 7.427790 2.397709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917551 0.000000 3 F 8.714945 5.416648 0.000000 4 O 4.647883 4.234222 4.799682 0.000000 5 N 5.481919 3.871699 5.596527 2.847473 0.000000 6 N 5.976820 5.175464 6.190129 3.085407 1.352495 7 N 7.665563 5.320890 5.657961 4.505878 2.188579 8 N 2.551367 5.245458 7.415753 2.764507 4.375091 9 N 9.342046 12.661563 13.163548 9.005566 10.139554 10 C 7.254328 5.838173 6.175196 4.068829 2.084555 11 C 6.630371 4.015135 5.259193 3.819478 1.343580 12 C 4.117855 2.996521 5.825860 2.421319 1.449150 13 C 4.045183 2.869730 4.882091 1.407210 2.499278 14 C 2.847102 2.994433 5.875222 2.438831 3.849270 15 C 3.697805 3.804200 5.594947 2.960211 5.057031 16 C 1.734587 4.218120 7.165868 2.938793 4.277820 17 C 1.718397 6.332662 9.531582 4.986701 5.953416 18 C 2.540047 6.338186 8.789527 4.083501 5.354884 19 C 8.187440 11.551523 12.267390 7.977056 9.148226 20 C 3.984823 7.620119 9.490342 4.756827 6.053815 21 C 4.699705 8.700222 10.839976 6.072901 7.038393 22 C 6.072310 9.922791 11.637827 6.957305 7.940241 23 C 6.758220 10.190980 11.223809 6.761019 7.982503 24 C 6.291562 9.292061 9.927155 5.610088 7.129447 25 C 4.977356 7.977254 8.988983 4.476290 6.115866 26 C 5.273532 2.370014 3.620750 2.360543 3.013031 27 C 6.427554 3.618475 2.346085 2.654381 3.657322 28 C 7.590254 4.070346 1.346305 4.037220 4.668900 29 C 7.835843 3.614009 2.350033 4.948380 5.139672 30 C 6.923871 2.343800 3.605848 4.797116 4.700964 31 C 5.610510 1.356969 4.059852 3.683378 3.672789 32 H 8.042533 6.912383 6.818198 4.792365 3.126616 33 H 6.810650 3.414271 5.070612 4.312025 2.133346 34 H 4.119035 4.772523 5.744944 0.977272 3.239244 35 H 2.847490 2.278000 6.220674 3.355038 4.117424 36 H 2.453657 7.245863 10.610176 6.049571 6.881708 37 H 4.423413 8.706331 11.364052 6.572972 7.289804 38 H 6.768949 10.780683 12.683512 7.976621 8.785366 39 H 7.115228 9.734323 9.769793 5.797418 7.454820 40 H 4.919295 7.364932 7.984458 3.632086 5.624404 41 H 6.569821 4.507258 2.584588 2.261004 3.778043 42 H 8.867448 4.502993 2.590840 5.991346 6.107017 43 H 7.360066 2.554592 4.506142 5.763561 5.427194 44 H 4.183873 2.295705 6.144190 3.359257 2.073762 45 H 3.538172 3.824543 6.766968 2.722161 2.044084 46 H 4.193724 4.642488 5.468683 2.622912 5.180894 47 H 3.433653 4.388284 6.570012 3.939665 5.961082 48 H 4.592893 3.472184 4.882103 3.366724 5.264970 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445459 6.432304 0.000000 9 N 9.148993 11.236818 7.628256 0.000000 10 C 1.317531 1.358383 5.738712 9.920642 0.000000 11 C 2.200636 1.319478 5.665633 11.311645 2.087733 12 C 2.439810 3.603078 3.364724 10.017504 3.477164 13 C 3.301370 4.419050 2.967204 10.000027 4.296937 14 C 4.615415 5.900608 2.476450 10.045423 5.733860 15 C 5.743485 6.938279 3.180569 10.374764 6.788613 16 C 4.729361 6.442415 1.300655 8.885591 5.999036 17 C 6.068427 8.067855 2.302816 7.749420 7.380578 18 C 5.263810 7.382196 1.381663 6.857085 6.566946 19 C 8.224599 10.370166 6.488162 1.157399 9.081564 20 C 5.637260 7.870901 2.467399 5.383595 6.858453 21 C 6.540838 8.785806 3.729556 4.825827 7.716661 22 C 7.254961 9.500016 4.874469 3.505100 8.323134 23 C 7.174005 9.384109 5.086555 2.591376 8.151168 24 C 6.358004 8.530761 4.254258 3.505678 7.339452 25 C 5.537157 7.735457 2.876106 4.827062 6.652203 26 C 4.023320 4.375618 4.426857 11.337592 4.658119 27 C 4.395866 4.489826 5.188402 11.515019 4.783789 28 C 5.476618 5.062888 6.534339 12.830380 5.627668 29 C 6.166645 5.514144 7.205119 13.913654 6.297652 30 C 5.907865 5.417557 6.682017 13.776854 6.202417 31 C 4.903359 4.866211 5.356601 12.553535 5.430347 32 H 2.098286 2.150987 6.361102 9.624464 1.081058 33 H 3.229561 2.145914 6.159656 12.257499 3.146780 34 H 3.249726 5.038619 1.920258 8.151131 4.392325 35 H 5.092188 6.131810 3.316645 10.936988 6.147901 36 H 6.943286 8.962400 3.345266 7.701449 8.239908 37 H 6.911505 9.106845 4.065527 5.629609 8.110433 38 H 8.082559 10.305750 5.830638 3.487253 9.117819 39 H 6.613534 8.677664 4.894413 3.488349 7.476115 40 H 5.131571 7.227823 2.532280 5.640029 6.225439 41 H 4.191337 4.563369 4.939788 10.716844 4.592952 42 H 7.112018 6.238060 8.277744 14.915937 7.120659 43 H 6.701290 6.082811 7.437764 14.683439 6.967515 44 H 3.265996 3.955296 4.073841 10.944689 4.121078 45 H 2.527102 4.182702 2.756246 9.189203 3.751151 46 H 5.641187 6.969252 3.005523 9.657266 6.671615 47 H 6.641802 7.926098 3.474301 10.554116 7.748227 48 H 6.090585 6.952385 4.187091 11.338854 6.994818 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390889 1.551717 0.000000 14 C 4.799088 2.544449 1.563226 0.000000 15 C 5.897728 3.918833 2.562541 1.535152 0.000000 16 C 5.462592 2.976843 2.526401 1.506936 2.481673 17 C 7.239152 4.809158 4.825287 3.916773 4.665038 18 C 6.686324 4.391018 4.275045 3.672862 4.350974 19 C 10.358232 8.947784 8.922501 8.919792 9.277913 20 C 7.391538 5.362246 5.284940 4.937167 5.489359 21 C 8.368400 6.395502 6.522016 6.142990 6.775328 22 C 9.240789 7.469393 7.586151 7.340207 7.892875 23 C 9.242100 7.658077 7.620215 7.538621 7.942887 24 C 8.367399 6.821689 6.596244 6.599917 6.886136 25 C 7.399727 5.630711 5.345131 5.240326 5.575282 26 C 3.313101 2.515594 1.525464 2.537324 2.998019 27 C 3.738592 3.583925 2.536354 3.621034 3.662671 28 C 4.396243 4.719033 3.806062 4.763662 4.651952 29 C 4.696307 5.076520 4.348397 5.118541 5.091930 30 C 4.359223 4.386266 3.844259 4.417089 4.634292 31 C 3.669140 3.103768 2.557283 3.122678 3.614993 32 H 3.131435 4.463970 5.221955 6.637852 7.638955 33 H 1.080374 2.860666 3.597862 4.874959 5.922381 34 H 4.401354 2.663901 1.930569 2.482073 3.077264 35 H 4.910097 2.738195 2.163839 1.091726 2.153322 36 H 8.162066 5.770297 5.884819 4.952560 5.661559 37 H 8.608978 6.547726 6.810682 6.305306 7.047596 38 H 10.072668 8.327369 8.545175 8.269044 8.869965 39 H 8.617338 7.278209 6.938192 7.076297 7.229226 40 H 6.859486 5.149624 4.633952 4.619261 4.804817 41 H 4.034296 3.830417 2.733403 3.865109 3.816592 42 H 5.526344 6.123470 5.431204 6.168420 6.054749 43 H 4.999826 5.062608 4.689741 5.088639 5.345066 44 H 2.720416 1.089663 2.184900 2.813173 4.225217 45 H 3.297676 1.089281 2.176739 2.737671 4.183381 46 H 6.079506 4.222578 2.784019 2.169331 1.091277 47 H 6.848209 4.710782 3.511998 2.171237 1.091848 48 H 5.883967 4.244496 2.834317 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605468 5.699690 0.000000 20 C 3.598320 2.533151 1.473568 4.226196 0.000000 21 C 4.717581 3.027144 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451992 2.418992 23 C 6.320153 5.196351 4.265721 1.433977 2.792219 24 C 5.542387 4.933606 3.763194 2.452139 2.418940 25 C 4.161014 3.753901 2.487154 3.717392 1.398328 26 C 3.869693 6.254453 5.761966 10.288620 6.767452 27 C 4.877323 7.243320 6.561832 10.530621 7.377985 28 C 6.126864 8.530674 7.910495 11.866274 8.755307 29 C 6.576014 8.989324 8.553995 12.910306 9.549342 30 C 5.870132 8.219033 7.962920 12.723023 9.093149 31 C 4.531432 6.861585 6.611901 11.479369 7.764593 32 H 6.785368 7.984041 7.082174 8.879661 7.163116 33 H 5.739886 7.647411 7.230508 11.273946 8.085407 34 H 2.440857 4.190198 3.175597 7.094742 3.780949 35 H 2.120348 4.267094 4.331988 9.797989 5.703133 36 H 3.489498 1.079292 2.205135 6.597056 2.932770 37 H 4.820249 2.742033 2.723899 4.581619 2.158303 38 H 6.858819 5.066166 4.644152 2.672939 3.401457 39 H 6.184471 5.870679 4.631904 2.673275 3.401496 40 H 3.784514 4.022157 2.686835 4.590174 2.148067 41 H 4.899783 7.145640 6.290698 9.775357 6.920514 42 H 7.639175 10.054596 9.629526 13.928279 10.619145 43 H 6.510893 8.775346 8.659502 13.611565 9.864695 44 H 3.387656 5.160724 5.010503 9.858951 6.122994 45 H 2.569504 3.956041 3.547170 8.105967 4.479181 46 H 2.769330 4.791519 4.198219 8.597366 5.102187 47 H 2.685146 4.464774 4.392181 9.447889 5.588101 48 H 3.436932 5.698768 5.407213 10.257764 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398244 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031938 9.070965 9.026000 7.925376 6.718703 27 C 8.702535 9.609485 9.366232 8.152171 7.069795 28 C 10.082639 10.990905 10.725159 9.490151 8.430825 29 C 10.839180 11.846400 11.706896 10.527272 9.387418 30 C 10.316662 11.422782 11.445324 10.360641 9.133111 31 C 8.963132 10.092021 10.174031 9.140598 7.882430 32 H 7.931294 8.369789 8.092879 7.334889 6.839172 33 H 9.088250 10.046342 10.106814 9.216431 8.167956 34 H 5.105338 5.995997 5.839459 4.726922 3.539278 35 H 6.797060 8.065470 8.393869 7.543034 6.170821 36 H 2.929225 4.246289 5.260327 5.271266 4.275221 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155119 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263979 9.056684 8.681820 7.414851 6.433372 42 H 11.915897 12.912381 12.744497 11.544447 10.426043 43 H 11.040902 12.199105 12.305222 11.267219 10.007201 44 H 7.076931 8.229144 8.540074 7.772022 6.543514 45 H 5.409965 6.503168 6.798041 6.086279 4.904918 46 H 6.455301 7.444990 7.325314 6.172271 4.940622 47 H 6.782545 7.941406 8.097188 7.135609 5.821573 48 H 7.837341 8.942411 8.944940 7.838003 6.554866 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626638 5.613884 6.430978 7.190903 7.201817 33 H 3.165180 3.687969 4.092622 4.082435 3.605929 34 H 3.200441 3.617292 4.999641 5.880572 5.636136 35 H 2.762622 4.037347 4.989097 5.046182 4.094154 36 H 7.308992 8.318970 9.601096 10.029727 9.215611 37 H 8.331626 9.142695 10.508558 11.151179 10.504506 38 H 10.046266 10.630534 12.013702 12.839163 12.369061 39 H 8.149351 8.192198 9.477655 10.607353 10.582098 40 H 5.905082 6.139535 7.478516 8.484805 8.322939 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739797 3.987832 4.920184 4.975285 4.040014 45 H 3.460994 4.488567 5.708036 6.129144 5.423378 46 H 3.319656 3.649093 4.727920 5.433677 5.217490 47 H 4.007901 4.724297 5.633934 5.957152 5.405166 48 H 2.671980 3.194740 3.927409 4.236651 3.850518 31 32 33 34 35 31 C 0.000000 32 H 6.467265 0.000000 33 H 3.108947 4.161364 0.000000 34 H 4.434619 5.022919 4.980542 0.000000 35 H 2.827855 7.126658 4.780460 3.484033 0.000000 36 H 7.860836 8.794891 8.574620 5.230835 5.211451 37 H 9.129075 8.392431 9.261804 5.633137 6.806464 38 H 11.022878 9.122484 10.880954 7.018209 8.931578 39 H 9.437854 7.381418 9.492984 5.012907 8.081815 40 H 7.130819 6.478607 7.590207 2.756930 5.632909 41 H 3.363411 5.279536 4.250976 3.182695 4.521238 42 H 3.383811 7.969332 4.846785 6.933345 6.052365 43 H 2.132492 7.987631 4.103456 6.554138 4.562653 44 H 2.799889 5.158748 2.678225 3.644681 2.561454 45 H 4.098893 4.602182 3.784176 2.559231 3.028738 46 H 4.242290 7.414802 6.258643 2.653972 3.060111 47 H 4.428917 8.595973 6.840322 3.882233 2.514204 48 H 3.069610 7.888014 5.750200 3.754934 2.473955 36 37 38 39 40 36 H 0.000000 37 H 2.316977 0.000000 38 H 4.708596 2.455995 0.000000 39 H 6.282685 4.951682 4.298160 0.000000 40 H 4.744363 4.292282 4.950942 2.470237 0.000000 41 H 8.221590 8.815412 10.100094 7.352246 5.457148 42 H 11.090997 12.233436 13.910331 11.583523 9.503175 43 H 9.723058 11.144927 13.113510 11.541513 9.239414 44 H 6.056383 7.087504 9.033012 8.286874 6.107779 45 H 4.864508 5.513180 7.319027 6.656143 4.598662 46 H 5.799081 6.885504 8.468969 6.399534 4.061851 47 H 5.351747 6.962985 8.869535 7.555298 5.164338 48 H 6.691934 8.110876 9.929645 8.105655 5.719868 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478594 5.974387 4.513721 0.000000 45 H 4.571401 7.186902 6.069416 1.770147 0.000000 46 H 3.490851 6.387411 6.050864 4.763313 4.411455 47 H 4.893547 6.870279 5.983380 4.909284 4.829056 48 H 3.557892 5.131728 4.545125 4.417898 4.744954 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299193 0.0724516 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4534722391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000002 -0.000007 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3244 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2968 2762. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000084 0.000000631 0.000000147 2 9 0.000000355 0.000001065 0.000000623 3 9 -0.000000368 0.000000421 -0.000000064 4 8 -0.000000179 -0.000000168 -0.000000006 5 7 0.000000815 0.000000051 0.000000113 6 7 0.000000785 -0.000000497 0.000000423 7 7 0.000000803 -0.000000466 0.000000479 8 7 -0.000000107 0.000000097 -0.000000077 9 7 -0.000000530 -0.000002092 -0.000001168 10 6 0.000000974 -0.000000992 0.000000327 11 6 0.000001006 0.000000035 0.000000516 12 6 0.000000232 -0.000000179 0.000000365 13 6 0.000000146 0.000000526 0.000000040 14 6 -0.000000194 0.000000370 0.000000217 15 6 -0.000000557 0.000000870 -0.000000052 16 6 -0.000000437 0.000000593 -0.000000047 17 6 -0.000000156 0.000000305 0.000000019 18 6 -0.000000145 -0.000000078 -0.000000152 19 6 -0.000000376 -0.000001762 -0.000000893 20 6 -0.000000140 -0.000000529 -0.000000277 21 6 -0.000000060 -0.000000656 -0.000000372 22 6 0.000000007 -0.000001155 -0.000000587 23 6 -0.000000488 -0.000001275 -0.000000794 24 6 -0.000000488 -0.000001190 -0.000000638 25 6 -0.000000461 -0.000000784 -0.000000542 26 6 -0.000000073 0.000000507 0.000000319 27 6 -0.000000135 0.000000416 0.000000026 28 6 -0.000000137 0.000000560 0.000000202 29 6 -0.000000052 0.000000956 0.000000303 30 6 0.000000170 0.000001118 0.000000514 31 6 0.000000182 0.000000951 0.000000597 32 1 0.000000988 -0.000001086 0.000000172 33 1 0.000000926 0.000000145 0.000000713 34 1 -0.000000085 -0.000000047 -0.000000177 35 1 0.000000011 0.000001044 0.000000413 36 1 -0.000000013 0.000000229 0.000000056 37 1 0.000000033 -0.000000477 -0.000000167 38 1 -0.000000041 -0.000001223 -0.000000528 39 1 -0.000000669 -0.000001371 -0.000000925 40 1 -0.000000559 -0.000000612 -0.000000607 41 1 -0.000000260 0.000000109 -0.000000167 42 1 -0.000000067 0.000001105 0.000000408 43 1 0.000000283 0.000001409 0.000000704 44 1 0.000000678 0.000000523 0.000000546 45 1 0.000000548 0.000000054 0.000000382 46 1 -0.000000806 0.000000559 -0.000000366 47 1 -0.000000774 0.000000996 -0.000000030 48 1 -0.000000668 0.000000991 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002092 RMS 0.000000619 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 0.000000068 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 98 171 DE= -4.55D-12 DEPred=-2.92D-11 R= 1.56D-01 Trust test= 1.56D-01 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00267 0.00330 0.00453 0.00565 0.00647 Eigenvalues --- 0.00891 0.01076 0.01340 0.01636 0.01675 Eigenvalues --- 0.01846 0.01977 0.02125 0.02139 0.02166 Eigenvalues --- 0.02178 0.02193 0.02223 0.02233 0.02238 Eigenvalues --- 0.02245 0.02256 0.02265 0.02277 0.02287 Eigenvalues --- 0.02299 0.02313 0.02328 0.02393 0.02525 Eigenvalues --- 0.02554 0.03102 0.03321 0.03592 0.04420 Eigenvalues --- 0.04832 0.05151 0.05316 0.05534 0.05586 Eigenvalues --- 0.05773 0.05997 0.06740 0.07091 0.07427 Eigenvalues --- 0.08478 0.08541 0.08879 0.09850 0.12976 Eigenvalues --- 0.15132 0.15743 0.15961 0.15971 0.15987 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16020 Eigenvalues --- 0.16040 0.16141 0.16733 0.17484 0.18345 Eigenvalues --- 0.19595 0.19727 0.21891 0.22017 0.22485 Eigenvalues --- 0.22719 0.23076 0.23337 0.23690 0.23992 Eigenvalues --- 0.24160 0.24630 0.24967 0.25008 0.25059 Eigenvalues --- 0.25326 0.25709 0.25833 0.26555 0.27174 Eigenvalues --- 0.28711 0.29482 0.30128 0.30471 0.32788 Eigenvalues --- 0.33096 0.33822 0.34346 0.34636 0.34723 Eigenvalues --- 0.34840 0.35048 0.35189 0.35272 0.35527 Eigenvalues --- 0.35545 0.35584 0.35603 0.35731 0.35759 Eigenvalues --- 0.35986 0.36079 0.36211 0.36494 0.37371 Eigenvalues --- 0.38905 0.40918 0.42140 0.42758 0.43461 Eigenvalues --- 0.43739 0.44430 0.46010 0.46147 0.46769 Eigenvalues --- 0.47312 0.47385 0.47735 0.47874 0.48443 Eigenvalues --- 0.48781 0.48970 0.51934 0.52184 0.52289 Eigenvalues --- 0.52977 0.54093 0.55882 0.59908 0.63273 Eigenvalues --- 0.67038 0.76141 1.31214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-7.53448538D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67226563D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 -0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 0.00000 0.00000 0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70982 0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 0.00000 -0.00000 -0.00000 2.64246 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 0.00000 0.00000 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D120 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D121 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 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=-1.349189D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978044 7.926441 6.673598 2 9 0 -1.989419 10.819154 2.821702 3 9 0 2.367584 9.376291 -0.054885 4 8 0 1.084487 8.418452 4.469841 5 7 0 1.125860 11.197422 5.089302 6 7 0 2.143087 10.918436 5.935858 7 7 0 2.702407 12.622727 4.566920 8 7 0 -0.492320 7.381526 6.489977 9 7 0 3.769260 4.254690 11.990170 10 6 0 3.060270 11.796395 5.583934 11 6 0 1.480533 12.212804 4.284061 12 6 0 -0.101839 10.427950 5.115857 13 6 0 -0.055090 9.191362 4.179647 14 6 0 -1.351165 8.339214 4.373844 15 6 0 -1.368860 7.117860 3.443968 16 6 0 -1.478308 7.879557 5.803321 17 6 0 -2.193836 7.228718 8.034145 18 6 0 -0.874519 7.012773 7.765491 19 6 0 2.985374 4.722517 11.278669 20 6 0 0.121031 6.429867 8.682282 21 6 0 -0.114475 6.371379 10.060188 22 6 0 0.818198 5.810060 10.914169 23 6 0 2.013887 5.301884 10.397285 24 6 0 2.264432 5.361946 9.023816 25 6 0 1.322510 5.922441 8.178012 26 6 0 0.069757 9.649393 2.729938 27 6 0 1.178929 9.295024 1.966157 28 6 0 1.283345 9.734477 0.658323 29 6 0 0.320496 10.524931 0.057866 30 6 0 -0.791306 10.885710 0.808372 31 6 0 -0.893042 10.445733 2.114681 32 1 0 4.018720 11.847760 6.081347 33 1 0 0.825696 12.618021 3.526304 34 1 0 0.912960 7.973633 5.322939 35 1 0 -2.207700 8.974687 4.140628 36 1 0 -2.744100 7.002939 8.934759 37 1 0 -1.027575 6.782143 10.475289 38 1 0 0.628850 5.770823 11.980416 39 1 0 3.191724 4.967780 8.624679 40 1 0 1.511297 5.963654 7.112570 41 1 0 1.953989 8.677631 2.398868 42 1 0 0.440841 10.847474 -0.969073 43 1 0 -1.579815 11.502639 0.394560 44 1 0 -0.929727 11.081078 4.841286 45 1 0 -0.240086 10.104676 6.146835 46 1 0 -0.486686 6.499189 3.616888 47 1 0 -2.259802 6.513963 3.627447 48 1 0 -1.377168 7.427787 2.397712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917547 0.000000 3 F 8.714946 5.416648 0.000000 4 O 4.647879 4.234222 4.799681 0.000000 5 N 5.481910 3.871700 5.596522 2.847476 0.000000 6 N 5.976812 5.175465 6.190123 3.085411 1.352495 7 N 7.665554 5.320892 5.657962 4.505887 2.188579 8 N 2.551367 5.245458 7.415751 2.764504 4.375096 9 N 9.342045 12.661571 13.163542 9.005568 10.139579 10 C 7.254319 5.838174 6.175192 4.068835 2.084555 11 C 6.630362 4.015136 5.259194 3.819486 1.343579 12 C 4.117846 2.996523 5.825857 2.421319 1.449151 13 C 4.045179 2.869730 4.882091 1.407210 2.499279 14 C 2.847101 2.994430 5.875224 2.438832 3.849271 15 C 3.697808 3.804194 5.594953 2.960215 5.057033 16 C 1.734586 4.218118 7.165869 2.938792 4.277820 17 C 1.718397 6.332660 9.531581 4.986696 5.953411 18 C 2.540047 6.338185 8.789524 4.083497 5.354885 19 C 8.187440 11.551530 12.267384 7.977057 9.148248 20 C 3.984823 7.620121 9.490337 4.756824 6.053822 21 C 4.699706 8.700218 10.839963 6.072890 7.038383 22 C 6.072311 9.922790 11.637815 6.957296 7.940239 23 C 6.758219 10.190986 11.223803 6.761018 7.982521 24 C 6.291560 9.292072 9.927156 5.610097 7.129483 25 C 4.977354 7.977264 8.988985 4.476299 6.115900 26 C 5.273530 2.370014 3.620750 2.360542 3.013030 27 C 6.427554 3.618475 2.346085 2.654381 3.657318 28 C 7.590255 4.070346 1.346305 4.037219 4.668896 29 C 7.835842 3.614009 2.350033 4.948380 5.139669 30 C 6.923869 2.343800 3.605848 4.797116 4.700963 31 C 5.610507 1.356969 4.059853 3.683378 3.672788 32 H 8.042525 6.912384 6.818193 4.792372 3.126617 33 H 6.810640 3.414273 5.070616 4.312032 2.133346 34 H 4.119031 4.772524 5.744943 0.977272 3.239249 35 H 2.847488 2.277998 6.220678 3.355038 4.117422 36 H 2.453658 7.245862 10.610175 6.049566 6.881702 37 H 4.423416 8.706320 11.364034 6.572953 7.289776 38 H 6.768951 10.780678 12.683496 7.976608 8.785354 39 H 7.115226 9.734340 9.769801 5.797435 7.454873 40 H 4.919290 7.364947 7.984468 3.632108 5.624456 41 H 6.569822 4.507259 2.584587 2.261004 3.778039 42 H 8.867448 4.502992 2.590841 5.991345 6.107014 43 H 7.360064 2.554592 4.506142 5.763561 5.427194 44 H 4.183862 2.295708 6.144189 3.359258 2.073761 45 H 3.538163 3.824546 6.766965 2.722160 2.044084 46 H 4.193733 4.642480 5.468682 2.622915 5.180898 47 H 3.433657 4.388280 6.570022 3.939667 5.961083 48 H 4.592893 3.472173 4.882117 3.366733 5.264975 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445465 6.432310 0.000000 9 N 9.149024 11.236852 7.628256 0.000000 10 C 1.317531 1.358384 5.738718 9.920678 0.000000 11 C 2.200636 1.319478 5.665638 11.311673 2.087734 12 C 2.439810 3.603078 3.364725 10.017520 3.477164 13 C 3.301371 4.419054 2.967204 10.000033 4.296940 14 C 4.615417 5.900611 2.476449 10.045423 5.733862 15 C 5.743490 6.938285 3.180568 10.374757 6.788619 16 C 4.729361 6.442416 1.300655 8.885592 5.999037 17 C 6.068421 8.067849 2.302816 7.749419 7.380572 18 C 5.263811 7.382198 1.381662 6.857085 6.566948 19 C 8.224627 10.370196 6.488163 1.157399 9.081595 20 C 5.637269 7.870909 2.467399 5.383595 6.858463 21 C 6.540827 8.785793 3.729553 4.825827 7.716648 22 C 7.254958 9.500012 4.874468 3.505100 8.323130 23 C 7.174028 9.384133 5.086555 2.591377 8.151193 24 C 6.358049 8.530808 4.254260 3.505678 7.339502 25 C 5.537199 7.735498 2.876109 4.827062 6.652247 26 C 4.023319 4.375621 4.426856 11.337595 4.658119 27 C 4.395862 4.489829 5.188400 11.515017 4.783787 28 C 5.476614 5.062890 6.534336 12.830378 5.627665 29 C 6.166642 5.514147 7.205117 13.913654 6.297651 30 C 5.907863 5.417558 6.682015 13.776857 6.202416 31 C 4.903358 4.866213 5.356599 12.553540 5.430347 32 H 2.098287 2.150987 6.361109 9.624506 1.081058 33 H 3.229561 2.145914 6.159659 12.257524 3.146781 34 H 3.249731 5.038627 1.920255 8.151132 4.392331 35 H 5.092187 6.131809 3.316644 10.936989 6.147901 36 H 6.943279 8.962392 3.345265 7.701446 8.239901 37 H 6.911473 9.106811 4.065522 5.629610 8.110398 38 H 8.082544 10.305734 5.830635 3.487252 9.117802 39 H 6.613600 8.677733 4.894416 3.488349 7.476189 40 H 5.131635 7.227886 2.532285 5.640030 6.225506 41 H 4.191332 4.563372 4.939786 10.716841 4.592950 42 H 7.112015 6.238063 8.277742 14.915936 7.120657 43 H 6.701289 6.082813 7.437763 14.683444 6.967516 44 H 3.265996 3.955294 4.073842 10.944706 4.121077 45 H 2.527100 4.182700 2.756250 9.189219 3.751150 46 H 5.641194 6.969260 3.005527 9.657262 6.671623 47 H 6.641805 7.926103 3.474296 10.554100 7.748231 48 H 6.090592 6.952395 4.187091 11.338851 6.994827 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390893 1.551717 0.000000 14 C 4.799091 2.544448 1.563227 0.000000 15 C 5.897733 3.918833 2.562543 1.535151 0.000000 16 C 5.462593 2.976840 2.526400 1.506935 2.481674 17 C 7.239146 4.809152 4.825284 3.916772 4.665040 18 C 6.686325 4.391016 4.275043 3.672861 4.350974 19 C 10.358257 8.947798 8.922506 8.919792 9.277907 20 C 7.391546 5.362249 5.284940 4.937166 5.489357 21 C 8.368389 6.395493 6.522008 6.142987 6.775328 22 C 9.240787 7.469390 7.586146 7.340205 7.892874 23 C 9.242120 7.658089 7.620218 7.538620 7.942881 24 C 8.367439 6.821713 6.596256 6.599918 6.886128 25 C 7.399763 5.630734 5.345143 5.240327 5.575273 26 C 3.313104 2.515593 1.525463 2.537325 2.998020 27 C 3.738594 3.583923 2.536353 3.621037 3.662677 28 C 4.396244 4.719031 3.806062 4.763664 4.651956 29 C 4.696309 5.076519 4.348396 5.118542 5.091930 30 C 4.359225 4.386267 3.844258 4.417088 4.634288 31 C 3.669142 3.103768 2.557283 3.122678 3.614990 32 H 3.131436 4.463971 5.221958 6.637856 7.638962 33 H 1.080374 2.860667 3.597866 4.874960 5.922384 34 H 4.401361 2.663901 1.930570 2.482075 3.077268 35 H 4.910096 2.738193 2.163839 1.091726 2.153321 36 H 8.162059 5.770290 5.884816 4.952560 5.661561 37 H 8.608948 6.547702 6.810666 6.305301 7.047599 38 H 10.072654 8.327359 8.545166 8.269041 8.869966 39 H 8.617396 7.278244 6.938210 7.076300 7.229214 40 H 6.859540 5.149661 4.633973 4.619264 4.804803 41 H 4.034298 3.830414 2.733403 3.865114 3.816602 42 H 5.526346 6.123470 5.431204 6.168421 6.054748 43 H 4.999828 5.062610 4.689741 5.088637 5.345061 44 H 2.720415 1.089663 2.184899 2.813171 4.225215 45 H 3.297675 1.089281 2.176740 2.737672 4.183383 46 H 6.079511 4.222579 2.784019 2.169332 1.091277 47 H 6.848213 4.710781 3.511999 2.171237 1.091848 48 H 5.883974 4.244497 2.834321 2.176344 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431491 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717580 3.027147 2.500937 3.716518 1.399110 22 C 5.973066 4.402212 3.771734 2.451992 2.418991 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933604 3.763194 2.452139 2.418940 25 C 4.161015 3.753898 2.487154 3.717392 1.398328 26 C 3.869691 6.254450 5.761963 10.288622 6.767450 27 C 4.877323 7.243318 6.561829 10.530619 7.377981 28 C 6.126864 8.530672 7.910492 11.866271 8.755303 29 C 6.576013 8.989322 8.553993 12.910306 9.549339 30 C 5.870131 8.219031 7.962918 12.723025 9.093148 31 C 4.531430 6.861582 6.611899 11.479372 7.764593 32 H 6.785371 7.984036 7.082177 8.879698 7.163128 33 H 5.739885 7.647405 7.230508 11.273968 8.085413 34 H 2.440856 4.190193 3.175593 7.094742 3.780945 35 H 2.120346 4.267092 4.331987 9.797989 5.703132 36 H 3.489498 1.079292 2.205135 6.597053 2.932769 37 H 4.820246 2.742039 2.723899 4.581619 2.158302 38 H 6.858818 5.066169 4.644152 2.672938 3.401456 39 H 6.184473 5.870676 4.631904 2.673275 3.401496 40 H 3.784516 4.022151 2.686833 4.590175 2.148067 41 H 4.899784 7.145639 6.290695 9.775353 6.920510 42 H 7.639174 10.054594 9.629523 13.928278 10.619142 43 H 6.510892 8.775345 8.659501 13.611569 9.864696 44 H 3.387653 5.160717 5.010502 9.858966 6.122998 45 H 2.569504 3.956035 3.547170 8.105982 4.479187 46 H 2.769336 4.791528 4.198225 8.597363 5.102190 47 H 2.685145 4.464775 4.392177 9.447875 5.588094 48 H 3.436932 5.698768 5.407213 10.257761 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031929 9.070958 9.026001 7.925384 6.718711 27 C 8.702524 9.609475 9.366229 8.152176 7.069801 28 C 10.082628 10.990895 10.725155 9.490155 8.430829 29 C 10.839171 11.846392 11.706894 10.527277 9.387423 30 C 10.316655 11.422777 11.445325 10.360648 9.133118 31 C 8.963125 10.092016 10.174033 9.140606 7.882438 32 H 7.931281 8.369786 8.092908 7.334946 6.839222 33 H 9.088240 10.046339 10.106831 9.216465 8.167987 34 H 5.105327 5.995988 5.839458 4.726931 3.539288 35 H 6.797057 8.065468 8.393869 7.543036 6.170823 36 H 2.929229 4.246291 5.260324 5.271260 4.275215 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868129 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390844 3.867316 3.388199 2.140591 1.082823 41 H 8.263967 9.056673 8.681816 7.414855 6.433377 42 H 11.915888 12.912373 12.744494 11.544451 10.426047 43 H 11.040897 12.199101 12.305225 11.267227 10.007208 44 H 7.076923 8.229141 8.540086 7.772045 6.543535 45 H 5.409955 6.503165 6.798053 6.086306 4.904944 46 H 6.455307 7.444993 7.325312 6.172265 4.940616 47 H 6.782544 7.941402 8.097175 7.135589 5.821554 48 H 7.837342 8.942411 8.944937 7.837999 6.554861 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374712 2.713581 2.389442 1.382162 32 H 5.626639 5.613882 6.430975 7.190901 7.201816 33 H 3.165184 3.687973 4.092626 4.082440 3.605932 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762624 4.037351 4.989101 5.046184 4.094155 36 H 7.308989 8.318968 9.601094 10.029726 9.215610 37 H 8.331611 9.142678 10.508542 11.151164 10.504493 38 H 10.046255 10.630521 12.013688 12.839152 12.369053 39 H 8.149365 8.192210 9.477665 10.607363 10.582111 40 H 5.905098 6.139549 7.478527 8.484816 8.322951 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375448 2.163437 1.083323 44 H 2.739796 3.987831 4.920184 4.975286 4.040015 45 H 3.460993 4.488565 5.708034 6.129144 5.423379 46 H 3.319653 3.649092 4.727917 5.433670 5.217481 47 H 4.007903 4.724304 5.633941 5.957156 5.405167 48 H 2.671985 3.194753 3.927419 4.236654 3.850514 31 32 33 34 35 31 C 0.000000 32 H 6.467266 0.000000 33 H 3.108950 4.161364 0.000000 34 H 4.434619 5.022927 4.980548 0.000000 35 H 2.827855 7.126658 4.780457 3.484033 0.000000 36 H 7.860834 8.794884 8.574612 5.230829 5.211450 37 H 9.129061 8.392395 9.261775 5.633119 6.806459 38 H 11.022870 9.122467 10.880941 7.018197 8.931575 39 H 9.437868 7.381502 9.493035 5.012924 8.081819 40 H 7.130833 6.478680 7.590254 2.756955 5.632912 41 H 3.363411 5.279534 4.250980 3.182695 4.521242 42 H 3.383811 7.969330 4.846789 6.933345 6.052367 43 H 2.132492 7.987631 4.103459 6.554138 4.562653 44 H 2.799890 5.158748 2.678224 3.644681 2.561450 45 H 4.098894 4.602180 3.784175 2.559231 3.028737 46 H 4.242282 7.414813 6.258646 2.653978 3.060111 47 H 4.428918 8.595978 6.840325 3.882234 2.514205 48 H 3.069606 7.888025 5.750205 3.754942 2.473952 36 37 38 39 40 36 H 0.000000 37 H 2.316990 0.000000 38 H 4.708601 2.455996 0.000000 39 H 6.282677 4.951682 4.298159 0.000000 40 H 4.744354 4.292281 4.950941 2.470238 0.000000 41 H 8.221588 8.815394 10.100078 7.352258 5.457163 42 H 11.090996 12.233421 13.910320 11.583533 9.503185 43 H 9.723058 11.144916 13.113503 11.541526 9.239425 44 H 6.056376 7.087482 9.033003 8.286907 6.107811 45 H 4.864502 5.513155 7.319016 6.656180 4.598701 46 H 5.799089 6.885513 8.468975 6.399522 4.061838 47 H 5.351747 6.962991 8.869535 7.555272 5.164310 48 H 6.691935 8.110878 9.929646 8.105649 5.719861 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524240 0.000000 44 H 4.478592 5.974388 4.513724 0.000000 45 H 4.571398 7.186902 6.069418 1.770148 0.000000 46 H 3.490856 6.387403 6.050854 4.763312 4.411460 47 H 4.893557 6.870283 5.983379 4.909281 4.829056 48 H 3.557910 5.131730 4.545118 4.417895 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772468 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299191 0.0724515 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4531901290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000011 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2651 425. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3134 1508. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000198 0.000000632 0.000000319 2 9 0.000000320 0.000001151 0.000000692 3 9 -0.000000362 0.000000409 -0.000000061 4 8 -0.000000094 0.000000039 -0.000000239 5 7 0.000000531 -0.000000410 0.000000728 6 7 0.000000665 -0.000000735 0.000000010 7 7 0.000001259 -0.000000546 0.000000414 8 7 -0.000000246 0.000000105 -0.000000165 9 7 -0.000000316 -0.000002160 -0.000000975 10 6 0.000000812 -0.000000456 0.000000243 11 6 0.000000811 -0.000000243 0.000000561 12 6 0.000000742 0.000000598 0.000000384 13 6 -0.000000026 0.000000024 0.000000383 14 6 -0.000000048 0.000000943 0.000000023 15 6 -0.000000813 0.000000766 -0.000000136 16 6 0.000000090 0.000000250 0.000000239 17 6 0.000000013 0.000000193 0.000000090 18 6 -0.000000250 -0.000000087 -0.000000079 19 6 -0.000000816 -0.000001538 -0.000001323 20 6 -0.000000339 -0.000000481 -0.000000461 21 6 -0.000000134 -0.000000776 -0.000000183 22 6 -0.000000238 -0.000001108 -0.000000529 23 6 -0.000000085 -0.000001466 -0.000000623 24 6 -0.000000507 -0.000001112 -0.000000710 25 6 -0.000000297 -0.000000717 -0.000000583 26 6 0.000000157 0.000000571 0.000000104 27 6 -0.000000210 0.000000331 0.000000084 28 6 -0.000000209 0.000000609 -0.000000023 29 6 0.000000010 0.000000958 0.000000419 30 6 0.000000116 0.000001136 0.000000579 31 6 0.000000172 0.000000896 0.000000281 32 1 0.000000968 -0.000001172 0.000000212 33 1 0.000000927 0.000000277 0.000000629 34 1 -0.000000242 -0.000000126 -0.000000126 35 1 0.000000063 0.000000968 0.000000335 36 1 -0.000000083 0.000000249 0.000000073 37 1 0.000000054 -0.000000559 -0.000000158 38 1 -0.000000114 -0.000001254 -0.000000534 39 1 -0.000000613 -0.000001267 -0.000000951 40 1 -0.000000475 -0.000000591 -0.000000555 41 1 -0.000000315 0.000000088 -0.000000113 42 1 -0.000000022 0.000001103 0.000000387 43 1 0.000000271 0.000001434 0.000000762 44 1 0.000000618 0.000000398 0.000000627 45 1 0.000000424 0.000000009 0.000000280 46 1 -0.000000657 0.000000585 -0.000000207 47 1 -0.000000679 0.000001064 -0.000000075 48 1 -0.000000636 0.000001015 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002160 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000495 RMS 0.000000108 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 98 172 DE= -7.73D-12 DEPred=-1.35D-11 R= 5.73D-01 Trust test= 5.73D-01 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00290 0.00345 0.00457 0.00565 0.00807 Eigenvalues --- 0.00898 0.01095 0.01340 0.01663 0.01685 Eigenvalues --- 0.01849 0.01978 0.02125 0.02140 0.02167 Eigenvalues --- 0.02179 0.02194 0.02223 0.02233 0.02238 Eigenvalues --- 0.02246 0.02256 0.02265 0.02278 0.02288 Eigenvalues --- 0.02299 0.02314 0.02339 0.02412 0.02525 Eigenvalues --- 0.02573 0.03093 0.03319 0.03591 0.04428 Eigenvalues --- 0.04831 0.05202 0.05316 0.05534 0.05588 Eigenvalues --- 0.05779 0.06006 0.06740 0.07091 0.07498 Eigenvalues --- 0.08478 0.08541 0.08872 0.09845 0.12974 Eigenvalues --- 0.15135 0.15745 0.15961 0.15967 0.15987 Eigenvalues --- 0.16001 0.16001 0.16004 0.16007 0.16020 Eigenvalues --- 0.16039 0.16142 0.16744 0.17477 0.18326 Eigenvalues --- 0.19591 0.19776 0.21885 0.22017 0.22458 Eigenvalues --- 0.22795 0.23103 0.23363 0.23695 0.23987 Eigenvalues --- 0.24157 0.24632 0.24968 0.25009 0.25059 Eigenvalues --- 0.25325 0.25745 0.25835 0.26541 0.27162 Eigenvalues --- 0.28724 0.29486 0.30143 0.30478 0.32763 Eigenvalues --- 0.33096 0.33822 0.34344 0.34636 0.34723 Eigenvalues --- 0.34841 0.35048 0.35185 0.35272 0.35527 Eigenvalues --- 0.35545 0.35584 0.35603 0.35726 0.35759 Eigenvalues --- 0.35987 0.36079 0.36214 0.36490 0.37367 Eigenvalues --- 0.38896 0.40920 0.42156 0.42758 0.43462 Eigenvalues --- 0.43739 0.44441 0.46011 0.46147 0.46770 Eigenvalues --- 0.47312 0.47385 0.47730 0.47876 0.48442 Eigenvalues --- 0.48779 0.48970 0.51922 0.52190 0.52269 Eigenvalues --- 0.52975 0.54087 0.55871 0.59900 0.63262 Eigenvalues --- 0.67036 0.75188 1.31231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.57409081D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.89568182D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 -0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06221 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 -0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01492 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D105 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D106 3.12677 -0.00000 0.00000 -0.00000 -0.00000 3.12677 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D110 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D111 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D112 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D116 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 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 0.000044 0.000004 NO Predicted change in Energy=-5.811012D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978064 7.926391 6.673582 2 9 0 -1.989412 10.819175 2.821714 3 9 0 2.367561 9.376275 -0.054899 4 8 0 1.084478 8.418436 4.469830 5 7 0 1.125884 11.197397 5.089309 6 7 0 2.143108 10.918394 5.935863 7 7 0 2.702453 12.622677 4.566925 8 7 0 -0.492326 7.381535 6.489978 9 7 0 3.769283 4.254767 11.990189 10 6 0 3.060303 11.796341 5.583939 11 6 0 1.480572 12.212773 4.284067 12 6 0 -0.101826 10.427944 5.115860 13 6 0 -0.055094 9.191357 4.179645 14 6 0 -1.351176 8.339224 4.373845 15 6 0 -1.368894 7.117878 3.443957 16 6 0 -1.478317 7.879551 5.803318 17 6 0 -2.193853 7.228670 8.034129 18 6 0 -0.874528 7.012758 7.765485 19 6 0 2.985391 4.722577 11.278683 20 6 0 0.121028 6.429870 8.682280 21 6 0 -0.114506 6.371333 10.060180 22 6 0 0.818174 5.810033 10.914166 23 6 0 2.013897 5.301924 10.397294 24 6 0 2.264469 5.362034 9.023833 25 6 0 1.322540 5.922510 8.178023 26 6 0 0.069751 9.649393 2.729936 27 6 0 1.178915 9.295014 1.966148 28 6 0 1.283329 9.734471 0.658315 29 6 0 0.320487 10.524938 0.057867 30 6 0 -0.791308 10.885726 0.808379 31 6 0 -0.893043 10.445745 2.114686 32 1 0 4.018754 11.847689 6.081353 33 1 0 0.825741 12.618002 3.526311 34 1 0 0.912952 7.973625 5.322933 35 1 0 -2.207705 8.974709 4.140641 36 1 0 -2.744121 7.002872 8.934735 37 1 0 -1.027632 6.782045 10.475274 38 1 0 0.628804 5.770758 11.980408 39 1 0 3.191788 4.967921 8.624704 40 1 0 1.511350 5.963758 7.112586 41 1 0 1.953970 8.677611 2.398855 42 1 0 0.440831 10.847484 -0.969072 43 1 0 -1.579813 11.502666 0.394574 44 1 0 -0.929705 11.081085 4.841290 45 1 0 -0.240082 10.104668 6.146836 46 1 0 -0.486719 6.499203 3.616860 47 1 0 -2.259834 6.513984 3.627445 48 1 0 -1.377215 7.427814 2.397703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917572 0.000000 3 F 8.714948 5.416648 0.000000 4 O 4.647889 4.234222 4.799681 0.000000 5 N 5.481951 3.871706 5.596528 2.847472 0.000000 6 N 5.976848 5.175470 6.190133 3.085408 1.352495 7 N 7.665597 5.320901 5.657963 4.505876 2.188579 8 N 2.551367 5.245456 7.415751 2.764501 4.375075 9 N 9.342046 12.661554 13.163541 9.005560 10.139518 10 C 7.254358 5.838182 6.175201 4.068829 2.084555 11 C 6.630406 4.015145 5.259192 3.819476 1.343580 12 C 4.117889 2.996523 5.825858 2.421321 1.449150 13 C 4.045196 2.869731 4.882091 1.407210 2.499279 14 C 2.847101 2.994430 5.875224 2.438831 3.849269 15 C 3.697783 3.804186 5.594948 2.960219 5.057032 16 C 1.734587 4.218124 7.165868 2.938793 4.277824 17 C 1.718397 6.332676 9.531583 4.986704 5.953437 18 C 2.540047 6.338190 8.789526 4.083500 5.354883 19 C 8.187440 11.551515 12.267384 7.977049 9.148192 20 C 3.984823 7.620118 9.490338 4.756823 6.053800 21 C 4.699704 8.700228 10.839979 6.072907 7.038396 22 C 6.072310 9.922793 11.637829 6.957308 7.940235 23 C 6.758220 10.190975 11.223803 6.761012 7.982473 24 C 6.291562 9.292049 9.927141 5.610072 7.129398 25 C 4.977357 7.977243 8.988969 4.476272 6.115821 26 C 5.273543 2.370014 3.620750 2.360542 3.013034 27 C 6.427560 3.618475 2.346085 2.654380 3.657323 28 C 7.590260 4.070346 1.346305 4.037219 4.668902 29 C 7.835852 3.614009 2.350033 4.948380 5.139677 30 C 6.923884 2.343800 3.605849 4.797116 4.700970 31 C 5.610525 1.356969 4.059852 3.683378 3.672795 32 H 8.042560 6.912391 6.818205 4.792365 3.126616 33 H 6.810687 3.414283 5.070608 4.312022 2.133346 34 H 4.119040 4.772523 5.744945 0.977272 3.239233 35 H 2.847492 2.277998 6.220681 3.355037 4.117418 36 H 2.453657 7.245880 10.610177 6.049575 6.881735 37 H 4.423412 8.706344 11.364062 6.572985 7.289827 38 H 6.768948 10.780688 12.683518 7.976629 8.785371 39 H 7.115229 9.734305 9.769772 5.797394 7.454753 40 H 4.919297 7.364916 7.984436 3.632054 5.624341 41 H 6.569824 4.507258 2.584588 2.261002 3.778041 42 H 8.867456 4.502993 2.590840 5.991345 6.107022 43 H 7.360080 2.554592 4.506142 5.763561 5.427201 44 H 4.183917 2.295706 6.144185 3.359258 2.073761 45 H 3.538205 3.824541 6.766969 2.722165 2.044085 46 H 4.193712 4.642468 5.468662 2.622913 5.180890 47 H 3.433613 4.388280 6.570019 3.939666 5.961081 48 H 4.592867 3.472161 4.882121 3.366745 5.264979 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445439 6.432287 0.000000 9 N 9.148947 11.236765 7.628257 0.000000 10 C 1.317531 1.358383 5.738692 9.920586 0.000000 11 C 2.200636 1.319478 5.665619 11.311603 2.087733 12 C 2.439810 3.603077 3.364714 10.017484 3.477164 13 C 3.301371 4.419051 2.967199 10.000019 4.296939 14 C 4.615413 5.900607 2.476452 10.045427 5.733859 15 C 5.743490 6.938280 3.180586 10.374793 6.788617 16 C 4.729361 6.442418 1.300655 8.885592 5.999037 17 C 6.068444 8.067876 2.302816 7.749419 7.380596 18 C 5.263804 7.382193 1.381663 6.857085 6.566940 19 C 8.224555 10.370117 6.488163 1.157400 9.081512 20 C 5.637239 7.870881 2.467399 5.383595 6.858431 21 C 6.540839 8.785807 3.729557 4.825826 7.716660 22 C 7.254950 9.500005 4.874470 3.505099 8.323121 23 C 7.173967 9.384068 5.086556 2.591376 8.151123 24 C 6.357941 8.530697 4.254259 3.505678 7.339382 25 C 5.537100 7.735401 2.876106 4.827062 6.652141 26 C 4.023324 4.375622 4.426853 11.337584 4.658124 27 C 4.395870 4.489828 5.188399 11.515011 4.783793 28 C 5.476623 5.062893 6.534336 12.830373 5.627674 29 C 6.166652 5.514153 7.205117 13.913646 6.297661 30 C 5.907872 5.417567 6.682014 13.776845 6.202427 31 C 4.903366 4.866220 5.356598 12.553527 5.430356 32 H 2.098286 2.150987 6.361081 9.624398 1.081058 33 H 3.229561 2.145914 6.159644 12.257462 3.146780 34 H 3.249713 5.038606 1.920253 8.151124 4.392311 35 H 5.092181 6.131806 3.316642 10.936985 6.147896 36 H 6.943310 8.962429 3.345266 7.701448 8.239934 37 H 6.911528 9.106871 4.065528 5.629608 8.110458 38 H 8.082561 10.305753 5.830639 3.487252 9.117820 39 H 6.613450 8.677575 4.894413 3.488349 7.476019 40 H 5.131492 7.227747 2.532281 5.640029 6.225355 41 H 4.191338 4.563366 4.939784 10.716837 4.592953 42 H 7.112025 6.238069 8.277742 14.915929 7.120668 43 H 6.701298 6.082823 7.437762 14.683431 6.967526 44 H 3.265997 3.955294 4.073836 10.944672 4.121077 45 H 2.527104 4.182703 2.756234 9.189185 3.751153 46 H 5.641189 6.969245 3.005553 9.657312 6.671614 47 H 6.641801 7.926099 3.474310 10.554137 7.748227 48 H 6.090599 6.952397 4.187109 11.338891 6.994833 11 12 13 14 15 11 C 0.000000 12 C 2.526159 0.000000 13 C 3.390889 1.551718 0.000000 14 C 4.799088 2.544447 1.563225 0.000000 15 C 5.897728 3.918833 2.562542 1.535152 0.000000 16 C 5.462597 2.976849 2.526403 1.506937 2.481673 17 C 7.239174 4.809181 4.825295 3.916773 4.665030 18 C 6.686324 4.391022 4.275046 3.672864 4.350983 19 C 10.358193 8.947765 8.922493 8.919795 9.277941 20 C 7.391523 5.362240 5.284937 4.937169 5.489376 21 C 8.368403 6.395510 6.522021 6.142993 6.775339 22 C 9.240782 7.469394 7.586153 7.340210 7.892891 23 C 9.242068 7.658062 7.620208 7.538624 7.942912 24 C 8.367347 6.821660 6.596229 6.599920 6.886169 25 C 7.399681 5.630684 5.345116 5.240329 5.575311 26 C 3.313104 2.515594 1.525464 2.537324 2.998015 27 C 3.738592 3.583924 2.536354 3.621035 3.662672 28 C 4.396245 4.719032 3.806063 4.763663 4.651951 29 C 4.696313 5.076520 4.348397 5.118542 5.091923 30 C 4.359232 4.386267 3.844259 4.417088 4.634281 31 C 3.669148 3.103769 2.557284 3.122677 3.614982 32 H 3.131436 4.463971 5.221957 6.637851 7.638960 33 H 1.080374 2.860665 3.597862 4.874959 5.922379 34 H 4.401342 2.663895 1.930568 2.482078 3.077283 35 H 4.910094 2.738187 2.163837 1.091726 2.153322 36 H 8.162096 5.770325 5.884829 4.952560 5.661547 37 H 8.609003 6.547749 6.810694 6.305309 7.047599 38 H 10.072672 8.327377 8.545181 8.269047 8.869978 39 H 8.617266 7.278168 6.938170 7.076299 7.229264 40 H 6.859421 5.149583 4.633928 4.619264 4.804855 41 H 4.034291 3.830415 2.733403 3.865111 3.816599 42 H 5.526350 6.123470 5.431205 6.168421 6.054741 43 H 4.999837 5.062609 4.689741 5.088637 5.345053 44 H 2.720414 1.089663 2.184900 2.813173 4.225214 45 H 3.297676 1.089281 2.176739 2.737667 4.183381 46 H 6.079497 4.222576 2.784012 2.169330 1.091277 47 H 6.848211 4.710781 3.511998 2.171238 1.091847 48 H 5.883974 4.244499 2.834326 2.176346 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473568 4.226196 0.000000 21 C 4.717582 3.027143 2.500937 3.716518 1.399110 22 C 5.973068 4.402209 3.771734 2.451992 2.418992 23 C 6.320153 5.196351 4.265721 1.433977 2.792219 24 C 5.542387 4.933607 3.763194 2.452139 2.418940 25 C 4.161014 3.753902 2.487155 3.717392 1.398328 26 C 3.869694 6.254460 5.761967 10.288612 6.767449 27 C 4.877324 7.243323 6.561831 10.530614 7.377981 28 C 6.126865 8.530677 7.910495 11.866267 8.755304 29 C 6.576015 8.989330 8.553996 12.910299 9.549339 30 C 5.870135 8.219042 7.962922 12.723015 9.093147 31 C 4.531435 6.861594 6.611904 11.479361 7.764592 32 H 6.785368 7.984056 7.082165 8.879600 7.163090 33 H 5.739892 7.647436 7.230510 11.273912 8.085396 34 H 2.440858 4.190200 3.175596 7.094735 3.780944 35 H 2.120347 4.267094 4.331986 9.797985 5.703130 36 H 3.489498 1.079292 2.205135 6.597055 2.932770 37 H 4.820250 2.742031 2.723899 4.581618 2.158303 38 H 6.858820 5.066164 4.644152 2.672939 3.401457 39 H 6.184472 5.870680 4.631904 2.673275 3.401496 40 H 3.784515 4.022160 2.686836 4.590173 2.148068 41 H 4.899782 7.145641 6.290696 9.775350 6.920510 42 H 7.639177 10.054601 9.629526 13.928272 10.619143 43 H 6.510896 8.775356 8.659505 13.611558 9.864694 44 H 3.387667 5.160754 5.010513 9.858936 6.122993 45 H 2.569508 3.956066 3.547175 8.105950 4.479176 46 H 2.769338 4.791523 4.198241 8.597411 5.102220 47 H 2.685138 4.464750 4.392178 9.447908 5.588107 48 H 3.436932 5.698758 5.407222 10.257799 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398244 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031943 9.070967 9.025994 7.925362 6.718690 27 C 8.702539 9.609487 9.366226 8.152157 7.069781 28 C 10.082643 10.990907 10.725153 9.490138 8.430812 29 C 10.839185 11.846402 11.706890 10.527259 9.387406 30 C 10.316667 11.422785 11.445318 10.360628 9.133100 31 C 8.963137 10.092023 10.174025 9.140585 7.882418 32 H 7.931291 8.369772 8.092827 7.334809 6.839104 33 H 9.088255 10.046338 10.106786 9.216385 8.167916 34 H 5.105342 5.995998 5.839452 4.726908 3.539262 35 H 6.797057 8.065466 8.393866 7.543031 6.170819 36 H 2.929222 4.246287 5.260327 5.271267 4.275223 37 H 1.083876 2.131767 3.383450 3.867950 3.396980 38 H 2.144872 1.083640 2.155119 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263983 9.056686 8.681814 7.414836 6.433356 42 H 11.915902 12.912383 12.744491 11.544434 10.426031 43 H 11.040907 12.199107 12.305216 11.267207 10.007191 44 H 7.076943 8.229148 8.540062 7.771997 6.543492 45 H 5.409974 6.503170 6.798026 6.086251 4.904891 46 H 6.455329 7.445023 7.325356 6.172321 4.940668 47 H 6.782541 7.941409 8.097205 7.135637 5.821599 48 H 7.837355 8.942431 8.944971 7.838042 6.554900 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389074 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626644 5.613889 6.430986 7.190913 7.201828 33 H 3.165181 3.687966 4.092620 4.082438 3.605937 34 H 3.200441 3.617293 4.999642 5.880573 5.636136 35 H 2.762625 4.037352 4.989104 5.046188 4.094159 36 H 7.309000 8.318974 9.601099 10.029734 9.215622 37 H 8.331638 9.142706 10.508569 11.151190 10.504518 38 H 10.046272 10.630541 12.013709 12.839169 12.369067 39 H 8.149330 8.192176 9.477634 10.607333 10.582079 40 H 5.905060 6.139511 7.478494 8.484785 8.322922 41 H 2.145753 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144059 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739794 3.987828 4.920180 4.975281 4.040011 45 H 3.460994 4.488568 5.708037 6.129144 5.423377 46 H 3.319637 3.649074 4.727897 5.433650 5.217463 47 H 4.007902 4.724302 5.633939 5.957155 5.405167 48 H 2.671985 3.194757 3.927420 4.236650 3.850505 31 32 33 34 35 31 C 0.000000 32 H 6.467274 0.000000 33 H 3.108955 4.161364 0.000000 34 H 4.434619 5.022905 4.980532 0.000000 35 H 2.827858 7.126652 4.780459 3.484033 0.000000 36 H 7.860848 8.794914 8.574652 5.230837 5.211451 37 H 9.129087 8.392455 9.261829 5.633147 6.806461 38 H 11.022884 9.122483 10.880960 7.018214 8.931574 39 H 9.437835 7.381308 9.492920 5.012887 8.081812 40 H 7.130800 6.478516 7.590151 2.756901 5.632908 41 H 3.363411 5.279538 4.250970 3.182695 4.521242 42 H 3.383811 7.969343 4.846788 6.933346 6.052371 43 H 2.132491 7.987643 4.103467 6.554138 4.562656 44 H 2.799887 5.158748 2.678223 3.644677 2.561447 45 H 4.098893 4.602184 3.784175 2.559228 3.028723 46 H 4.242266 7.414804 6.258631 2.653994 3.060110 47 H 4.428917 8.595973 6.840325 3.882242 2.514211 48 H 3.069598 7.888032 5.750202 3.754963 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316972 0.000000 38 H 4.708593 2.455995 0.000000 39 H 6.282687 4.951682 4.298160 0.000000 40 H 4.744366 4.292282 4.950941 2.470236 0.000000 41 H 8.221590 8.815422 10.100100 7.352223 5.457121 42 H 11.091003 12.233447 13.910338 11.583504 9.503157 43 H 9.723071 11.144939 13.113515 11.541494 9.239397 44 H 6.056419 7.087531 9.033023 8.286838 6.107746 45 H 4.864538 5.513205 7.319037 6.656104 4.598621 46 H 5.799082 6.885523 8.469000 6.399589 4.061906 47 H 5.351717 6.962969 8.869532 7.555335 5.164377 48 H 6.691920 8.110880 9.929661 8.105702 5.719912 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478589 5.974383 4.513719 0.000000 45 H 4.571402 7.186902 6.069414 1.770146 0.000000 46 H 3.490839 6.387383 6.050836 4.763309 4.411461 47 H 4.893553 6.870283 5.983379 4.909284 4.829051 48 H 3.557919 5.131726 4.545106 4.417892 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299188 0.0724518 0.0654870 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4534475026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000012 -0.000020 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2763. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2763. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1111 585. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000152 0.000000773 0.000000150 2 9 0.000000416 0.000001055 0.000000604 3 9 -0.000000360 0.000000417 -0.000000069 4 8 -0.000000250 -0.000000095 0.000000035 5 7 0.000000864 0.000000190 -0.000000039 6 7 0.000000720 -0.000000342 0.000000480 7 7 0.000000732 -0.000000285 0.000000520 8 7 -0.000000111 -0.000000044 0.000000088 9 7 -0.000000543 -0.000002064 -0.000001182 10 6 0.000001008 -0.000001338 0.000000326 11 6 0.000001121 -0.000000017 0.000000528 12 6 0.000000166 -0.000000400 0.000000421 13 6 0.000000256 0.000000764 -0.000000131 14 6 -0.000000435 0.000000143 0.000000311 15 6 -0.000000300 0.000000985 0.000000010 16 6 -0.000000394 0.000000732 -0.000000102 17 6 -0.000000226 0.000000281 -0.000000057 18 6 -0.000000022 -0.000000041 -0.000000337 19 6 -0.000000284 -0.000001844 -0.000000808 20 6 -0.000000123 -0.000000548 -0.000000172 21 6 -0.000000089 -0.000000635 -0.000000510 22 6 0.000000144 -0.000001200 -0.000000580 23 6 -0.000000597 -0.000001214 -0.000000784 24 6 -0.000000460 -0.000001210 -0.000000621 25 6 -0.000000519 -0.000000773 -0.000000538 26 6 -0.000000207 0.000000522 0.000000390 27 6 -0.000000108 0.000000459 -0.000000043 28 6 -0.000000108 0.000000523 0.000000307 29 6 -0.000000109 0.000000970 0.000000294 30 6 0.000000217 0.000001132 0.000000443 31 6 0.000000174 0.000000957 0.000000772 32 1 0.000001002 -0.000001050 0.000000154 33 1 0.000000873 0.000000115 0.000000695 34 1 -0.000000091 -0.000000158 -0.000000172 35 1 -0.000000097 0.000000933 0.000000339 36 1 0.000000001 0.000000221 0.000000051 37 1 0.000000031 -0.000000464 -0.000000183 38 1 -0.000000022 -0.000001217 -0.000000536 39 1 -0.000000698 -0.000001376 -0.000000905 40 1 -0.000000610 -0.000000599 -0.000000612 41 1 -0.000000246 0.000000084 -0.000000200 42 1 -0.000000076 0.000001107 0.000000406 43 1 0.000000297 0.000001405 0.000000691 44 1 0.000000648 0.000000536 0.000000515 45 1 0.000000617 0.000000087 0.000000417 46 1 -0.000000865 0.000000512 -0.000000335 47 1 -0.000000839 0.000000976 -0.000000080 48 1 -0.000000647 0.000001033 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000632 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 0.000000093 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= 1.59D-11 DEPred=-5.81D-11 R=-2.74D-01 Trust test=-2.74D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00290 0.00345 0.00457 0.00565 0.00807 Eigenvalues --- 0.00898 0.01095 0.01340 0.01663 0.01685 Eigenvalues --- 0.01849 0.01978 0.02125 0.02140 0.02167 Eigenvalues --- 0.02179 0.02194 0.02223 0.02233 0.02238 Eigenvalues --- 0.02246 0.02256 0.02265 0.02278 0.02288 Eigenvalues --- 0.02299 0.02314 0.02339 0.02412 0.02525 Eigenvalues --- 0.02573 0.03093 0.03319 0.03591 0.04428 Eigenvalues --- 0.04831 0.05202 0.05316 0.05534 0.05588 Eigenvalues --- 0.05779 0.06006 0.06740 0.07091 0.07498 Eigenvalues --- 0.08478 0.08541 0.08872 0.09845 0.12974 Eigenvalues --- 0.15135 0.15745 0.15961 0.15967 0.15987 Eigenvalues --- 0.16001 0.16001 0.16004 0.16007 0.16020 Eigenvalues --- 0.16039 0.16142 0.16744 0.17477 0.18326 Eigenvalues --- 0.19591 0.19776 0.21885 0.22017 0.22458 Eigenvalues --- 0.22795 0.23103 0.23363 0.23695 0.23987 Eigenvalues --- 0.24157 0.24632 0.24968 0.25009 0.25059 Eigenvalues --- 0.25325 0.25745 0.25835 0.26541 0.27162 Eigenvalues --- 0.28724 0.29486 0.30143 0.30478 0.32763 Eigenvalues --- 0.33096 0.33822 0.34344 0.34636 0.34723 Eigenvalues --- 0.34841 0.35048 0.35185 0.35272 0.35527 Eigenvalues --- 0.35545 0.35584 0.35603 0.35726 0.35759 Eigenvalues --- 0.35987 0.36079 0.36214 0.36490 0.37367 Eigenvalues --- 0.38896 0.40920 0.42156 0.42758 0.43462 Eigenvalues --- 0.43739 0.44441 0.46011 0.46147 0.46770 Eigenvalues --- 0.47312 0.47385 0.47730 0.47876 0.48442 Eigenvalues --- 0.48779 0.48970 0.51922 0.52190 0.52269 Eigenvalues --- 0.52975 0.54087 0.55871 0.59900 0.63262 Eigenvalues --- 0.67036 0.75188 1.31231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.29062321D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.89568178D-03 Quartic linear search produced a step of -0.64942. Iteration 1 RMS(Cart)= 0.00003224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 0.00000 -0.00000 3.27789 R2 3.24730 -0.00000 -0.00000 0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 0.00000 -0.00000 2.56430 R4 2.54415 -0.00000 0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 0.00000 0.00000 -0.00000 0.00000 2.65924 R6 1.84678 -0.00000 -0.00000 -0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 -0.00000 0.00000 2.55584 R8 2.53900 -0.00000 -0.00000 0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 -0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 -0.00000 0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 0.00000 -0.00000 2.61096 R15 2.18717 -0.00000 -0.00000 0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 -0.00000 0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 -0.00000 0.00000 2.78464 R32 2.70982 0.00000 0.00000 -0.00000 0.00000 2.70982 R33 2.64394 -0.00000 -0.00000 0.00000 -0.00000 2.64393 R34 2.64246 -0.00000 -0.00000 0.00000 -0.00000 2.64246 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04823 0.00000 0.00000 -0.00000 0.00000 2.04823 R37 2.64230 -0.00000 -0.00000 0.00000 -0.00000 2.64230 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R40 2.61627 0.00000 0.00000 -0.00000 0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 -0.00000 0.00000 2.63154 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86281 0.00000 0.00000 -0.00000 0.00000 1.86281 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 -0.00000 -0.00000 0.00000 -0.00000 2.11318 A5 2.25996 0.00000 0.00000 -0.00000 0.00000 2.25997 A6 1.79151 -0.00000 0.00000 -0.00000 0.00000 1.79151 A7 1.78797 0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 -0.00000 -0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 -0.00000 -0.00000 0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 -0.00000 0.00000 2.12462 A11 2.15215 -0.00000 -0.00000 0.00000 -0.00000 2.15215 A12 1.92917 -0.00000 -0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 -0.00000 -0.00000 0.00000 -0.00000 1.89735 A17 1.85714 -0.00000 -0.00000 0.00000 -0.00000 1.85714 A18 1.92679 -0.00000 0.00000 0.00000 0.00000 1.92679 A19 1.91597 0.00000 0.00000 -0.00000 0.00000 1.91597 A20 1.89647 0.00000 0.00000 -0.00000 0.00000 1.89647 A21 1.91525 0.00000 -0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86985 -0.00000 0.00000 0.00000 0.00000 1.86985 A24 1.91186 -0.00000 0.00000 0.00000 0.00000 1.91186 A25 1.91406 -0.00000 0.00000 0.00000 0.00000 1.91406 A26 1.92793 0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 0.00000 -0.00000 -0.00000 -0.00000 1.94766 A28 1.93272 -0.00000 -0.00000 -0.00000 -0.00000 1.93272 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 -0.00000 0.00000 1.90809 A31 1.90145 -0.00000 -0.00000 -0.00000 -0.00000 1.90145 A32 1.89019 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92382 0.00000 0.00000 -0.00000 0.00000 1.92382 A34 1.92587 0.00000 -0.00000 -0.00000 -0.00000 1.92587 A35 1.93359 -0.00000 -0.00000 -0.00000 -0.00000 1.93359 A36 1.89594 -0.00000 -0.00000 0.00000 -0.00000 1.89594 A37 1.89557 -0.00000 -0.00000 0.00000 -0.00000 1.89557 A38 1.88809 0.00000 -0.00000 0.00000 -0.00000 1.88809 A39 1.98330 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14199 0.00000 0.00000 0.00000 0.00000 2.14199 A41 2.15752 -0.00000 -0.00000 -0.00000 -0.00000 2.15752 A42 1.92821 0.00000 -0.00000 0.00000 -0.00000 1.92821 A43 2.10941 0.00000 0.00000 -0.00000 0.00000 2.10941 A44 2.24536 -0.00000 -0.00000 0.00000 -0.00000 2.24536 A45 1.99024 -0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08638 0.00000 0.00000 -0.00000 -0.00000 2.08638 A47 2.20649 -0.00000 -0.00000 0.00000 -0.00000 2.20649 A48 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A49 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09402 A50 2.07672 -0.00000 0.00000 -0.00000 0.00000 2.07672 A51 2.10757 0.00000 -0.00000 0.00000 -0.00000 2.10757 A52 2.09802 -0.00000 -0.00000 0.00000 -0.00000 2.09802 A53 2.07746 0.00000 0.00000 -0.00000 0.00000 2.07746 A54 2.08948 0.00000 0.00000 0.00000 0.00000 2.08948 A55 2.09928 0.00000 0.00000 -0.00000 -0.00000 2.09928 A56 2.09439 -0.00000 -0.00000 0.00000 -0.00000 2.09439 A57 2.09320 0.00000 -0.00000 0.00000 0.00000 2.09320 A58 2.09440 0.00000 -0.00000 -0.00000 -0.00000 2.09440 A59 2.09558 -0.00000 0.00000 -0.00000 0.00000 2.09558 A60 2.08963 0.00000 -0.00000 0.00000 -0.00000 2.08963 A61 2.09410 -0.00000 -0.00000 0.00000 -0.00000 2.09410 A62 2.09944 0.00000 0.00000 -0.00000 0.00000 2.09944 A63 2.10734 0.00000 -0.00000 0.00000 -0.00000 2.10734 A64 2.08384 -0.00000 -0.00000 0.00000 -0.00000 2.08384 A65 2.09198 0.00000 0.00000 -0.00000 0.00000 2.09198 A66 2.10600 0.00000 -0.00000 0.00000 0.00000 2.10600 A67 2.13522 -0.00000 -0.00000 -0.00000 -0.00000 2.13522 A68 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 A69 2.09176 0.00000 0.00000 -0.00000 0.00000 2.09176 A70 2.09064 0.00000 0.00000 -0.00000 0.00000 2.09064 A71 2.10079 -0.00000 -0.00000 0.00000 -0.00000 2.10078 A72 2.06804 0.00000 0.00000 0.00000 0.00000 2.06804 A73 2.07462 -0.00000 -0.00000 0.00000 -0.00000 2.07462 A74 2.14053 0.00000 0.00000 -0.00000 -0.00000 2.14053 A75 2.06137 -0.00000 -0.00000 0.00000 -0.00000 2.06137 A76 2.09964 0.00000 0.00000 -0.00000 0.00000 2.09964 A77 2.12217 -0.00000 -0.00000 0.00000 -0.00000 2.12217 A78 2.07931 0.00000 0.00000 -0.00000 0.00000 2.07931 A79 2.12245 -0.00000 -0.00000 0.00000 -0.00000 2.12245 A80 2.08142 0.00000 0.00000 -0.00000 0.00000 2.08142 A81 2.07799 0.00000 0.00000 -0.00000 0.00000 2.07799 A82 2.05365 0.00000 0.00000 -0.00000 0.00000 2.05365 A83 2.15155 -0.00000 -0.00000 0.00000 -0.00000 2.15154 A84 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14188 0.00000 -0.00000 -0.00000 -0.00000 3.14188 D1 0.00035 0.00000 -0.00000 -0.00000 -0.00000 0.00035 D2 3.11345 0.00000 0.00000 -0.00000 0.00000 3.11345 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11454 0.00000 0.00000 -0.00000 0.00000 -3.11453 D5 1.27071 -0.00000 0.00001 0.00001 0.00001 1.27072 D6 -0.83676 0.00000 0.00001 0.00000 0.00001 -0.83675 D7 -2.93557 -0.00000 0.00001 0.00001 0.00001 -2.93555 D8 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D9 3.11820 -0.00000 0.00000 -0.00000 0.00000 3.11820 D10 -0.00151 -0.00000 0.00000 -0.00000 0.00000 -0.00151 D11 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13405 D12 -3.11609 -0.00000 -0.00000 0.00000 -0.00000 -3.11609 D13 0.03455 -0.00000 -0.00000 0.00000 -0.00000 0.03455 D14 -1.55948 -0.00000 -0.00000 0.00000 0.00000 -1.55948 D15 2.58135 -0.00000 -0.00000 0.00000 0.00000 2.58135 D16 0.54171 0.00000 -0.00000 0.00000 0.00000 0.54171 D17 1.55237 -0.00000 0.00000 0.00000 0.00000 1.55237 D18 -0.58999 0.00000 0.00000 0.00000 0.00000 -0.58999 D19 -2.62963 0.00000 0.00000 0.00000 0.00000 -2.62963 D20 -0.00012 0.00000 0.00000 -0.00000 0.00000 -0.00012 D21 3.13439 -0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D23 -3.13513 0.00000 0.00000 -0.00000 0.00000 -3.13513 D24 0.00133 0.00000 0.00000 -0.00000 0.00000 0.00133 D25 3.13347 0.00000 0.00000 -0.00000 0.00000 3.13347 D26 -0.00743 -0.00000 0.00000 0.00000 0.00000 -0.00742 D27 -3.12023 -0.00000 -0.00000 0.00000 -0.00000 -3.12024 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0.00000 -0.00000 -0.00000 -0.00000 -3.12672 D102 0.01492 0.00000 0.00000 -0.00000 0.00000 0.01492 D103 0.00018 -0.00000 -0.00000 0.00000 -0.00000 0.00018 D104 -3.14137 -0.00000 -0.00000 0.00000 0.00000 -3.14137 D105 -0.01164 -0.00000 -0.00000 0.00000 0.00000 -0.01164 D106 3.12677 0.00000 0.00000 0.00000 0.00000 3.12677 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D109 3.14090 0.00000 0.00000 -0.00000 0.00000 3.14090 D110 -0.00036 -0.00000 -0.00000 0.00000 -0.00000 -0.00036 D111 -0.00074 0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D112 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 D113 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 -0.00000 0.00000 0.00049 D115 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D116 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 -0.00000 0.00000 -0.00000 -3.14144 D120 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 D121 3.13817 0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 -0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.027586D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978047 7.926438 6.673597 2 9 0 -1.989415 10.819163 2.821709 3 9 0 2.367573 9.376284 -0.054892 4 8 0 1.084487 8.418448 4.469839 5 7 0 1.125867 11.197418 5.089301 6 7 0 2.143098 10.918428 5.935851 7 7 0 2.702416 12.622718 4.566911 8 7 0 -0.492322 7.381526 6.489978 9 7 0 3.769262 4.254707 11.990177 10 6 0 3.060281 11.796386 5.583923 11 6 0 1.480539 12.212799 4.284058 12 6 0 -0.101833 10.427948 5.115859 13 6 0 -0.055090 9.191361 4.179647 14 6 0 -1.351166 8.339217 4.373845 15 6 0 -1.368861 7.117861 3.443969 16 6 0 -1.478309 7.879558 5.803322 17 6 0 -2.193841 7.228712 8.034143 18 6 0 -0.874522 7.012769 7.765491 19 6 0 2.985375 4.722529 11.278674 20 6 0 0.121028 6.429866 8.682283 21 6 0 -0.114490 6.371356 10.060186 22 6 0 0.818184 5.810041 10.914168 23 6 0 2.013886 5.301890 10.397289 24 6 0 2.264443 5.361974 9.023823 25 6 0 1.322519 5.922464 8.178018 26 6 0 0.069756 9.649394 2.729938 27 6 0 1.178923 9.295020 1.966153 28 6 0 1.283338 9.734474 0.658319 29 6 0 0.320491 10.524934 0.057867 30 6 0 -0.791308 10.885716 0.808376 31 6 0 -0.893042 10.445739 2.114684 32 1 0 4.018734 11.847746 6.081331 33 1 0 0.825700 12.618019 3.526305 34 1 0 0.912958 7.973629 5.322936 35 1 0 -2.207700 8.974689 4.140628 36 1 0 -2.744106 7.002932 8.934756 37 1 0 -1.027599 6.782101 10.475285 38 1 0 0.628827 5.770787 11.980413 39 1 0 3.191745 4.967828 8.624689 40 1 0 1.511315 5.963692 7.112578 41 1 0 1.953982 8.677623 2.398862 42 1 0 0.440835 10.847477 -0.969073 43 1 0 -1.579815 11.502650 0.394568 44 1 0 -0.929721 11.081079 4.841292 45 1 0 -0.240079 10.104673 6.146837 46 1 0 -0.486690 6.499188 3.616894 47 1 0 -2.259805 6.513969 3.627444 48 1 0 -1.377162 7.427789 2.397712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917549 0.000000 3 F 8.714945 5.416648 0.000000 4 O 4.647882 4.234222 4.799682 0.000000 5 N 5.481917 3.871696 5.596524 2.847476 0.000000 6 N 5.976822 5.175461 6.190121 3.085409 1.352495 7 N 7.665561 5.320885 5.657961 4.505885 2.188579 8 N 2.551367 5.245459 7.415753 2.764507 4.375096 9 N 9.342046 12.661566 13.163547 9.005568 10.139569 10 C 7.254329 5.838169 6.175190 4.068834 2.084555 11 C 6.630367 4.015130 5.259195 3.819485 1.343580 12 C 4.117852 2.996522 5.825859 2.421319 1.449150 13 C 4.045182 2.869730 4.882091 1.407210 2.499278 14 C 2.847102 2.994432 5.875222 2.438831 3.849271 15 C 3.697806 3.804199 5.594948 2.960211 5.057031 16 C 1.734587 4.218119 7.165868 2.938793 4.277822 17 C 1.718397 6.332662 9.531582 4.986700 5.953418 18 C 2.540047 6.338186 8.789527 4.083501 5.354889 19 C 8.187440 11.551526 12.267389 7.977057 9.148240 20 C 3.984823 7.620120 9.490341 4.756827 6.053823 21 C 4.699705 8.700223 10.839974 6.072900 7.038399 22 C 6.072311 9.922793 11.637825 6.957305 7.940250 23 C 6.758220 10.190983 11.223808 6.761020 7.982516 24 C 6.291561 9.292064 9.927155 5.610090 7.129462 25 C 4.977355 7.977256 8.988983 4.476292 6.115880 26 C 5.273531 2.370014 3.620750 2.360543 3.013029 27 C 6.427554 3.618475 2.346085 2.654381 3.657319 28 C 7.590254 4.070346 1.346305 4.037220 4.668897 29 C 7.835842 3.614009 2.350033 4.948380 5.139669 30 C 6.923870 2.343800 3.605848 4.797116 4.700961 31 C 5.610508 1.356969 4.059852 3.683378 3.672786 32 H 8.042536 6.912379 6.818189 4.792369 3.126616 33 H 6.810644 3.414265 5.070620 4.312032 2.133346 34 H 4.119034 4.772523 5.744944 0.977272 3.239249 35 H 2.847489 2.278000 6.220675 3.355038 4.117423 36 H 2.453657 7.245863 10.610176 6.049570 6.881710 37 H 4.423414 8.706331 11.364049 6.572970 7.289806 38 H 6.768949 10.780684 12.683510 7.976620 8.785374 39 H 7.115228 9.734327 9.769794 5.797422 7.454838 40 H 4.919294 7.364935 7.984459 3.632090 5.624420 41 H 6.569821 4.507258 2.584588 2.261004 3.778042 42 H 8.867447 4.502993 2.590840 5.991346 6.107014 43 H 7.360064 2.554592 4.506142 5.763561 5.427191 44 H 4.183866 2.295707 6.144192 3.359258 2.073761 45 H 3.538171 3.824546 6.766967 2.722159 2.044085 46 H 4.193726 4.642487 5.468684 2.622912 5.180896 47 H 3.433655 4.388282 6.570014 3.939665 5.961082 48 H 4.592894 3.472182 4.882104 3.366724 5.264970 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445467 6.432312 0.000000 9 N 9.149014 11.236844 7.628256 0.000000 10 C 1.317531 1.358383 5.738721 9.920669 0.000000 11 C 2.200636 1.319478 5.665639 11.311664 2.087733 12 C 2.439810 3.603078 3.364725 10.017511 3.477164 13 C 3.301370 4.419052 2.967205 10.000030 4.296938 14 C 4.615417 5.900609 2.476450 10.045423 5.733861 15 C 5.743487 6.938281 3.180568 10.374759 6.788615 16 C 4.729365 6.442418 1.300655 8.885591 5.999040 17 C 6.068433 8.067858 2.302816 7.749419 7.380584 18 C 5.263819 7.382204 1.381663 6.857085 6.566956 19 C 8.224619 10.370189 6.488162 1.157400 9.081589 20 C 5.637273 7.870913 2.467399 5.383595 6.858468 21 C 6.540849 8.785816 3.729556 4.825826 7.716673 22 C 7.254974 9.500030 4.874469 3.505099 8.323151 23 C 7.174024 9.384130 5.086555 2.591376 8.151191 24 C 6.358025 8.530786 4.254259 3.505677 7.339478 25 C 5.537176 7.735478 2.876107 4.827061 6.652226 26 C 4.023317 4.375617 4.426857 11.337594 4.658116 27 C 4.395861 4.489827 5.188402 11.515019 4.783784 28 C 5.476612 5.062887 6.534338 12.830380 5.627662 29 C 6.166639 5.514140 7.205119 13.913655 6.297645 30 C 5.907860 5.417551 6.682016 13.776855 6.202410 31 C 4.903355 4.866207 5.356601 12.553537 5.430342 32 H 2.098286 2.150987 6.361112 9.624497 1.081058 33 H 3.229561 2.145914 6.159659 12.257516 3.146780 34 H 3.249731 5.038627 1.920257 8.151132 4.392332 35 H 5.092189 6.131808 3.316645 10.936989 6.147901 36 H 6.943292 8.962403 3.345266 7.701448 8.239915 37 H 6.911511 9.106850 4.065526 5.629609 8.110441 38 H 8.082571 10.305763 5.830637 3.487252 9.117834 39 H 6.613558 8.677693 4.894413 3.488348 7.476145 40 H 5.131593 7.227847 2.532281 5.640029 6.225463 41 H 4.191332 4.563372 4.939788 10.716844 4.592950 42 H 7.112011 6.238056 8.277744 14.915938 7.120651 43 H 6.701285 6.082804 7.437764 14.683442 6.967509 44 H 3.265996 3.955295 4.073840 10.944695 4.121077 45 H 2.527102 4.182701 2.756248 9.189208 3.751151 46 H 5.641190 6.969257 3.005522 9.657260 6.671619 47 H 6.641805 7.926100 3.474299 10.554109 7.748229 48 H 6.090585 6.952386 4.187090 11.338850 6.994818 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390891 1.551717 0.000000 14 C 4.799089 2.544449 1.563226 0.000000 15 C 5.897730 3.918833 2.562541 1.535151 0.000000 16 C 5.462593 2.976842 2.526401 1.506936 2.481674 17 C 7.239153 4.809157 4.825287 3.916773 4.665038 18 C 6.686329 4.391019 4.275045 3.672862 4.350973 19 C 10.358249 8.947790 8.922503 8.919791 9.277908 20 C 7.391547 5.362249 5.284941 4.937167 5.489357 21 C 8.368406 6.395504 6.522016 6.142989 6.775326 22 C 9.240800 7.469396 7.586152 7.340207 7.892872 23 C 9.242116 7.658083 7.620217 7.538621 7.942883 24 C 8.367418 6.821697 6.596248 6.599917 6.886132 25 C 7.399744 5.630718 5.345135 5.240326 5.575277 26 C 3.313102 2.515594 1.525463 2.537324 2.998019 27 C 3.738595 3.583925 2.536354 3.621035 3.662672 28 C 4.396244 4.719032 3.806062 4.763662 4.651953 29 C 4.696306 5.076520 4.348396 5.118541 5.091929 30 C 4.359220 4.386267 3.844258 4.417088 4.634291 31 C 3.669137 3.103768 2.557283 3.122678 3.614992 32 H 3.131435 4.463971 5.221956 6.637855 7.638957 33 H 1.080374 2.860666 3.597865 4.874958 5.922382 34 H 4.401361 2.663901 1.930570 2.482073 3.077264 35 H 4.910095 2.738195 2.163839 1.091726 2.153322 36 H 8.162067 5.770296 5.884819 4.952560 5.661559 37 H 8.608980 6.547724 6.810681 6.305306 7.047595 38 H 10.072676 8.327371 8.545175 8.269044 8.869963 39 H 8.617361 7.278218 6.938196 7.076297 7.229220 40 H 6.859504 5.149633 4.633957 4.619261 4.804811 41 H 4.034300 3.830416 2.733403 3.865110 3.816594 42 H 5.526343 6.123470 5.431204 6.168420 6.054748 43 H 4.999822 5.062609 4.689741 5.088638 5.345065 44 H 2.720414 1.089663 2.184900 2.813171 4.225216 45 H 3.297675 1.089281 2.176739 2.737673 4.183382 46 H 6.079510 4.222578 2.784019 2.169331 1.091277 47 H 6.848210 4.710782 3.511998 2.171237 1.091848 48 H 5.883968 4.244496 2.834318 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226195 0.000000 21 C 4.717581 3.027145 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451991 2.418992 23 C 6.320153 5.196351 4.265720 1.433977 2.792219 24 C 5.542387 4.933606 3.763194 2.452139 2.418940 25 C 4.161014 3.753900 2.487154 3.717392 1.398328 26 C 3.869692 6.254452 5.761966 10.288621 6.767452 27 C 4.877323 7.243320 6.561831 10.530622 7.377985 28 C 6.126864 8.530674 7.910495 11.866274 8.755307 29 C 6.576013 8.989324 8.553995 12.910307 9.549342 30 C 5.870131 8.219032 7.962920 12.723024 9.093150 31 C 4.531431 6.861584 6.611901 11.479370 7.764594 32 H 6.785374 7.984049 7.082186 8.879692 7.163134 33 H 5.739885 7.647409 7.230511 11.273961 8.085414 34 H 2.440857 4.190197 3.175597 7.094743 3.780949 35 H 2.120347 4.267094 4.331988 9.797989 5.703133 36 H 3.489498 1.079292 2.205135 6.597055 2.932770 37 H 4.820248 2.742035 2.723899 4.581618 2.158303 38 H 6.858819 5.066166 4.644152 2.672938 3.401457 39 H 6.184472 5.870679 4.631904 2.673274 3.401496 40 H 3.784514 4.022156 2.686835 4.590174 2.148067 41 H 4.899784 7.145640 6.290698 9.775357 6.920514 42 H 7.639174 10.054595 9.629525 13.928280 10.619145 43 H 6.510892 8.775346 8.659502 13.611567 9.864696 44 H 3.387652 5.160720 5.010502 9.858956 6.122995 45 H 2.569505 3.956042 3.547172 8.105972 4.479185 46 H 2.769331 4.791519 4.198218 8.597361 5.102185 47 H 2.685147 4.464774 4.392180 9.447883 5.588098 48 H 3.436932 5.698768 5.407211 10.257760 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031938 9.070965 9.026002 7.925378 6.718705 27 C 8.702534 9.609484 9.366232 8.152173 7.069796 28 C 10.082638 10.990904 10.725159 9.490152 8.430826 29 C 10.839179 11.846400 11.706896 10.527273 9.387419 30 C 10.316662 11.422783 11.445325 10.360643 9.133113 31 C 8.963132 10.092021 10.174033 9.140600 7.882432 32 H 7.931310 8.369809 8.092906 7.334920 6.839199 33 H 9.088254 10.046350 10.106827 9.216447 8.167970 34 H 5.105337 5.995996 5.839460 4.726925 3.539281 35 H 6.797061 8.065470 8.393869 7.543034 6.170822 36 H 2.929226 4.246289 5.260326 5.271265 4.275220 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868129 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263978 9.056683 8.681820 7.414852 6.433373 42 H 11.915897 12.912380 12.744497 11.544448 10.426044 43 H 11.040903 12.199106 12.305224 11.267221 10.007203 44 H 7.076930 8.229145 8.540078 7.772027 6.543518 45 H 5.409966 6.503171 6.798045 6.086286 4.904924 46 H 6.455299 7.444986 7.325309 6.172266 4.940617 47 H 6.782543 7.941403 8.097183 7.135602 5.821567 48 H 7.837340 8.942409 8.944936 7.837999 6.554862 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626635 5.613878 6.430970 7.190894 7.201809 33 H 3.165183 3.687975 4.092628 4.082438 3.605928 34 H 3.200441 3.617292 4.999640 5.880572 5.636136 35 H 2.762622 4.037347 4.989097 5.046182 4.094154 36 H 7.308991 8.318970 9.601095 10.029727 9.215611 37 H 8.331625 9.142693 10.508556 11.151177 10.504505 38 H 10.046265 10.630533 12.013701 12.839163 12.369062 39 H 8.149354 8.192200 9.477657 10.607355 10.582101 40 H 5.905085 6.139537 7.478517 8.484806 8.322941 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739798 3.987833 4.920187 4.975288 4.040017 45 H 3.460994 4.488566 5.708035 6.129145 5.423379 46 H 3.319657 3.649094 4.727921 5.433677 5.217489 47 H 4.007901 4.724298 5.633935 5.957152 5.405165 48 H 2.671980 3.194741 3.927409 4.236651 3.850517 31 32 33 34 35 31 C 0.000000 32 H 6.467260 0.000000 33 H 3.108946 4.161364 0.000000 34 H 4.434618 5.022927 4.980548 0.000000 35 H 2.827855 7.126659 4.780456 3.484032 0.000000 36 H 7.860835 8.794900 8.574617 5.230834 5.211451 37 H 9.129074 8.392441 9.261803 5.633135 6.806465 38 H 11.022879 9.122503 10.880960 7.018208 8.931579 39 H 9.437857 7.381454 9.493004 5.012911 8.081815 40 H 7.130821 6.478635 7.590223 2.756935 5.632909 41 H 3.363411 5.279532 4.250985 3.182695 4.521238 42 H 3.383811 7.969322 4.846788 6.933345 6.052365 43 H 2.132492 7.987623 4.103453 6.554138 4.562652 44 H 2.799892 5.158748 2.678223 3.644680 2.561452 45 H 4.098895 4.602182 3.784175 2.559230 3.028741 46 H 4.242289 7.414807 6.258647 2.653972 3.060111 47 H 4.428916 8.595976 6.840322 3.882232 2.514203 48 H 3.069609 7.888014 5.750201 3.754934 2.473955 36 37 38 39 40 36 H 0.000000 37 H 2.316979 0.000000 38 H 4.708597 2.455995 0.000000 39 H 6.282684 4.951682 4.298159 0.000000 40 H 4.744361 4.292282 4.950941 2.470237 0.000000 41 H 8.221590 8.815409 10.100092 7.352248 5.457150 42 H 11.090996 12.233434 13.910331 11.583525 9.503176 43 H 9.723058 11.144927 13.113511 11.541515 9.239415 44 H 6.056378 7.087501 9.033012 8.286882 6.107785 45 H 4.864509 5.513179 7.319028 6.656151 4.598669 46 H 5.799081 6.885503 8.468966 6.399527 4.061844 47 H 5.351747 6.962985 8.869533 7.555290 5.164331 48 H 6.691934 8.110875 9.929643 8.105650 5.719863 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478595 5.974390 4.513724 0.000000 45 H 4.571399 7.186903 6.069418 1.770147 0.000000 46 H 3.490854 6.387410 6.050863 4.763313 4.411456 47 H 4.893549 6.870278 5.983378 4.909282 4.829057 48 H 3.557894 5.131727 4.545124 4.417897 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299193 0.0724515 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4532236497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40162.chk" B after Tr= -0.000033 0.000008 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000026 0.000015 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3133 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1457. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3131 1531. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000103 0.000000490 0.000000147 2 9 0.000000370 0.000001085 0.000000641 3 9 -0.000000372 0.000000409 -0.000000062 4 8 -0.000000126 -0.000000115 -0.000000060 5 7 0.000000739 -0.000000050 0.000000393 6 7 0.000000630 -0.000000481 0.000000194 7 7 0.000001041 -0.000000502 0.000000478 8 7 -0.000000146 0.000000250 0.000000002 9 7 -0.000000600 -0.000001990 -0.000001233 10 6 0.000000991 -0.000000858 0.000000341 11 6 0.000000874 -0.000000181 0.000000537 12 6 0.000000457 0.000000081 0.000000374 13 6 0.000000071 0.000000387 0.000000116 14 6 -0.000000152 0.000000564 0.000000170 15 6 -0.000000639 0.000000833 -0.000000045 16 6 -0.000000201 0.000000436 0.000000085 17 6 -0.000000101 0.000000249 0.000000040 18 6 -0.000000113 -0.000000080 -0.000000273 19 6 -0.000000062 -0.000001991 -0.000000615 20 6 -0.000000199 -0.000000523 -0.000000282 21 6 -0.000000161 -0.000000740 -0.000000428 22 6 -0.000000272 -0.000001038 -0.000000496 23 6 -0.000000476 -0.000001249 -0.000000848 24 6 -0.000000460 -0.000001130 -0.000000909 25 6 -0.000000465 -0.000000649 -0.000000566 26 6 -0.000000024 0.000000551 0.000000281 27 6 -0.000000142 0.000000363 0.000000020 28 6 -0.000000164 0.000000575 0.000000131 29 6 -0.000000033 0.000000961 0.000000339 30 6 0.000000180 0.000001133 0.000000532 31 6 0.000000123 0.000000963 0.000000514 32 1 0.000000999 -0.000001107 0.000000185 33 1 0.000000903 0.000000206 0.000000650 34 1 -0.000000108 -0.000000083 -0.000000135 35 1 0.000000017 0.000001049 0.000000392 36 1 -0.000000039 0.000000209 0.000000045 37 1 0.000000051 -0.000000537 -0.000000169 38 1 -0.000000047 -0.000001255 -0.000000483 39 1 -0.000000606 -0.000001335 -0.000000916 40 1 -0.000000538 -0.000000616 -0.000000567 41 1 -0.000000277 0.000000087 -0.000000156 42 1 -0.000000054 0.000001109 0.000000409 43 1 0.000000291 0.000001426 0.000000726 44 1 0.000000655 0.000000498 0.000000552 45 1 0.000000491 0.000000022 0.000000328 46 1 -0.000000770 0.000000570 -0.000000343 47 1 -0.000000757 0.000000992 -0.000000032 48 1 -0.000000676 0.000001012 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001991 RMS 0.000000615 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 0.000000077 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 98 174 DE= 6.82D-12 DEPred=-2.03D-11 R=-3.36D-01 Trust test=-3.36D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00292 0.00385 0.00457 0.00564 0.00775 Eigenvalues --- 0.00897 0.01097 0.01339 0.01662 0.01688 Eigenvalues --- 0.01849 0.01978 0.02125 0.02140 0.02170 Eigenvalues --- 0.02180 0.02194 0.02223 0.02233 0.02238 Eigenvalues --- 0.02246 0.02255 0.02265 0.02278 0.02288 Eigenvalues --- 0.02299 0.02314 0.02336 0.02411 0.02525 Eigenvalues --- 0.02575 0.03090 0.03318 0.03594 0.04433 Eigenvalues --- 0.04834 0.05199 0.05316 0.05534 0.05589 Eigenvalues --- 0.05779 0.06018 0.06740 0.07089 0.07528 Eigenvalues --- 0.08478 0.08541 0.08871 0.09840 0.12973 Eigenvalues --- 0.15136 0.15744 0.15962 0.15967 0.15987 Eigenvalues --- 0.16001 0.16001 0.16004 0.16007 0.16020 Eigenvalues --- 0.16040 0.16141 0.16742 0.17481 0.18318 Eigenvalues --- 0.19586 0.19801 0.21882 0.22017 0.22433 Eigenvalues --- 0.22803 0.23104 0.23367 0.23684 0.23988 Eigenvalues --- 0.24154 0.24632 0.24968 0.25009 0.25059 Eigenvalues --- 0.25323 0.25761 0.25836 0.26535 0.27165 Eigenvalues --- 0.28746 0.29488 0.30146 0.30480 0.32739 Eigenvalues --- 0.33096 0.33825 0.34346 0.34636 0.34722 Eigenvalues --- 0.34841 0.35048 0.35178 0.35274 0.35527 Eigenvalues --- 0.35545 0.35584 0.35603 0.35724 0.35760 Eigenvalues --- 0.35987 0.36079 0.36216 0.36490 0.37366 Eigenvalues --- 0.38864 0.40934 0.42140 0.42761 0.43454 Eigenvalues --- 0.43733 0.44423 0.46011 0.46147 0.46770 Eigenvalues --- 0.47312 0.47385 0.47742 0.47873 0.48441 Eigenvalues --- 0.48774 0.48970 0.51928 0.52173 0.52272 Eigenvalues --- 0.52975 0.54073 0.55866 0.59898 0.63237 Eigenvalues --- 0.67033 0.74144 1.31188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.33832224D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.91931462D-03 Quartic linear search produced a step of -0.52716. Iteration 1 RMS(Cart)= 0.00001929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 0.00000 3.27789 R2 3.24730 0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 -0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 0.00000 -0.00000 0.00000 0.00000 2.65924 R6 1.84678 -0.00000 0.00000 -0.00000 0.00000 1.84678 R7 2.55584 -0.00000 -0.00000 0.00000 0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 0.00000 -0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 0.00000 -0.00000 0.00000 2.48977 R11 2.56697 0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49345 0.00000 0.00000 -0.00000 0.00000 2.49345 R13 2.45788 -0.00000 -0.00000 0.00000 -0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 0.00000 2.93232 R19 2.05916 0.00000 -0.00000 0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 -0.00000 0.00000 -0.00000 2.95407 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 0.00000 2.06222 R27 2.06329 0.00000 -0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 -0.00000 0.00000 -0.00000 2.78464 R32 2.70982 0.00000 -0.00000 0.00000 0.00000 2.70982 R33 2.64393 -0.00000 0.00000 -0.00000 0.00000 2.64393 R34 2.64246 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 1.86281 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 -0.00000 0.00000 -0.00000 -0.00000 2.11318 A5 2.25997 0.00000 -0.00000 0.00000 0.00000 2.25997 A6 1.79151 0.00000 -0.00000 0.00000 0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 -0.00000 0.00000 -0.00000 0.00000 1.96045 A9 2.00639 -0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 -0.00000 0.00000 0.00000 2.12462 A11 2.15215 0.00000 0.00000 -0.00000 0.00000 2.15215 A12 1.92917 -0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 0.00000 0.00000 -0.00000 -0.00000 1.85714 A18 1.92679 0.00000 -0.00000 0.00000 -0.00000 1.92679 A19 1.91597 0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89647 -0.00000 -0.00000 0.00000 0.00000 1.89647 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.518090D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978059 7.926401 6.673583 2 9 0 -1.989414 10.819171 2.821713 3 9 0 2.367565 9.376284 -0.054896 4 8 0 1.084481 8.418440 4.469832 5 7 0 1.125877 11.197403 5.089307 6 7 0 2.143101 10.918406 5.935864 7 7 0 2.702440 12.622690 4.566925 8 7 0 -0.492323 7.381532 6.489977 9 7 0 3.769276 4.254749 11.990186 10 6 0 3.060293 11.796355 5.583940 11 6 0 1.480562 12.212780 4.284066 12 6 0 -0.101830 10.427944 5.115860 13 6 0 -0.055093 9.191358 4.179645 14 6 0 -1.351173 8.339220 4.373843 15 6 0 -1.368881 7.117871 3.443959 16 6 0 -1.478314 7.879551 5.803317 17 6 0 -2.193849 7.228680 8.034131 18 6 0 -0.874525 7.012761 7.765485 19 6 0 2.985386 4.722563 11.278681 20 6 0 0.121029 6.429869 8.682280 21 6 0 -0.114494 6.371355 10.060182 22 6 0 0.818184 5.810051 10.914168 23 6 0 2.013894 5.301915 10.397293 24 6 0 2.264455 5.362002 9.023828 25 6 0 1.322528 5.922482 8.178019 26 6 0 0.069753 9.649394 2.729936 27 6 0 1.178918 9.295018 1.966150 28 6 0 1.283332 9.734476 0.658317 29 6 0 0.320488 10.524941 0.057868 30 6 0 -0.791308 10.885725 0.808380 31 6 0 -0.893043 10.445744 2.114687 32 1 0 4.018744 11.847708 6.081354 33 1 0 0.825729 12.618005 3.526308 34 1 0 0.912955 7.973626 5.322933 35 1 0 -2.207704 8.974700 4.140635 36 1 0 -2.744116 7.002886 8.934739 37 1 0 -1.027609 6.782089 10.475278 38 1 0 0.628823 5.770794 11.980412 39 1 0 3.191763 4.967867 8.624697 40 1 0 1.511328 5.963713 7.112580 41 1 0 1.953975 8.677618 2.398856 42 1 0 0.440832 10.847487 -0.969071 43 1 0 -1.579814 11.502662 0.394573 44 1 0 -0.929712 11.081081 4.841291 45 1 0 -0.240082 10.104667 6.146836 46 1 0 -0.486709 6.499195 3.616870 47 1 0 -2.259825 6.513978 3.627440 48 1 0 -1.377194 7.427805 2.397704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917564 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647886 4.234222 4.799681 0.000000 5 N 5.481941 3.871703 5.596526 2.847473 0.000000 6 N 5.976839 5.175468 6.190132 3.085410 1.352495 7 N 7.665586 5.320897 5.657961 4.505878 2.188579 8 N 2.551367 5.245455 7.415751 2.764502 4.375080 9 N 9.342046 12.661558 13.163545 9.005563 10.139533 10 C 7.254348 5.838178 6.175200 4.068831 2.084555 11 C 6.630395 4.015141 5.259190 3.819478 1.343580 12 C 4.117877 2.996522 5.825858 2.421320 1.449150 13 C 4.045191 2.869730 4.882091 1.407210 2.499278 14 C 2.847101 2.994431 5.875223 2.438831 3.849270 15 C 3.697789 3.804191 5.594949 2.960216 5.057032 16 C 1.734587 4.218121 7.165868 2.938792 4.277822 17 C 1.718397 6.332671 9.531582 4.986702 5.953430 18 C 2.540047 6.338187 8.789526 4.083499 5.354883 19 C 8.187440 11.551518 12.267388 7.977052 9.148206 20 C 3.984823 7.620117 9.490340 4.756824 6.053805 21 C 4.699705 8.700220 10.839974 6.072899 7.038384 22 C 6.072310 9.922787 11.637825 6.957303 7.940229 23 C 6.758219 10.190976 11.223806 6.761015 7.982485 24 C 6.291561 9.292057 9.927151 5.610083 7.129426 25 C 4.977355 7.977251 8.988979 4.476284 6.115849 26 C 5.273539 2.370014 3.620750 2.360542 3.013032 27 C 6.427558 3.618475 2.346085 2.654380 3.657321 28 C 7.590258 4.070346 1.346305 4.037219 4.668900 29 C 7.835848 3.614009 2.350033 4.948380 5.139673 30 C 6.923878 2.343800 3.605848 4.797116 4.700967 31 C 5.610519 1.356969 4.059853 3.683378 3.672791 32 H 8.042551 6.912388 6.818203 4.792367 3.126617 33 H 6.810675 3.414278 5.070606 4.312023 2.133346 34 H 4.119038 4.772523 5.744945 0.977272 3.239237 35 H 2.847490 2.277999 6.220679 3.355038 4.117421 36 H 2.453657 7.245874 10.610176 6.049573 6.881727 37 H 4.423414 8.706329 11.364050 6.572971 7.289800 38 H 6.768949 10.780679 12.683510 7.976619 8.785355 39 H 7.115228 9.734319 9.769789 5.797412 7.454796 40 H 4.919294 7.364931 7.984454 3.632079 5.624386 41 H 6.569823 4.507258 2.584588 2.261003 3.778041 42 H 8.867453 4.502992 2.590841 5.991345 6.107019 43 H 7.360075 2.554592 4.506142 5.763561 5.427198 44 H 4.183901 2.295706 6.144186 3.359258 2.073761 45 H 3.538195 3.824542 6.766968 2.722163 2.044084 46 H 4.193714 4.642476 5.468674 2.622915 5.180894 47 H 3.433626 4.388279 6.570018 3.939667 5.961082 48 H 4.592876 3.472169 4.882114 3.366736 5.264975 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445445 6.432292 0.000000 9 N 9.148966 11.236787 7.628257 0.000000 10 C 1.317531 1.358383 5.738698 9.920609 0.000000 11 C 2.200636 1.319478 5.665623 11.311621 2.087734 12 C 2.439810 3.603078 3.364715 10.017492 3.477164 13 C 3.301372 4.419051 2.967200 10.000023 4.296939 14 C 4.615415 5.900608 2.476451 10.045426 5.733860 15 C 5.743490 6.938281 3.180581 10.374783 6.788617 16 C 4.729361 6.442417 1.300655 8.885592 5.999036 17 C 6.068438 8.067869 2.302816 7.749419 7.380589 18 C 5.263805 7.382193 1.381663 6.857085 6.566941 19 C 8.224573 10.370136 6.488163 1.157399 9.081532 20 C 5.637246 7.870887 2.467399 5.383595 6.858438 21 C 6.540826 8.785794 3.729555 4.825826 7.716647 22 C 7.254943 9.499998 4.874469 3.505100 8.323114 23 C 7.173982 9.384084 5.086556 2.591376 8.151140 24 C 6.357977 8.530733 4.254260 3.505678 7.339421 25 C 5.537134 7.735434 2.876108 4.827062 6.652177 26 C 4.023323 4.375621 4.426854 11.337588 4.658123 27 C 4.395869 4.489827 5.188400 11.515015 4.783792 28 C 5.476622 5.062890 6.534337 12.830377 5.627672 29 C 6.166650 5.514149 7.205117 13.913650 6.297658 30 C 5.907869 5.417563 6.682014 13.776849 6.202423 31 C 4.903363 4.866216 5.356598 12.553531 5.430353 32 H 2.098287 2.150987 6.361087 9.624426 1.081058 33 H 3.229561 2.145914 6.159647 12.257477 3.146780 34 H 3.249718 5.038611 1.920254 8.151127 4.392316 35 H 5.092184 6.131808 3.316643 10.936986 6.147899 36 H 6.943302 8.962420 3.345266 7.701447 8.239925 37 H 6.911498 9.106840 4.065525 5.629609 8.110426 38 H 8.082543 10.305734 5.830637 3.487252 9.117801 39 H 6.613503 8.677630 4.894415 3.488349 7.476078 40 H 5.131547 7.227799 2.532284 5.640029 6.225412 41 H 4.191339 4.563367 4.939786 10.716842 4.592953 42 H 7.112023 6.238066 8.277742 14.915934 7.120665 43 H 6.701295 6.082819 7.437762 14.683435 6.967523 44 H 3.265996 3.955295 4.073836 10.944679 4.121077 45 H 2.527101 4.182701 2.756236 9.189191 3.751151 46 H 5.641193 6.969251 3.005544 9.657296 6.671618 47 H 6.641803 7.926100 3.474310 10.554132 7.748229 48 H 6.090594 6.952392 4.187103 11.338878 6.994828 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390889 1.551717 0.000000 14 C 4.799089 2.544448 1.563226 0.000000 15 C 5.897729 3.918833 2.562542 1.535152 0.000000 16 C 5.462595 2.976846 2.526402 1.506936 2.481673 17 C 7.239167 4.809172 4.825292 3.916773 4.665032 18 C 6.686323 4.391019 4.275044 3.672863 4.350980 19 C 10.358209 8.947772 8.922497 8.919794 9.277931 20 C 7.391528 5.362240 5.284938 4.937168 5.489371 21 C 8.368391 6.395498 6.522014 6.142990 6.775337 22 C 9.240776 7.469386 7.586148 7.340208 7.892887 23 C 9.242080 7.658067 7.620211 7.538623 7.942903 24 C 8.367377 6.821677 6.596240 6.599920 6.886156 25 C 7.399709 5.630701 5.345127 5.240329 5.575299 26 C 3.313102 2.515593 1.525463 2.537324 2.998017 27 C 3.738590 3.583924 2.536354 3.621035 3.662673 28 C 4.396242 4.719032 3.806062 4.763663 4.651952 29 C 4.696310 5.076519 4.348396 5.118542 5.091926 30 C 4.359227 4.386266 3.844259 4.417088 4.634285 31 C 3.669144 3.103768 2.557283 3.122678 3.614987 32 H 3.131436 4.463971 5.221957 6.637853 7.638960 33 H 1.080374 2.860666 3.597861 4.874959 5.922379 34 H 4.401347 2.663896 1.930569 2.482077 3.077278 35 H 4.910096 2.738191 2.163838 1.091726 2.153322 36 H 8.162087 5.770315 5.884825 4.952560 5.661550 37 H 8.608975 6.547724 6.810680 6.305304 7.047600 38 H 10.072655 8.327363 8.545172 8.269044 8.869976 39 H 8.617311 7.278195 6.938187 7.076301 7.229249 40 H 6.859466 5.149614 4.633948 4.619266 4.804838 41 H 4.034292 3.830416 2.733403 3.865112 3.816599 42 H 5.526347 6.123470 5.431204 6.168421 6.054744 43 H 4.999832 5.062609 4.689741 5.088638 5.345058 44 H 2.720415 1.089663 2.184900 2.813173 4.225215 45 H 3.297676 1.089281 2.176740 2.737669 4.183382 46 H 6.079503 4.222578 2.784017 2.169331 1.091277 47 H 6.848211 4.710781 3.511999 2.171237 1.091848 48 H 5.883971 4.244497 2.834322 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717580 3.027145 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933605 3.763194 2.452139 2.418940 25 C 4.161015 3.753900 2.487154 3.717392 1.398328 26 C 3.869693 6.254457 5.761966 10.288616 6.767449 27 C 4.877324 7.243321 6.561831 10.530618 7.377982 28 C 6.126864 8.530676 7.910494 11.866271 8.755305 29 C 6.576014 8.989327 8.553995 12.910303 9.549340 30 C 5.870133 8.219038 7.962920 12.723018 9.093147 31 C 4.531433 6.861590 6.611901 11.479364 7.764592 32 H 6.785368 7.984051 7.082168 8.879625 7.163099 33 H 5.739890 7.647427 7.230508 11.273926 8.085399 34 H 2.440858 4.190199 3.175596 7.094738 3.780945 35 H 2.120347 4.267093 4.331986 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820247 2.742036 2.723899 4.581619 2.158303 38 H 6.858818 5.066167 4.644152 2.672938 3.401457 39 H 6.184473 5.870678 4.631904 2.673275 3.401496 40 H 3.784516 4.022155 2.686835 4.590174 2.148067 41 H 4.899783 7.145641 6.290697 9.775354 6.920512 42 H 7.639175 10.054598 9.629525 13.928276 10.619143 43 H 6.510895 8.775352 8.659503 13.611561 9.864694 44 H 3.387662 5.160742 5.010507 9.858941 6.122992 45 H 2.569507 3.956057 3.547172 8.105955 4.479176 46 H 2.769335 4.791520 4.198233 8.597396 5.102209 47 H 2.685142 4.464759 4.392182 9.447904 5.588108 48 H 3.436932 5.698761 5.407218 10.257786 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031936 9.070962 9.025997 7.925372 6.718700 27 C 8.702533 9.609483 9.366228 8.152167 7.069791 28 C 10.082637 10.990903 10.725155 9.490148 8.430821 29 C 10.839178 11.846398 11.706892 10.527269 9.387415 30 C 10.316660 11.422779 11.445320 10.360637 9.133109 31 C 8.963129 10.092017 10.174027 9.140594 7.882427 32 H 7.931278 8.369766 8.092847 7.334853 6.839144 33 H 9.088243 10.046331 10.106797 9.216411 8.167941 34 H 5.105336 5.995994 5.839455 4.726918 3.539274 35 H 6.797056 8.065466 8.393867 7.543034 6.170822 36 H 2.929226 4.246289 5.260325 5.271263 4.275218 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263978 9.056682 8.681817 7.414847 6.433368 42 H 11.915895 12.912378 12.744493 11.544443 10.426040 43 H 11.040900 12.199102 12.305219 11.267216 10.007199 44 H 7.076929 8.229139 8.540066 7.772013 6.543507 45 H 5.409960 6.503161 6.798030 6.086268 4.904908 46 H 6.455320 7.445013 7.325341 6.172301 4.940650 47 H 6.782549 7.941414 8.097202 7.135626 5.821588 48 H 7.837351 8.942425 8.944959 7.838027 6.554886 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626643 5.613888 6.430984 7.190910 7.201824 33 H 3.165179 3.687964 4.092617 4.082434 3.605932 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762624 4.037351 4.989102 5.046186 4.094157 36 H 7.308997 8.318972 9.601098 10.029731 9.215618 37 H 8.331624 9.142694 10.508557 11.151177 10.504504 38 H 10.046263 10.630532 12.013700 12.839160 12.369058 39 H 8.149346 8.192194 9.477651 10.607349 10.582094 40 H 5.905078 6.139531 7.478512 8.484802 8.322937 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739795 3.987829 4.920181 4.975282 4.040012 45 H 3.460993 4.488567 5.708036 6.129144 5.423377 46 H 3.319647 3.649085 4.727909 5.433663 5.217475 47 H 4.007902 4.724301 5.633938 5.957153 5.405165 48 H 2.671983 3.194751 3.927416 4.236650 3.850510 31 32 33 34 35 31 C 0.000000 32 H 6.467271 0.000000 33 H 3.108950 4.161364 0.000000 34 H 4.434619 5.022911 4.980535 0.000000 35 H 2.827857 7.126656 4.780459 3.484034 0.000000 36 H 7.860843 8.794907 8.574642 5.230836 5.211450 37 H 9.129073 8.392423 9.261802 5.633135 6.806458 38 H 11.022875 9.122463 10.880944 7.018206 8.931573 39 H 9.437850 7.381376 9.492960 5.012903 8.081817 40 H 7.130816 6.478577 7.590190 2.756925 5.632912 41 H 3.363411 5.279539 4.250969 3.182696 4.521242 42 H 3.383811 7.969340 4.846784 6.933346 6.052369 43 H 2.132492 7.987639 4.103461 6.554138 4.562655 44 H 2.799888 5.158748 2.678225 3.644678 2.561450 45 H 4.098893 4.602181 3.784176 2.559228 3.028730 46 H 4.242277 7.414808 6.258637 2.653989 3.060111 47 H 4.428916 8.595975 6.840323 3.882242 2.514207 48 H 3.069602 7.888026 5.750199 3.754952 2.473952 36 37 38 39 40 36 H 0.000000 37 H 2.316983 0.000000 38 H 4.708598 2.455995 0.000000 39 H 6.282681 4.951682 4.298159 0.000000 40 H 4.744359 4.292282 4.950941 2.470237 0.000000 41 H 8.221590 8.815411 10.100092 7.352242 5.457142 42 H 11.091000 12.233434 13.910329 11.583520 9.503172 43 H 9.723066 11.144925 13.113506 11.541509 9.239412 44 H 6.056406 7.087505 9.033007 8.286863 6.107772 45 H 4.864528 5.513179 7.319020 6.656130 4.598652 46 H 5.799079 6.885519 8.468991 6.399566 4.061881 47 H 5.351728 6.962983 8.869541 7.555319 5.164357 48 H 6.691924 8.110879 9.929656 8.105683 5.719893 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478591 5.974384 4.513720 0.000000 45 H 4.571401 7.186902 6.069415 1.770147 0.000000 46 H 3.490848 6.387396 6.050848 4.763312 4.411461 47 H 4.893553 6.870280 5.983378 4.909283 4.829054 48 H 3.557909 5.131726 4.545113 4.417894 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724517 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4534518380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-40162.chk" B after Tr= -0.000004 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000029 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3117 1645. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 1365 732. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 3 cycles NFock= 3 Conv=0.30D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000038 0.000000730 0.000000259 2 9 0.000000346 0.000001082 0.000000631 3 9 -0.000000359 0.000000429 -0.000000056 4 8 -0.000000146 -0.000000002 -0.000000119 5 7 0.000000569 -0.000000183 0.000000410 6 7 0.000000751 -0.000000554 0.000000241 7 7 0.000001004 -0.000000421 0.000000609 8 7 -0.000000165 -0.000000053 -0.000000170 9 7 -0.000000469 -0.000002129 -0.000001115 10 6 0.000000898 -0.000000792 0.000000173 11 6 0.000001084 -0.000000134 0.000000488 12 6 0.000000490 0.000000118 0.000000379 13 6 0.000000084 0.000000330 0.000000161 14 6 -0.000000231 0.000000533 0.000000170 15 6 -0.000000589 0.000000864 -0.000000068 16 6 -0.000000252 0.000000525 0.000000052 17 6 -0.000000135 0.000000313 0.000000044 18 6 -0.000000165 -0.000000071 -0.000000155 19 6 -0.000000493 -0.000001686 -0.000001021 20 6 -0.000000225 -0.000000516 -0.000000279 21 6 -0.000000092 -0.000000646 -0.000000335 22 6 -0.000000061 -0.000001129 -0.000000561 23 6 -0.000000365 -0.000001350 -0.000000721 24 6 -0.000000499 -0.000001202 -0.000000687 25 6 -0.000000392 -0.000000793 -0.000000571 26 6 -0.000000003 0.000000551 0.000000244 27 6 -0.000000142 0.000000399 0.000000022 28 6 -0.000000145 0.000000565 0.000000139 29 6 -0.000000059 0.000000966 0.000000357 30 6 0.000000156 0.000001116 0.000000507 31 6 0.000000165 0.000000942 0.000000523 32 1 0.000000954 -0.000001114 0.000000183 33 1 0.000000872 0.000000212 0.000000647 34 1 -0.000000165 -0.000000137 -0.000000137 35 1 0.000000017 0.000000954 0.000000352 36 1 -0.000000027 0.000000248 0.000000067 37 1 0.000000061 -0.000000478 -0.000000167 38 1 -0.000000054 -0.000001213 -0.000000521 39 1 -0.000000667 -0.000001359 -0.000000929 40 1 -0.000000546 -0.000000612 -0.000000597 41 1 -0.000000273 0.000000099 -0.000000140 42 1 -0.000000047 0.000001101 0.000000394 43 1 0.000000274 0.000001408 0.000000726 44 1 0.000000631 0.000000467 0.000000571 45 1 0.000000507 0.000000045 0.000000364 46 1 -0.000000748 0.000000552 -0.000000287 47 1 -0.000000741 0.000001019 -0.000000068 48 1 -0.000000643 0.000001007 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002129 RMS 0.000000614 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 0.000000062 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 98 175 DE= 2.27D-12 DEPred=-3.52D-11 R=-6.46D-02 Trust test=-6.46D-02 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00259 0.00329 0.00454 0.00566 0.00645 Eigenvalues --- 0.00892 0.01074 0.01340 0.01631 0.01676 Eigenvalues --- 0.01846 0.01978 0.02125 0.02139 0.02164 Eigenvalues --- 0.02178 0.02193 0.02223 0.02232 0.02238 Eigenvalues --- 0.02245 0.02256 0.02265 0.02278 0.02287 Eigenvalues --- 0.02300 0.02312 0.02329 0.02390 0.02525 Eigenvalues --- 0.02553 0.03106 0.03333 0.03592 0.04417 Eigenvalues --- 0.04828 0.05145 0.05320 0.05535 0.05586 Eigenvalues --- 0.05774 0.05991 0.06740 0.07091 0.07409 Eigenvalues --- 0.08478 0.08541 0.08886 0.09851 0.12976 Eigenvalues --- 0.15133 0.15745 0.15961 0.15970 0.15988 Eigenvalues --- 0.16001 0.16001 0.16004 0.16007 0.16020 Eigenvalues --- 0.16040 0.16141 0.16720 0.17486 0.18362 Eigenvalues --- 0.19613 0.19738 0.21887 0.22017 0.22491 Eigenvalues --- 0.22700 0.23074 0.23341 0.23717 0.23990 Eigenvalues --- 0.24158 0.24630 0.24967 0.25009 0.25059 Eigenvalues --- 0.25324 0.25712 0.25834 0.26561 0.27190 Eigenvalues --- 0.28714 0.29482 0.30137 0.30472 0.32816 Eigenvalues --- 0.33098 0.33824 0.34349 0.34636 0.34724 Eigenvalues --- 0.34841 0.35048 0.35201 0.35273 0.35527 Eigenvalues --- 0.35545 0.35585 0.35603 0.35736 0.35759 Eigenvalues --- 0.35987 0.36080 0.36214 0.36491 0.37371 Eigenvalues --- 0.38950 0.40933 0.42172 0.42760 0.43458 Eigenvalues --- 0.43730 0.44433 0.46010 0.46148 0.46772 Eigenvalues --- 0.47317 0.47386 0.47737 0.47875 0.48447 Eigenvalues --- 0.48789 0.48971 0.51944 0.52201 0.52302 Eigenvalues --- 0.52981 0.54102 0.55893 0.59903 0.63284 Eigenvalues --- 0.67037 0.76444 1.31249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-8.95733324D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.66790 0.33210 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 -0.00000 -0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 -0.00000 -0.00000 0.00000 -0.00000 2.65924 R6 1.84678 0.00000 -0.00000 0.00000 0.00000 1.84678 R7 2.55584 0.00000 -0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 0.00000 0.00000 -0.00000 0.00000 2.53900 R9 2.73850 0.00000 -0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 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-0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13392 0.00000 -0.00000 -0.00000 -0.00000 -3.13392 D99 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D100 0.00427 0.00000 -0.00000 -0.00000 -0.00000 0.00427 D101 -3.12672 0.00000 -0.00000 0.00000 0.00000 -3.12672 D102 0.01492 -0.00000 -0.00000 0.00000 0.00000 0.01492 D103 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D105 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D106 3.12677 0.00000 0.00000 -0.00000 0.00000 3.12677 D107 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D109 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D110 -0.00036 -0.00000 -0.00000 -0.00000 -0.00000 -0.00036 D111 -0.00074 0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D112 3.14118 0.00000 -0.00000 -0.00000 -0.00000 3.14118 D113 -3.14104 0.00000 -0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 -0.00000 0.00000 0.00000 0.00049 D115 0.00022 0.00000 -0.00000 0.00000 0.00000 0.00022 D116 -3.14143 0.00000 -0.00000 0.00000 0.00000 -3.14143 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00061 0.00000 -0.00000 0.00000 0.00000 0.00061 D121 3.13817 0.00000 -0.00000 0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 -0.00000 0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.294210D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978054 7.926416 6.673589 2 9 0 -1.989417 10.819163 2.821707 3 9 0 2.367574 9.376286 -0.054890 4 8 0 1.084482 8.418444 4.469836 5 7 0 1.125870 11.197410 5.089306 6 7 0 2.143094 10.918416 5.935863 7 7 0 2.702429 12.622702 4.566925 8 7 0 -0.492323 7.381530 6.489977 9 7 0 3.769271 4.254728 11.990179 10 6 0 3.060283 11.796369 5.583940 11 6 0 1.480553 12.212788 4.284064 12 6 0 -0.101834 10.427946 5.115858 13 6 0 -0.055093 9.191360 4.179646 14 6 0 -1.351171 8.339218 4.373844 15 6 0 -1.368875 7.117868 3.443962 16 6 0 -1.478313 7.879554 5.803319 17 6 0 -2.193844 7.228694 8.034137 18 6 0 -0.874523 7.012766 7.765487 19 6 0 2.985383 4.722546 11.278675 20 6 0 0.121030 6.429869 8.682281 21 6 0 -0.114486 6.371364 10.060184 22 6 0 0.818190 5.810054 10.914167 23 6 0 2.013892 5.301904 10.397289 24 6 0 2.264447 5.361982 9.023823 25 6 0 1.322522 5.922468 8.178016 26 6 0 0.069754 9.649394 2.729937 27 6 0 1.178922 9.295020 1.966153 28 6 0 1.283338 9.734476 0.658320 29 6 0 0.320492 10.524936 0.057867 30 6 0 -0.791307 10.885718 0.808376 31 6 0 -0.893043 10.445739 2.114684 32 1 0 4.018734 11.847725 6.081355 33 1 0 0.825720 12.618010 3.526306 34 1 0 0.912956 7.973629 5.322936 35 1 0 -2.207704 8.974696 4.140633 36 1 0 -2.744110 7.002906 8.934747 37 1 0 -1.027596 6.782108 10.475282 38 1 0 0.628834 5.770803 11.980413 39 1 0 3.191750 4.967837 8.624689 40 1 0 1.511317 5.963693 7.112575 41 1 0 1.953981 8.677623 2.398862 42 1 0 0.440837 10.847480 -0.969072 43 1 0 -1.579814 11.502652 0.394567 44 1 0 -0.929718 11.081081 4.841288 45 1 0 -0.240086 10.104672 6.146835 46 1 0 -0.486701 6.499195 3.616874 47 1 0 -2.259816 6.513972 3.627445 48 1 0 -1.377190 7.427800 2.397707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917559 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647883 4.234222 4.799681 0.000000 5 N 5.481929 3.871704 5.596524 2.847473 0.000000 6 N 5.976827 5.175468 6.190128 3.085410 1.352495 7 N 7.665574 5.320898 5.657961 4.505880 2.188579 8 N 2.551367 5.245457 7.415750 2.764502 4.375085 9 N 9.342046 12.661563 13.163541 9.005564 10.139549 10 C 7.254336 5.838179 6.175197 4.068831 2.084555 11 C 6.630383 4.015142 5.259189 3.819479 1.343580 12 C 4.117866 2.996523 5.825857 2.421320 1.449151 13 C 4.045187 2.869730 4.882091 1.407210 2.499279 14 C 2.847101 2.994430 5.875224 2.438831 3.849270 15 C 3.697796 3.804190 5.594951 2.960216 5.057032 16 C 1.734586 4.218120 7.165868 2.938792 4.277821 17 C 1.718397 6.332668 9.531582 4.986699 5.953422 18 C 2.540047 6.338187 8.789524 4.083497 5.354883 19 C 8.187440 11.551523 12.267383 7.977053 9.148220 20 C 3.984823 7.620119 9.490337 4.756822 6.053810 21 C 4.699705 8.700220 10.839968 6.072895 7.038383 22 C 6.072311 9.922789 11.637819 6.957299 7.940232 23 C 6.758219 10.190980 11.223802 6.761015 7.982497 24 C 6.291561 9.292062 9.927150 5.610086 7.129446 25 C 4.977355 7.977256 8.988979 4.476288 6.115866 26 C 5.273536 2.370014 3.620750 2.360542 3.013031 27 C 6.427557 3.618475 2.346085 2.654380 3.657319 28 C 7.590257 4.070346 1.346305 4.037219 4.668898 29 C 7.835847 3.614009 2.350033 4.948380 5.139672 30 C 6.923876 2.343800 3.605848 4.797116 4.700966 31 C 5.610515 1.356969 4.059853 3.683378 3.672791 32 H 8.042540 6.912389 6.818200 4.792368 3.126617 33 H 6.810664 3.414279 5.070607 4.312025 2.133346 34 H 4.119035 4.772523 5.744944 0.977272 3.239240 35 H 2.847489 2.277998 6.220680 3.355038 4.117421 36 H 2.453657 7.245870 10.610176 6.049569 6.881717 37 H 4.423415 8.706327 11.364043 6.572964 7.289791 38 H 6.768950 10.780680 12.683503 7.976614 8.785355 39 H 7.115227 9.734326 9.769790 5.797419 7.454822 40 H 4.919293 7.364936 7.984456 3.632088 5.624409 41 H 6.569823 4.507258 2.584588 2.261003 3.778039 42 H 8.867452 4.502992 2.590841 5.991345 6.107017 43 H 7.360072 2.554592 4.506142 5.763561 5.427198 44 H 4.183888 2.295707 6.144186 3.359258 2.073761 45 H 3.538183 3.824544 6.766967 2.722162 2.044084 46 H 4.193723 4.642474 5.468673 2.622914 5.180894 47 H 3.433637 4.388280 6.570021 3.939666 5.961082 48 H 4.592881 3.472167 4.882119 3.366738 5.264976 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445450 6.432298 0.000000 9 N 9.148985 11.236807 7.628257 0.000000 10 C 1.317531 1.358383 5.738703 9.920630 0.000000 11 C 2.200636 1.319478 5.665628 11.311638 2.087734 12 C 2.439810 3.603078 3.364719 10.017503 3.477164 13 C 3.301371 4.419052 2.967201 10.000026 4.296939 14 C 4.615415 5.900609 2.476451 10.045425 5.733860 15 C 5.743489 6.938283 3.180577 10.374774 6.788617 16 C 4.729360 6.442416 1.300655 8.885592 5.999035 17 C 6.068429 8.067860 2.302816 7.749419 7.380581 18 C 5.263805 7.382193 1.381662 6.857085 6.566941 19 C 8.224591 10.370155 6.488163 1.157399 9.081552 20 C 5.637252 7.870893 2.467399 5.383595 6.858444 21 C 6.540824 8.785792 3.729554 4.825827 7.716645 22 C 7.254946 9.500001 4.874468 3.505100 8.323117 23 C 7.173996 9.384099 5.086555 2.591376 8.151156 24 C 6.358001 8.530757 4.254260 3.505678 7.339447 25 C 5.537155 7.735454 2.876108 4.827062 6.652199 26 C 4.023322 4.375622 4.426854 11.337589 4.658122 27 C 4.395866 4.489828 5.188399 11.515014 4.783790 28 C 5.476619 5.062891 6.534336 12.830375 5.627670 29 C 6.166648 5.514150 7.205117 13.913650 6.297657 30 C 5.907868 5.417564 6.682014 13.776851 6.202423 31 C 4.903363 4.866217 5.356598 12.553533 5.430352 32 H 2.098287 2.150987 6.361093 9.624450 1.081058 33 H 3.229561 2.145914 6.159651 12.257493 3.146781 34 H 3.249722 5.038616 1.920253 8.151128 4.392320 35 H 5.092184 6.131809 3.316643 10.936987 6.147899 36 H 6.943291 8.962408 3.345265 7.701447 8.239913 37 H 6.911487 9.106828 4.065524 5.629609 8.110413 38 H 8.082541 10.305732 5.830636 3.487252 9.117798 39 H 6.613536 8.677663 4.894415 3.488349 7.476114 40 H 5.131576 7.227827 2.532284 5.640030 6.225442 41 H 4.191336 4.563367 4.939785 10.716839 4.592951 42 H 7.112021 6.238066 8.277742 14.915932 7.120664 43 H 6.701294 6.082820 7.437762 14.683437 6.967522 44 H 3.265996 3.955295 4.073840 10.944690 4.121077 45 H 2.527101 4.182701 2.756242 9.189203 3.751150 46 H 5.641192 6.969253 3.005540 9.657286 6.671619 47 H 6.641803 7.926101 3.474303 10.554118 7.748229 48 H 6.090595 6.952396 4.187100 11.338870 6.994830 11 12 13 14 15 11 C 0.000000 12 C 2.526161 0.000000 13 C 3.390890 1.551717 0.000000 14 C 4.799090 2.544448 1.563226 0.000000 15 C 5.897730 3.918833 2.562542 1.535151 0.000000 16 C 5.462594 2.976844 2.526401 1.506936 2.481674 17 C 7.239159 4.809165 4.825289 3.916772 4.665036 18 C 6.686323 4.391018 4.275043 3.672862 4.350978 19 C 10.358224 8.947782 8.922500 8.919793 9.277923 20 C 7.391533 5.362244 5.284938 4.937167 5.489366 21 C 8.368390 6.395497 6.522012 6.142989 6.775334 22 C 9.240779 7.469388 7.586147 7.340207 7.892883 23 C 9.242093 7.658076 7.620213 7.538622 7.942896 24 C 8.367397 6.821691 6.596245 6.599919 6.886146 25 C 7.399727 5.630714 5.345132 5.240329 5.575290 26 C 3.313103 2.515593 1.525463 2.537325 2.998018 27 C 3.738591 3.583923 2.536354 3.621036 3.662675 28 C 4.396242 4.719031 3.806062 4.763664 4.651954 29 C 4.696310 5.076519 4.348396 5.118542 5.091927 30 C 4.359228 4.386266 3.844258 4.417088 4.634285 31 C 3.669145 3.103768 2.557283 3.122678 3.614987 32 H 3.131435 4.463971 5.221957 6.637853 7.638961 33 H 1.080374 2.860666 3.597863 4.874960 5.922381 34 H 4.401351 2.663898 1.930570 2.482076 3.077275 35 H 4.910096 2.738191 2.163839 1.091726 2.153322 36 H 8.162076 5.770306 5.884822 4.952560 5.661555 37 H 8.608965 6.547717 6.810675 6.305303 7.047600 38 H 10.072654 8.327362 8.545170 8.269043 8.869972 39 H 8.617339 7.278213 6.938194 7.076300 7.229237 40 H 6.859490 5.149630 4.633956 4.619265 4.804826 41 H 4.034292 3.830415 2.733403 3.865113 3.816601 42 H 5.526347 6.123469 5.431204 6.168421 6.054745 43 H 4.999833 5.062609 4.689741 5.088638 5.345057 44 H 2.720416 1.089663 2.184900 2.813173 4.225215 45 H 3.297676 1.089281 2.176740 2.737670 4.183382 46 H 6.079504 4.222578 2.784016 2.169331 1.091277 47 H 6.848212 4.710781 3.511999 2.171237 1.091848 48 H 5.883973 4.244497 2.834323 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933604 3.763194 2.452139 2.418940 25 C 4.161015 3.753899 2.487154 3.717392 1.398328 26 C 3.869693 6.254454 5.761964 10.288617 6.767449 27 C 4.877324 7.243320 6.561829 10.530616 7.377981 28 C 6.126864 8.530674 7.910493 11.866268 8.755303 29 C 6.576014 8.989325 8.553994 12.910302 9.549339 30 C 5.870132 8.219036 7.962919 12.723020 9.093147 31 C 4.531432 6.861588 6.611901 11.479367 7.764592 32 H 6.785367 7.984042 7.082168 8.879647 7.163105 33 H 5.739889 7.647420 7.230508 11.273940 8.085404 34 H 2.440857 4.190196 3.175593 7.094739 3.780944 35 H 2.120347 4.267093 4.331986 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820247 2.742037 2.723899 4.581619 2.158302 38 H 6.858818 5.066167 4.644152 2.672938 3.401457 39 H 6.184473 5.870677 4.631904 2.673275 3.401496 40 H 3.784516 4.022154 2.686834 4.590174 2.148067 41 H 4.899783 7.145639 6.290695 9.775351 6.920510 42 H 7.639175 10.054597 9.629524 13.928274 10.619142 43 H 6.510894 8.775350 8.659502 13.611564 9.864695 44 H 3.387660 5.160735 5.010507 9.858952 6.122996 45 H 2.569506 3.956049 3.547172 8.105967 4.479181 46 H 2.769337 4.791526 4.198233 8.597386 5.102205 47 H 2.685142 4.464764 4.392178 9.447891 5.588101 48 H 3.436932 5.698764 5.407217 10.257779 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031933 9.070960 9.025997 7.925375 6.718703 27 C 8.702529 9.609478 9.366227 8.152169 7.069793 28 C 10.082633 10.990898 10.725153 9.490148 8.430822 29 C 10.839175 11.846395 11.706892 10.527270 9.387417 30 C 10.316658 11.422778 11.445321 10.360640 9.133111 31 C 8.963128 10.092017 10.174029 9.140598 7.882430 32 H 7.931275 8.369769 8.092864 7.334882 6.839168 33 H 9.088242 10.046334 10.106808 9.216429 8.167956 34 H 5.105331 5.995990 5.839455 4.726922 3.539278 35 H 6.797057 8.065467 8.393867 7.543035 6.170822 36 H 2.929227 4.246290 5.260325 5.271262 4.275217 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263972 9.056677 8.681814 7.414847 6.433369 42 H 11.915892 12.912375 12.744492 11.544444 10.426041 43 H 11.040899 12.199102 12.305220 11.267219 10.007202 44 H 7.076929 8.229142 8.540075 7.772025 6.543518 45 H 5.409960 6.503164 6.798040 6.086283 4.904923 46 H 6.455318 7.445008 7.325333 6.172290 4.940640 47 H 6.782545 7.941407 8.097190 7.135611 5.821574 48 H 7.837349 8.942421 8.944953 7.838018 6.554879 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374712 2.713581 2.389442 1.382162 32 H 5.626643 5.613886 6.430981 7.190909 7.201823 33 H 3.165181 3.687965 4.092618 4.082436 3.605933 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762625 4.037352 4.989102 5.046187 4.094157 36 H 7.308994 8.318970 9.601096 10.029730 9.215616 37 H 8.331619 9.142687 10.508551 11.151172 10.504500 38 H 10.046260 10.630527 12.013694 12.839157 12.369056 39 H 8.149352 8.192197 9.477653 10.607352 10.582098 40 H 5.905084 6.139535 7.478515 8.484805 8.322940 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739795 3.987828 4.920181 4.975282 4.040013 45 H 3.460993 4.488566 5.708035 6.129144 5.423378 46 H 3.319646 3.649084 4.727908 5.433661 5.217473 47 H 4.007903 4.724303 5.633941 5.957156 5.405167 48 H 2.671985 3.194755 3.927420 4.236653 3.850510 31 32 33 34 35 31 C 0.000000 32 H 6.467271 0.000000 33 H 3.108952 4.161364 0.000000 34 H 4.434619 5.022915 4.980539 0.000000 35 H 2.827857 7.126656 4.780460 3.484033 0.000000 36 H 7.860840 8.794895 8.574632 5.230832 5.211450 37 H 9.129069 8.392409 9.261793 5.633128 6.806458 38 H 11.022874 9.122460 10.880943 7.018202 8.931574 39 H 9.437855 7.381417 9.492985 5.012909 8.081817 40 H 7.130821 6.478610 7.590211 2.756934 5.632911 41 H 3.363411 5.279536 4.250971 3.182695 4.521243 42 H 3.383811 7.969338 4.846785 6.933346 6.052369 43 H 2.132492 7.987639 4.103463 6.554138 4.562655 44 H 2.799888 5.158748 2.678225 3.644679 2.561450 45 H 4.098893 4.602181 3.784176 2.559230 3.028731 46 H 4.242275 7.414808 6.258638 2.653986 3.060111 47 H 4.428917 8.595975 6.840325 3.882238 2.514207 48 H 3.069602 7.888028 5.750202 3.754952 2.473951 36 37 38 39 40 36 H 0.000000 37 H 2.316985 0.000000 38 H 4.708599 2.455996 0.000000 39 H 6.282680 4.951682 4.298159 0.000000 40 H 4.744357 4.292281 4.950941 2.470237 0.000000 41 H 8.221588 8.815403 10.100085 7.352245 5.457147 42 H 11.090999 12.233429 13.910325 11.583522 9.503175 43 H 9.723064 11.144923 13.113506 11.541514 9.239415 44 H 6.056397 7.087499 9.033008 8.286880 6.107787 45 H 4.864518 5.513171 7.319021 6.656150 4.598670 46 H 5.799086 6.885519 8.468988 6.399552 4.061868 47 H 5.351734 6.962984 8.869536 7.555300 5.164338 48 H 6.691928 8.110879 9.929653 8.105673 5.719883 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478590 5.974384 4.513721 0.000000 45 H 4.571400 7.186901 6.069416 1.770147 0.000000 46 H 3.490849 6.387394 6.050846 4.763311 4.411461 47 H 4.893556 6.870283 5.983379 4.909283 4.829054 48 H 3.557915 5.131728 4.545112 4.417893 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299190 0.0724516 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4534358547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= -0.000005 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3273. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1283 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3273. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2414 2236. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 -0.000000080 0.000000650 0.000000251 2 9 0.000000338 0.000001130 0.000000667 3 9 -0.000000360 0.000000406 -0.000000075 4 8 -0.000000151 -0.000000016 -0.000000156 5 7 0.000000719 -0.000000211 0.000000437 6 7 0.000000712 -0.000000620 0.000000217 7 7 0.000001085 -0.000000562 0.000000370 8 7 -0.000000219 0.000000103 -0.000000081 9 7 -0.000000485 -0.000002072 -0.000001122 10 6 0.000000869 -0.000000714 0.000000323 11 6 0.000000766 -0.000000060 0.000000564 12 6 0.000000558 0.000000301 0.000000376 13 6 0.000000061 0.000000215 0.000000218 14 6 -0.000000124 0.000000730 0.000000127 15 6 -0.000000675 0.000000814 -0.000000097 16 6 -0.000000078 0.000000404 0.000000110 17 6 -0.000000041 0.000000206 0.000000048 18 6 -0.000000181 -0.000000094 -0.000000100 19 6 -0.000000364 -0.000001801 -0.000000912 20 6 -0.000000263 -0.000000500 -0.000000376 21 6 -0.000000107 -0.000000719 -0.000000330 22 6 -0.000000272 -0.000001065 -0.000000505 23 6 -0.000000345 -0.000001327 -0.000000752 24 6 -0.000000488 -0.000001120 -0.000000856 25 6 -0.000000418 -0.000000725 -0.000000562 26 6 0.000000059 0.000000563 0.000000180 27 6 -0.000000190 0.000000368 0.000000065 28 6 -0.000000195 0.000000592 0.000000084 29 6 -0.000000014 0.000000959 0.000000367 30 6 0.000000145 0.000001143 0.000000552 31 6 0.000000197 0.000000895 0.000000412 32 1 0.000000984 -0.000001138 0.000000199 33 1 0.000000939 0.000000220 0.000000681 34 1 -0.000000190 -0.000000126 -0.000000153 35 1 0.000000012 0.000000950 0.000000348 36 1 -0.000000061 0.000000227 0.000000060 37 1 0.000000058 -0.000000535 -0.000000154 38 1 -0.000000068 -0.000001246 -0.000000510 39 1 -0.000000609 -0.000001326 -0.000000931 40 1 -0.000000504 -0.000000611 -0.000000561 41 1 -0.000000303 0.000000091 -0.000000140 42 1 -0.000000041 0.000001103 0.000000395 43 1 0.000000275 0.000001431 0.000000738 44 1 0.000000642 0.000000435 0.000000602 45 1 0.000000482 0.000000040 0.000000328 46 1 -0.000000721 0.000000562 -0.000000245 47 1 -0.000000725 0.000001038 -0.000000081 48 1 -0.000000632 0.000001011 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000049 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 98 176 DE= -6.82D-12 DEPred=-1.29D-11 R= 5.27D-01 Trust test= 5.27D-01 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00291 0.00368 0.00455 0.00566 0.00753 Eigenvalues --- 0.00897 0.01097 0.01339 0.01659 0.01685 Eigenvalues --- 0.01848 0.01979 0.02125 0.02140 0.02169 Eigenvalues --- 0.02179 0.02194 0.02223 0.02233 0.02238 Eigenvalues --- 0.02245 0.02256 0.02265 0.02278 0.02288 Eigenvalues --- 0.02299 0.02314 0.02336 0.02410 0.02525 Eigenvalues --- 0.02571 0.03097 0.03326 0.03596 0.04426 Eigenvalues --- 0.04832 0.05191 0.05318 0.05535 0.05588 Eigenvalues --- 0.05779 0.06005 0.06740 0.07091 0.07494 Eigenvalues --- 0.08478 0.08541 0.08875 0.09842 0.12974 Eigenvalues --- 0.15136 0.15746 0.15961 0.15968 0.15987 Eigenvalues --- 0.16001 0.16001 0.16004 0.16007 0.16020 Eigenvalues --- 0.16040 0.16141 0.16733 0.17479 0.18330 Eigenvalues --- 0.19599 0.19798 0.21885 0.22017 0.22453 Eigenvalues --- 0.22775 0.23095 0.23358 0.23699 0.23988 Eigenvalues --- 0.24158 0.24631 0.24968 0.25009 0.25059 Eigenvalues --- 0.25324 0.25745 0.25835 0.26543 0.27167 Eigenvalues --- 0.28724 0.29488 0.30144 0.30475 0.32771 Eigenvalues --- 0.33097 0.33824 0.34343 0.34636 0.34723 Eigenvalues --- 0.34841 0.35047 0.35189 0.35274 0.35527 Eigenvalues --- 0.35545 0.35585 0.35603 0.35729 0.35760 Eigenvalues --- 0.35987 0.36079 0.36215 0.36487 0.37367 Eigenvalues --- 0.38908 0.40936 0.42152 0.42762 0.43456 Eigenvalues --- 0.43733 0.44432 0.46012 0.46148 0.46771 Eigenvalues --- 0.47316 0.47386 0.47738 0.47874 0.48445 Eigenvalues --- 0.48781 0.48971 0.51935 0.52185 0.52277 Eigenvalues --- 0.52977 0.54081 0.55876 0.59902 0.63266 Eigenvalues --- 0.67033 0.74931 1.31208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-5.73050021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.90929997D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 -0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 0.00000 -0.00000 -0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 0.00000 -0.00000 -0.00000 2.70982 R33 2.64393 0.00000 0.00000 0.00000 0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86281 -0.00000 0.00000 -0.00000 -0.00000 1.86281 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11318 0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 -0.00000 0.00000 -0.00000 -0.00000 2.25997 A6 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 0.00000 0.00000 0.00000 0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 -0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 0.00000 0.00000 0.00000 1.91525 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86985 0.00000 0.00000 -0.00000 -0.00000 1.86985 A24 1.91186 0.00000 0.00000 -0.00000 -0.00000 1.91186 A25 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A26 1.92793 -0.00000 0.00000 -0.00000 -0.00000 1.92793 A27 1.94766 -0.00000 0.00000 0.00000 0.00000 1.94766 A28 1.93272 0.00000 0.00000 0.00000 0.00000 1.93272 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90145 0.00000 0.00000 0.00000 0.00000 1.90145 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89019 A33 1.92382 -0.00000 0.00000 -0.00000 -0.00000 1.92382 A34 1.92587 0.00000 0.00000 0.00000 0.00000 1.92587 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A37 1.89557 0.00000 0.00000 0.00000 0.00000 1.89557 A38 1.88809 -0.00000 0.00000 0.00000 0.00000 1.88809 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98330 A40 2.14199 -0.00000 0.00000 -0.00000 -0.00000 2.14199 A41 2.15752 0.00000 0.00000 0.00000 0.00000 2.15752 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10941 -0.00000 0.00000 -0.00000 -0.00000 2.10941 A44 2.24536 0.00000 0.00000 0.00000 0.00000 2.24536 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08638 A47 2.20649 -0.00000 0.00000 0.00000 0.00000 2.20649 A48 2.11244 -0.00000 0.00000 -0.00000 -0.00000 2.11244 A49 2.09402 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07672 0.00000 0.00000 -0.00000 -0.00000 2.07672 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09802 0.00000 0.00000 0.00000 0.00000 2.09802 A53 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08948 -0.00000 0.00000 -0.00000 -0.00000 2.08948 A55 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A56 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A59 2.09558 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2.12217 A78 2.07931 -0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A80 2.08142 -0.00000 0.00000 -0.00000 -0.00000 2.08142 A81 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A82 2.05365 -0.00000 0.00000 -0.00000 -0.00000 2.05365 A83 2.15154 0.00000 0.00000 0.00000 0.00000 2.15154 A84 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 D1 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D2 3.11345 -0.00000 0.00000 -0.00000 -0.00000 3.11345 D3 0.00683 0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11453 0.00000 0.00000 -0.00000 -0.00000 -3.11453 D5 1.27072 0.00000 0.00000 -0.00001 -0.00001 1.27071 D6 -0.83676 -0.00000 0.00000 -0.00001 -0.00001 -0.83676 D7 -2.93556 0.00000 0.00000 -0.00001 -0.00001 -2.93557 D8 0.00095 -0.00000 0.00000 0.00000 0.00000 0.00095 D9 3.11821 -0.00000 0.00000 -0.00000 -0.00000 3.11820 D10 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D11 -3.13406 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-0.00000 0.00061 D121 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.355618D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978064 7.926386 6.673579 2 9 0 -1.989412 10.819176 2.821715 3 9 0 2.367561 9.376277 -0.054899 4 8 0 1.084478 8.418435 4.469830 5 7 0 1.125883 11.197398 5.089309 6 7 0 2.143107 10.918395 5.935864 7 7 0 2.702451 12.622679 4.566927 8 7 0 -0.492325 7.381535 6.489978 9 7 0 3.769282 4.254767 11.990191 10 6 0 3.060301 11.796343 5.583940 11 6 0 1.480570 12.212774 4.284068 12 6 0 -0.101826 10.427943 5.115861 13 6 0 -0.055094 9.191357 4.179645 14 6 0 -1.351176 8.339223 4.373844 15 6 0 -1.368892 7.117877 3.443956 16 6 0 -1.478317 7.879550 5.803317 17 6 0 -2.193853 7.228666 8.034127 18 6 0 -0.874527 7.012757 7.765484 19 6 0 2.985390 4.722578 11.278684 20 6 0 0.121028 6.429870 8.682280 21 6 0 -0.114501 6.371343 10.060180 22 6 0 0.818178 5.810043 10.914167 23 6 0 2.013897 5.301924 10.397295 24 6 0 2.264465 5.362025 9.023832 25 6 0 1.322536 5.922500 8.178022 26 6 0 0.069752 9.649394 2.729936 27 6 0 1.178915 9.295015 1.966148 28 6 0 1.283329 9.734472 0.658316 29 6 0 0.320487 10.524941 0.057868 30 6 0 -0.791308 10.885728 0.808381 31 6 0 -0.893042 10.445747 2.114688 32 1 0 4.018752 11.847692 6.081354 33 1 0 0.825739 12.618003 3.526312 34 1 0 0.912953 7.973625 5.322933 35 1 0 -2.207705 8.974707 4.140640 36 1 0 -2.744121 7.002866 8.934732 37 1 0 -1.027624 6.782063 10.475274 38 1 0 0.628812 5.770776 11.980410 39 1 0 3.191780 4.967904 8.624703 40 1 0 1.511342 5.963741 7.112584 41 1 0 1.953971 8.677612 2.398854 42 1 0 0.440831 10.847487 -0.969071 43 1 0 -1.579812 11.502668 0.394576 44 1 0 -0.929706 11.081083 4.841292 45 1 0 -0.240081 10.104666 6.146837 46 1 0 -0.486717 6.499201 3.616859 47 1 0 -2.259833 6.513984 3.627442 48 1 0 -1.377212 7.427814 2.397702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917573 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647889 4.234222 4.799681 0.000000 5 N 5.481953 3.871705 5.596528 2.847473 0.000000 6 N 5.976850 5.175469 6.190133 3.085409 1.352495 7 N 7.665598 5.320899 5.657963 4.505877 2.188579 8 N 2.551367 5.245455 7.415750 2.764501 4.375074 9 N 9.342046 12.661554 13.163543 9.005561 10.139519 10 C 7.254359 5.838180 6.175202 4.068830 2.084555 11 C 6.630408 4.015143 5.259192 3.819477 1.343580 12 C 4.117890 2.996522 5.825859 2.421321 1.449150 13 C 4.045196 2.869731 4.882091 1.407210 2.499279 14 C 2.847101 2.994431 5.875223 2.438831 3.849269 15 C 3.697781 3.804187 5.594947 2.960218 5.057032 16 C 1.734587 4.218124 7.165868 2.938792 4.277824 17 C 1.718397 6.332676 9.531582 4.986704 5.953438 18 C 2.540047 6.338189 8.789525 4.083499 5.354883 19 C 8.187440 11.551515 12.267385 7.977050 9.148193 20 C 3.984823 7.620117 9.490338 4.756823 6.053800 21 C 4.699704 8.700223 10.839977 6.072903 7.038389 22 C 6.072310 9.922789 11.637827 6.957305 7.940229 23 C 6.758220 10.190974 11.223804 6.761013 7.982474 24 C 6.291562 9.292051 9.927145 5.610075 7.129405 25 C 4.977356 7.977246 8.988973 4.476276 6.115829 26 C 5.273543 2.370014 3.620750 2.360542 3.013033 27 C 6.427560 3.618475 2.346085 2.654380 3.657322 28 C 7.590260 4.070346 1.346305 4.037219 4.668901 29 C 7.835851 3.614009 2.350033 4.948380 5.139675 30 C 6.923883 2.343800 3.605848 4.797116 4.700969 31 C 5.610525 1.356969 4.059852 3.683378 3.672793 32 H 8.042562 6.912390 6.818205 4.792366 3.126616 33 H 6.810688 3.414280 5.070608 4.312023 2.133346 34 H 4.119040 4.772523 5.744945 0.977272 3.239233 35 H 2.847492 2.277999 6.220681 3.355037 4.117418 36 H 2.453657 7.245881 10.610177 6.049575 6.881737 37 H 4.423413 8.706336 11.364057 6.572979 7.289815 38 H 6.768948 10.780683 12.683515 7.976624 8.785361 39 H 7.115229 9.734311 9.769779 5.797401 7.454766 40 H 4.919296 7.364922 7.984443 3.632063 5.624356 41 H 6.569823 4.507258 2.584588 2.261002 3.778042 42 H 8.867456 4.502992 2.590840 5.991345 6.107021 43 H 7.360080 2.554592 4.506142 5.763561 5.427200 44 H 4.183917 2.295705 6.144185 3.359258 2.073761 45 H 3.538208 3.824541 6.766969 2.722165 2.044085 46 H 4.193710 4.642470 5.468663 2.622913 5.180892 47 H 3.433611 4.388280 6.570018 3.939666 5.961082 48 H 4.592867 3.472162 4.882119 3.366744 5.264978 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445438 6.432286 0.000000 9 N 9.148948 11.236767 7.628257 0.000000 10 C 1.317531 1.358383 5.738692 9.920588 0.000000 11 C 2.200636 1.319478 5.665618 11.311605 2.087733 12 C 2.439810 3.603077 3.364712 10.017484 3.477164 13 C 3.301371 4.419051 2.967198 10.000020 4.296939 14 C 4.615414 5.900607 2.476452 10.045427 5.733859 15 C 5.743490 6.938281 3.180587 10.374794 6.788617 16 C 4.729361 6.442418 1.300655 8.885592 5.999037 17 C 6.068445 8.067877 2.302816 7.749419 7.380597 18 C 5.263804 7.382192 1.381663 6.857085 6.566940 19 C 8.224557 10.370118 6.488163 1.157399 9.081513 20 C 5.637239 7.870881 2.467399 5.383595 6.858430 21 C 6.540831 8.785799 3.729556 4.825826 7.716652 22 C 7.254943 9.499997 4.874469 3.505100 8.323113 23 C 7.173967 9.384069 5.086556 2.591376 8.151124 24 C 6.357950 8.530706 4.254260 3.505678 7.339391 25 C 5.537109 7.735410 2.876108 4.827062 6.652151 26 C 4.023324 4.375621 4.426853 11.337585 4.658123 27 C 4.395870 4.489828 5.188399 11.515013 4.783793 28 C 5.476623 5.062893 6.534336 12.830375 5.627674 29 C 6.166651 5.514152 7.205116 13.913648 6.297660 30 C 5.907871 5.417565 6.682014 13.776846 6.202425 31 C 4.903365 4.866218 5.356597 12.553527 5.430354 32 H 2.098286 2.150987 6.361081 9.624401 1.081058 33 H 3.229561 2.145914 6.159643 12.257463 3.146780 34 H 3.249713 5.038606 1.920252 8.151125 4.392312 35 H 5.092182 6.131806 3.316642 10.936985 6.147896 36 H 6.943312 8.962431 3.345266 7.701447 8.239936 37 H 6.911514 9.106856 4.065526 5.629609 8.110443 38 H 8.082550 10.305740 5.830637 3.487252 9.117808 39 H 6.613465 8.677591 4.894414 3.488349 7.476036 40 H 5.131510 7.227764 2.532283 5.640029 6.225373 41 H 4.191339 4.563367 4.939784 10.716839 4.592954 42 H 7.112024 6.238068 8.277742 14.915931 7.120667 43 H 6.701296 6.082821 7.437761 14.683431 6.967525 44 H 3.265996 3.955294 4.073834 10.944671 4.121077 45 H 2.527103 4.182702 2.756232 9.189183 3.751152 46 H 5.641191 6.969247 3.005554 9.657313 6.671616 47 H 6.641802 7.926100 3.474312 10.554139 7.748228 48 H 6.090599 6.952396 4.187110 11.338892 6.994832 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390890 1.551717 0.000000 14 C 4.799088 2.544447 1.563226 0.000000 15 C 5.897729 3.918833 2.562542 1.535152 0.000000 16 C 5.462597 2.976848 2.526403 1.506936 2.481673 17 C 7.239175 4.809181 4.825295 3.916773 4.665030 18 C 6.686323 4.391021 4.275045 3.672864 4.350983 19 C 10.358194 8.947765 8.922494 8.919796 9.277941 20 C 7.391523 5.362238 5.284937 4.937169 5.489376 21 C 8.368396 6.395503 6.522017 6.142991 6.775340 22 C 9.240776 7.469388 7.586150 7.340209 7.892892 23 C 9.242068 7.658061 7.620209 7.538624 7.942913 24 C 8.367355 6.821664 6.596233 6.599921 6.886168 25 C 7.399689 5.630688 5.345120 5.240330 5.575311 26 C 3.313104 2.515594 1.525464 2.537324 2.998015 27 C 3.738592 3.583924 2.536354 3.621035 3.662672 28 C 4.396245 4.719032 3.806062 4.763663 4.651950 29 C 4.696312 5.076520 4.348397 5.118542 5.091923 30 C 4.359230 4.386267 3.844259 4.417088 4.634281 31 C 3.669147 3.103769 2.557284 3.122678 3.614983 32 H 3.131436 4.463971 5.221957 6.637852 7.638961 33 H 1.080374 2.860665 3.597862 4.874959 5.922379 34 H 4.401343 2.663894 1.930568 2.482078 3.077283 35 H 4.910094 2.738188 2.163838 1.091726 2.153322 36 H 8.162098 5.770325 5.884829 4.952560 5.661546 37 H 8.608990 6.547737 6.810687 6.305307 7.047601 38 H 10.072661 8.327368 8.545176 8.269046 8.869980 39 H 8.617279 7.278176 6.938176 7.076302 7.229263 40 H 6.859436 5.149593 4.633936 4.619266 4.804852 41 H 4.034293 3.830416 2.733403 3.865111 3.816599 42 H 5.526350 6.123470 5.431204 6.168421 6.054741 43 H 4.999835 5.062609 4.689741 5.088638 5.345054 44 H 2.720414 1.089663 2.184900 2.813173 4.225214 45 H 3.297676 1.089281 2.176740 2.737668 4.183382 46 H 6.079499 4.222577 2.784013 2.169330 1.091277 47 H 6.848211 4.710781 3.511998 2.171238 1.091848 48 H 5.883973 4.244498 2.834325 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737623 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473568 4.226196 0.000000 21 C 4.717581 3.027144 2.500937 3.716518 1.399110 22 C 5.973067 4.402210 3.771734 2.451992 2.418992 23 C 6.320154 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933606 3.763194 2.452139 2.418940 25 C 4.161015 3.753901 2.487154 3.717392 1.398328 26 C 3.869694 6.254459 5.761966 10.288613 6.767449 27 C 4.877324 7.243323 6.561831 10.530615 7.377981 28 C 6.126864 8.530677 7.910494 11.866268 8.755304 29 C 6.576015 8.989329 8.553996 12.910300 9.549339 30 C 5.870134 8.219041 7.962921 12.723016 9.093147 31 C 4.531434 6.861594 6.611903 11.479361 7.764591 32 H 6.785368 7.984058 7.082166 8.879602 7.163091 33 H 5.739892 7.647436 7.230509 11.273913 8.085395 34 H 2.440858 4.190200 3.175596 7.094736 3.780944 35 H 2.120347 4.267093 4.331986 9.797985 5.703130 36 H 3.489498 1.079292 2.205135 6.597054 2.932770 37 H 4.820248 2.742034 2.723898 4.581619 2.158303 38 H 6.858819 5.066165 4.644152 2.672939 3.401457 39 H 6.184473 5.870679 4.631904 2.673275 3.401496 40 H 3.784516 4.022157 2.686836 4.590174 2.148067 41 H 4.899782 7.145641 6.290696 9.775352 6.920510 42 H 7.639176 10.054600 9.629526 13.928273 10.619142 43 H 6.510896 8.775356 8.659504 13.611558 9.864694 44 H 3.387666 5.160754 5.010511 9.858935 6.122991 45 H 2.569509 3.956067 3.547174 8.105949 4.479174 46 H 2.769338 4.791522 4.198241 8.597412 5.102220 47 H 2.685139 4.464750 4.392179 9.447910 5.588109 48 H 3.436932 5.698758 5.407222 10.257799 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398244 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031939 9.070964 9.025994 7.925366 6.718694 27 C 8.702536 9.609485 9.366226 8.152161 7.069785 28 C 10.082640 10.990905 10.725154 9.490141 8.430815 29 C 10.839181 11.846400 11.706890 10.527263 9.387410 30 C 10.316663 11.422781 11.445318 10.360631 9.133103 31 C 8.963133 10.092019 10.174025 9.140588 7.882422 32 H 7.931282 8.369765 8.092828 7.334820 6.839115 33 H 9.088248 10.046331 10.106786 9.216392 8.167923 34 H 5.105339 5.995996 5.839453 4.726911 3.539266 35 H 6.797056 8.065465 8.393866 7.543033 6.170820 36 H 2.929225 4.246288 5.260326 5.271265 4.275220 37 H 1.083876 2.131768 3.383451 3.867950 3.396980 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263980 9.056684 8.681815 7.414840 6.433361 42 H 11.915899 12.912380 12.744491 11.544437 10.426035 43 H 11.040903 12.199104 12.305216 11.267210 10.007194 44 H 7.076935 8.229142 8.540061 7.772001 6.543496 45 H 5.409966 6.503164 6.798025 6.086255 4.904895 46 H 6.455330 7.445025 7.325357 6.172320 4.940667 47 H 6.782545 7.941413 8.097207 7.135636 5.821598 48 H 7.837356 8.942432 8.944971 7.838041 6.554900 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626644 5.613889 6.430985 7.190912 7.201826 33 H 3.165181 3.687966 4.092620 4.082437 3.605935 34 H 3.200441 3.617293 4.999642 5.880573 5.636136 35 H 2.762625 4.037352 4.989103 5.046188 4.094159 36 H 7.309000 8.318974 9.601099 10.029734 9.215622 37 H 8.331632 9.142700 10.508563 11.151184 10.504511 38 H 10.046267 10.630536 12.013704 12.839165 12.369062 39 H 8.149336 8.192183 9.477641 10.607339 10.582085 40 H 5.905067 6.139519 7.478501 8.484792 8.322928 41 H 2.145753 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739794 3.987828 4.920180 4.975281 4.040011 45 H 3.460993 4.488567 5.708037 6.129144 5.423377 46 H 3.319639 3.649075 4.727898 5.433652 5.217465 47 H 4.007902 4.724301 5.633938 5.957155 5.405166 48 H 2.671984 3.194756 3.927419 4.236650 3.850506 31 32 33 34 35 31 C 0.000000 32 H 6.467273 0.000000 33 H 3.108953 4.161364 0.000000 34 H 4.434619 5.022906 4.980532 0.000000 35 H 2.827858 7.126653 4.780459 3.484033 0.000000 36 H 7.860848 8.794917 8.574653 5.230837 5.211451 37 H 9.129080 8.392440 9.261816 5.633141 6.806458 38 H 11.022879 9.122470 10.880950 7.018210 8.931573 39 H 9.437841 7.381327 9.492932 5.012893 8.081815 40 H 7.130807 6.478535 7.590165 2.756910 5.632910 41 H 3.363411 5.279539 4.250970 3.182696 4.521242 42 H 3.383811 7.969342 4.846787 6.933346 6.052371 43 H 2.132492 7.987641 4.103464 6.554138 4.562657 44 H 2.799887 5.158748 2.678223 3.644676 2.561448 45 H 4.098893 4.602183 3.784175 2.559227 3.028725 46 H 4.242268 7.414806 6.258632 2.653995 3.060110 47 H 4.428917 8.595974 6.840324 3.882243 2.514210 48 H 3.069598 7.888032 5.750201 3.754962 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316978 0.000000 38 H 4.708596 2.455995 0.000000 39 H 6.282683 4.951682 4.298160 0.000000 40 H 4.744362 4.292282 4.950942 2.470236 0.000000 41 H 8.221590 8.815417 10.100096 7.352231 5.457130 42 H 11.091003 12.233441 13.910333 11.583510 9.503163 43 H 9.723071 11.144932 13.113510 11.541500 9.239404 44 H 6.056419 7.087519 9.033014 8.286845 6.107755 45 H 4.864540 5.513193 7.319027 6.656111 4.598631 46 H 5.799080 6.885525 8.469002 6.399587 4.061903 47 H 5.351717 6.962975 8.869537 7.555333 5.164373 48 H 6.691919 8.110880 9.929662 8.105701 5.719910 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478590 5.974383 4.513719 0.000000 45 H 4.571402 7.186902 6.069415 1.770147 0.000000 46 H 3.490840 6.387385 6.050838 4.763309 4.411461 47 H 4.893553 6.870282 5.983379 4.909284 4.829053 48 H 3.557917 5.131725 4.545107 4.417892 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299188 0.0724518 0.0654870 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4534425570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000010 -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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2400. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2739 2596. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2400. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3043 2478. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 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 0.000000144 0.000000796 0.000000228 2 9 0.000000373 0.000001059 0.000000620 3 9 -0.000000350 0.000000434 -0.000000054 4 8 -0.000000175 -0.000000025 -0.000000021 5 7 0.000000644 -0.000000012 0.000000204 6 7 0.000000768 -0.000000473 0.000000371 7 7 0.000000851 -0.000000362 0.000000639 8 7 -0.000000134 -0.000000104 -0.000000127 9 7 -0.000000417 -0.000002168 -0.000001071 10 6 0.000000963 -0.000000991 0.000000208 11 6 0.000001186 -0.000000089 0.000000439 12 6 0.000000319 -0.000000143 0.000000392 13 6 0.000000152 0.000000543 0.000000011 14 6 -0.000000353 0.000000353 0.000000248 15 6 -0.000000436 0.000000914 -0.000000025 16 6 -0.000000355 0.000000612 -0.000000050 17 6 -0.000000203 0.000000329 0.000000001 18 6 -0.000000134 -0.000000048 -0.000000201 19 6 -0.000000667 -0.000001588 -0.000001162 20 6 -0.000000171 -0.000000525 -0.000000237 21 6 -0.000000073 -0.000000616 -0.000000355 22 6 0.000000201 -0.000001200 -0.000000606 23 6 -0.000000408 -0.000001335 -0.000000686 24 6 -0.000000505 -0.000001263 -0.000000497 25 6 -0.000000410 -0.000000834 -0.000000560 26 6 -0.000000111 0.000000546 0.000000319 27 6 -0.000000109 0.000000439 -0.000000017 28 6 -0.000000126 0.000000547 0.000000215 29 6 -0.000000088 0.000000966 0.000000331 30 6 0.000000179 0.000001112 0.000000466 31 6 0.000000164 0.000000952 0.000000642 32 1 0.000000964 -0.000001083 0.000000176 33 1 0.000000867 0.000000157 0.000000666 34 1 -0.000000121 -0.000000163 -0.000000155 35 1 -0.000000049 0.000000916 0.000000345 36 1 -0.000000008 0.000000249 0.000000068 37 1 0.000000051 -0.000000432 -0.000000176 38 1 -0.000000037 -0.000001178 -0.000000552 39 1 -0.000000726 -0.000001388 -0.000000930 40 1 -0.000000595 -0.000000627 -0.000000625 41 1 -0.000000251 0.000000101 -0.000000165 42 1 -0.000000060 0.000001104 0.000000400 43 1 0.000000282 0.000001397 0.000000707 44 1 0.000000629 0.000000501 0.000000545 45 1 0.000000567 0.000000059 0.000000390 46 1 -0.000000810 0.000000526 -0.000000303 47 1 -0.000000789 0.000001010 -0.000000081 48 1 -0.000000635 0.000001020 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002168 RMS 0.000000621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000667 RMS 0.000000129 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 98 177 DE= 8.19D-12 DEPred=-1.36D-11 R=-6.04D-01 Trust test=-6.04D-01 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00178 0.00320 0.00450 0.00528 0.00570 Eigenvalues --- 0.00893 0.01073 0.01340 0.01603 0.01677 Eigenvalues --- 0.01845 0.01979 0.02125 0.02140 0.02162 Eigenvalues --- 0.02178 0.02192 0.02222 0.02232 0.02238 Eigenvalues --- 0.02245 0.02257 0.02265 0.02277 0.02287 Eigenvalues --- 0.02300 0.02307 0.02320 0.02382 0.02524 Eigenvalues --- 0.02545 0.03119 0.03363 0.03595 0.04413 Eigenvalues --- 0.04825 0.05103 0.05331 0.05536 0.05584 Eigenvalues --- 0.05775 0.05981 0.06740 0.07091 0.07350 Eigenvalues --- 0.08478 0.08541 0.08940 0.09890 0.12977 Eigenvalues --- 0.15133 0.15747 0.15961 0.15973 0.15994 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16020 Eigenvalues --- 0.16039 0.16142 0.16732 0.17501 0.18450 Eigenvalues --- 0.19645 0.19772 0.21893 0.22017 0.22599 Eigenvalues --- 0.22645 0.23064 0.23336 0.23750 0.24017 Eigenvalues --- 0.24177 0.24628 0.24967 0.25009 0.25068 Eigenvalues --- 0.25325 0.25685 0.25834 0.26633 0.27291 Eigenvalues --- 0.28729 0.29482 0.30138 0.30469 0.32944 Eigenvalues --- 0.33103 0.33823 0.34366 0.34636 0.34726 Eigenvalues --- 0.34841 0.35050 0.35237 0.35279 0.35527 Eigenvalues --- 0.35546 0.35586 0.35603 0.35753 0.35762 Eigenvalues --- 0.35988 0.36081 0.36213 0.36506 0.37383 Eigenvalues --- 0.39086 0.40984 0.42275 0.42772 0.43472 Eigenvalues --- 0.43730 0.44448 0.46008 0.46150 0.46780 Eigenvalues --- 0.47326 0.47388 0.47733 0.47880 0.48452 Eigenvalues --- 0.48810 0.48971 0.51962 0.52208 0.52405 Eigenvalues --- 0.52998 0.54150 0.55943 0.59916 0.63331 Eigenvalues --- 0.67046 0.82185 1.31472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-4.46348837D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.27832 0.72168 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 -0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 -0.00000 -0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 -0.00000 -0.00000 -0.00000 -0.00000 2.56430 R4 2.54415 -0.00000 -0.00000 -0.00000 -0.00000 2.54415 R5 2.65924 0.00000 0.00000 -0.00000 0.00000 2.65924 R6 1.84678 0.00000 -0.00000 0.00000 -0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 0.00000 -0.00000 0.00000 -0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 -0.00000 -0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 0.00000 -0.00000 0.00000 -0.00000 2.18717 R16 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.888661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978057 7.926407 6.673586 2 9 0 -1.989415 10.819168 2.821710 3 9 0 2.367570 9.376283 -0.054893 4 8 0 1.084481 8.418441 4.469834 5 7 0 1.125874 11.197406 5.089307 6 7 0 2.143098 10.918410 5.935863 7 7 0 2.702435 12.622696 4.566925 8 7 0 -0.492323 7.381531 6.489977 9 7 0 3.769274 4.254740 11.990183 10 6 0 3.060288 11.796362 5.583940 11 6 0 1.480557 12.212784 4.284066 12 6 0 -0.101832 10.427945 5.115859 13 6 0 -0.055093 9.191359 4.179646 14 6 0 -1.351172 8.339219 4.373843 15 6 0 -1.368880 7.117870 3.443960 16 6 0 -1.478314 7.879552 5.803318 17 6 0 -2.193847 7.228686 8.034133 18 6 0 -0.874524 7.012763 7.765486 19 6 0 2.985385 4.722556 11.278678 20 6 0 0.121029 6.429869 8.682280 21 6 0 -0.114490 6.371359 10.060183 22 6 0 0.818187 5.810052 10.914167 23 6 0 2.013894 5.301910 10.397291 24 6 0 2.264452 5.361993 9.023825 25 6 0 1.322526 5.922476 8.178018 26 6 0 0.069753 9.649394 2.729937 27 6 0 1.178920 9.295018 1.966152 28 6 0 1.283336 9.734475 0.658319 29 6 0 0.320491 10.524938 0.057868 30 6 0 -0.791307 10.885722 0.808378 31 6 0 -0.893042 10.445742 2.114685 32 1 0 4.018739 11.847716 6.081354 33 1 0 0.825724 12.618008 3.526308 34 1 0 0.912955 7.973627 5.322935 35 1 0 -2.207704 8.974699 4.140635 36 1 0 -2.744113 7.002893 8.934742 37 1 0 -1.027603 6.782097 10.475280 38 1 0 0.628829 5.770798 11.980412 39 1 0 3.191757 4.967854 8.624693 40 1 0 1.511323 5.963704 7.112578 41 1 0 1.953978 8.677619 2.398860 42 1 0 0.440836 10.847483 -0.969071 43 1 0 -1.579813 11.502657 0.394570 44 1 0 -0.929714 11.081081 4.841289 45 1 0 -0.240084 10.104669 6.146836 46 1 0 -0.486705 6.499197 3.616869 47 1 0 -2.259821 6.513975 3.627443 48 1 0 -1.377196 7.427804 2.397705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917563 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647885 4.234222 4.799681 0.000000 5 N 5.481936 3.871703 5.596525 2.847474 0.000000 6 N 5.976834 5.175467 6.190130 3.085410 1.352495 7 N 7.665581 5.320897 5.657962 4.505880 2.188579 8 N 2.551367 5.245456 7.415750 2.764502 4.375082 9 N 9.342046 12.661560 13.163542 9.005563 10.139540 10 C 7.254343 5.838178 6.175198 4.068831 2.084555 11 C 6.630390 4.015141 5.259191 3.819480 1.343580 12 C 4.117873 2.996522 5.825858 2.421320 1.449150 13 C 4.045190 2.869730 4.882091 1.407210 2.499279 14 C 2.847101 2.994431 5.875224 2.438831 3.849270 15 C 3.697792 3.804190 5.594949 2.960217 5.057032 16 C 1.734587 4.218121 7.165868 2.938792 4.277822 17 C 1.718397 6.332670 9.531582 4.986700 5.953427 18 C 2.540047 6.338187 8.789524 4.083498 5.354883 19 C 8.187440 11.551520 12.267384 7.977052 9.148212 20 C 3.984823 7.620118 9.490337 4.756823 6.053807 21 C 4.699705 8.700221 10.839970 6.072897 7.038384 22 C 6.072310 9.922788 11.637821 6.957301 7.940230 23 C 6.758219 10.190978 11.223803 6.761014 7.982490 24 C 6.291561 9.292059 9.927149 5.610084 7.129435 25 C 4.977355 7.977253 8.988978 4.476285 6.115856 26 C 5.273538 2.370014 3.620750 2.360542 3.013032 27 C 6.427557 3.618475 2.346085 2.654380 3.657320 28 C 7.590258 4.070346 1.346305 4.037219 4.668899 29 C 7.835848 3.614009 2.350033 4.948380 5.139673 30 C 6.923878 2.343800 3.605848 4.797115 4.700966 31 C 5.610518 1.356969 4.059853 3.683378 3.672791 32 H 8.042547 6.912388 6.818201 4.792368 3.126616 33 H 6.810670 3.414278 5.070609 4.312025 2.133346 34 H 4.119036 4.772523 5.744944 0.977272 3.239239 35 H 2.847490 2.277999 6.220680 3.355037 4.117420 36 H 2.453657 7.245873 10.610176 6.049571 6.881723 37 H 4.423414 8.706328 11.364046 6.572967 7.289796 38 H 6.768949 10.780680 12.683506 7.976616 8.785355 39 H 7.115227 9.734322 9.769788 5.797415 7.454808 40 H 4.919293 7.364933 7.984453 3.632082 5.624396 41 H 6.569823 4.507258 2.584588 2.261003 3.778041 42 H 8.867453 4.502992 2.590841 5.991345 6.107018 43 H 7.360075 2.554592 4.506142 5.763561 5.427198 44 H 4.183896 2.295706 6.144186 3.359258 2.073761 45 H 3.538190 3.824543 6.766967 2.722163 2.044084 46 H 4.193719 4.642473 5.468669 2.622913 5.180893 47 H 3.433629 4.388281 6.570019 3.939666 5.961082 48 H 4.592877 3.472166 4.882119 3.366740 5.264976 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445447 6.432294 0.000000 9 N 9.148974 11.236796 7.628257 0.000000 10 C 1.317531 1.358383 5.738700 9.920618 0.000000 11 C 2.200636 1.319478 5.665625 11.311628 2.087734 12 C 2.439810 3.603078 3.364717 10.017497 3.477164 13 C 3.301371 4.419052 2.967200 10.000024 4.296939 14 C 4.615415 5.900609 2.476451 10.045425 5.733860 15 C 5.743490 6.938282 3.180580 10.374780 6.788617 16 C 4.729360 6.442417 1.300655 8.885592 5.999036 17 C 6.068434 8.067865 2.302816 7.749419 7.380586 18 C 5.263805 7.382193 1.381663 6.857085 6.566941 19 C 8.224581 10.370144 6.488163 1.157399 9.081541 20 C 5.637249 7.870890 2.467399 5.383595 6.858440 21 C 6.540825 8.785793 3.729555 4.825826 7.716646 22 C 7.254945 9.499999 4.874469 3.505099 8.323115 23 C 7.173988 9.384090 5.086556 2.591376 8.151147 24 C 6.357987 8.530744 4.254260 3.505678 7.339432 25 C 5.537143 7.735443 2.876108 4.827062 6.652187 26 C 4.023323 4.375621 4.426854 11.337588 4.658122 27 C 4.395867 4.489828 5.188399 11.515014 4.783791 28 C 5.476620 5.062891 6.534336 12.830375 5.627671 29 C 6.166648 5.514150 7.205116 13.913649 6.297657 30 C 5.907868 5.417563 6.682014 13.776849 6.202422 31 C 4.903363 4.866217 5.356598 12.553531 5.430352 32 H 2.098287 2.150987 6.361090 9.624436 1.081058 33 H 3.229561 2.145914 6.159649 12.257484 3.146780 34 H 3.249720 5.038613 1.920253 8.151127 4.392318 35 H 5.092184 6.131808 3.316643 10.936987 6.147898 36 H 6.943297 8.962415 3.345266 7.701447 8.239920 37 H 6.911493 9.106834 4.065524 5.629609 8.110420 38 H 8.082542 10.305733 5.830636 3.487252 9.117799 39 H 6.613517 8.677645 4.894415 3.488349 7.476094 40 H 5.131560 7.227811 2.532284 5.640030 6.225425 41 H 4.191337 4.563368 4.939785 10.716839 4.592953 42 H 7.112021 6.238066 8.277742 14.915932 7.120664 43 H 6.701294 6.082818 7.437762 14.683435 6.967522 44 H 3.265996 3.955295 4.073837 10.944684 4.121077 45 H 2.527101 4.182701 2.756239 9.189196 3.751151 46 H 5.641192 6.969251 3.005544 9.657294 6.671618 47 H 6.641803 7.926101 3.474306 10.554124 7.748229 48 H 6.090596 6.952395 4.187103 11.338877 6.994830 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390890 1.551717 0.000000 14 C 4.799089 2.544448 1.563226 0.000000 15 C 5.897730 3.918833 2.562542 1.535152 0.000000 16 C 5.462595 2.976845 2.526402 1.506936 2.481674 17 C 7.239164 4.809169 4.825291 3.916773 4.665034 18 C 6.686323 4.391018 4.275044 3.672863 4.350980 19 C 10.358215 8.947777 8.922498 8.919794 9.277929 20 C 7.391530 5.362242 5.284938 4.937168 5.489369 21 C 8.368390 6.395497 6.522013 6.142989 6.775336 22 C 9.240777 7.469387 7.586148 7.340207 7.892886 23 C 9.242086 7.658071 7.620212 7.538623 7.942901 24 C 8.367386 6.821683 6.596242 6.599920 6.886153 25 C 7.399717 5.630707 5.345129 5.240329 5.575297 26 C 3.313103 2.515593 1.525463 2.537325 2.998017 27 C 3.738592 3.583923 2.536354 3.621036 3.662673 28 C 4.396243 4.719031 3.806062 4.763664 4.651952 29 C 4.696310 5.076519 4.348396 5.118542 5.091925 30 C 4.359228 4.386266 3.844258 4.417088 4.634284 31 C 3.669145 3.103768 2.557283 3.122678 3.614986 32 H 3.131435 4.463971 5.221957 6.637853 7.638961 33 H 1.080374 2.860666 3.597863 4.874959 5.922380 34 H 4.401349 2.663897 1.930569 2.482077 3.077278 35 H 4.910095 2.738190 2.163838 1.091726 2.153322 36 H 8.162082 5.770311 5.884824 4.952560 5.661552 37 H 8.608970 6.547721 6.810678 6.305304 7.047601 38 H 10.072655 8.327362 8.545171 8.269043 8.869975 39 H 8.617324 7.278203 6.938190 7.076301 7.229245 40 H 6.859477 5.149621 4.633951 4.619266 4.804833 41 H 4.034294 3.830415 2.733403 3.865112 3.816599 42 H 5.526348 6.123470 5.431204 6.168421 6.054744 43 H 4.999832 5.062609 4.689741 5.088638 5.345057 44 H 2.720415 1.089663 2.184899 2.813172 4.225214 45 H 3.297676 1.089281 2.176740 2.737669 4.183382 46 H 6.079502 4.222577 2.784015 2.169331 1.091277 47 H 6.848212 4.710781 3.511999 2.171237 1.091848 48 H 5.883973 4.244497 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933605 3.763194 2.452139 2.418940 25 C 4.161015 3.753899 2.487154 3.717392 1.398328 26 C 3.869693 6.254456 5.761965 10.288616 6.767449 27 C 4.877323 7.243320 6.561829 10.530616 7.377981 28 C 6.126864 8.530675 7.910493 11.866269 8.755303 29 C 6.576014 8.989326 8.553994 12.910301 9.549339 30 C 5.870133 8.219037 7.962920 12.723018 9.093147 31 C 4.531433 6.861589 6.611901 11.479365 7.764592 32 H 6.785368 7.984047 7.082168 8.879634 7.163102 33 H 5.739889 7.647424 7.230508 11.273932 8.085401 34 H 2.440857 4.190197 3.175594 7.094738 3.780944 35 H 2.120347 4.267093 4.331986 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820247 2.742036 2.723899 4.581619 2.158303 38 H 6.858818 5.066167 4.644152 2.672938 3.401457 39 H 6.184473 5.870677 4.631904 2.673275 3.401496 40 H 3.784516 4.022154 2.686835 4.590174 2.148067 41 H 4.899783 7.145639 6.290695 9.775352 6.920510 42 H 7.639175 10.054598 9.629524 13.928274 10.619142 43 H 6.510895 8.775352 8.659503 13.611562 9.864694 44 H 3.387661 5.160740 5.010507 9.858946 6.122993 45 H 2.569507 3.956054 3.547172 8.105961 4.479179 46 H 2.769337 4.791525 4.198235 8.597394 5.102210 47 H 2.685141 4.464760 4.392179 9.447897 5.588103 48 H 3.436932 5.698762 5.407218 10.257785 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031934 9.070961 9.025996 7.925373 6.718701 27 C 8.702531 9.609480 9.366227 8.152167 7.069791 28 C 10.082634 10.990900 10.725153 9.490147 8.430821 29 C 10.839176 11.846396 11.706891 10.527268 9.387415 30 C 10.316659 11.422779 11.445320 10.360638 9.133109 31 C 8.963129 10.092017 10.174027 9.140595 7.882428 32 H 7.931277 8.369767 8.092855 7.334866 6.839155 33 H 9.088242 10.046332 10.106802 9.216419 8.167947 34 H 5.105333 5.995992 5.839454 4.726919 3.539275 35 H 6.797056 8.065466 8.393867 7.543034 6.170822 36 H 2.929227 4.246290 5.260325 5.271263 4.275217 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263974 9.056678 8.681814 7.414846 6.433367 42 H 11.915894 12.912376 12.744492 11.544443 10.426040 43 H 11.040900 12.199102 12.305219 11.267217 10.007200 44 H 7.076929 8.229140 8.540070 7.772018 6.543512 45 H 5.409960 6.503163 6.798035 6.086275 4.904915 46 H 6.455323 7.445014 7.325340 6.172299 4.940648 47 H 6.782546 7.941410 8.097195 7.135618 5.821581 48 H 7.837351 8.942425 8.944959 7.838026 6.554885 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626642 5.613887 6.430982 7.190909 7.201823 33 H 3.165181 3.687967 4.092620 4.082436 3.605933 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762625 4.037351 4.989102 5.046187 4.094158 36 H 7.308996 8.318971 9.601097 10.029731 9.215618 37 H 8.331622 9.142690 10.508554 11.151175 10.504502 38 H 10.046261 10.630529 12.013697 12.839158 12.369057 39 H 8.149348 8.192194 9.477651 10.607349 10.582095 40 H 5.905080 6.139531 7.478512 8.484802 8.322938 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739795 3.987829 4.920181 4.975282 4.040012 45 H 3.460993 4.488566 5.708036 6.129144 5.423378 46 H 3.319643 3.649081 4.727904 5.433658 5.217471 47 H 4.007903 4.724302 5.633940 5.957155 5.405167 48 H 2.671984 3.194755 3.927419 4.236652 3.850509 31 32 33 34 35 31 C 0.000000 32 H 6.467270 0.000000 33 H 3.108951 4.161364 0.000000 34 H 4.434619 5.022913 4.980537 0.000000 35 H 2.827857 7.126655 4.780459 3.484033 0.000000 36 H 7.860843 8.794902 8.574638 5.230834 5.211450 37 H 9.129071 8.392416 9.261797 5.633131 6.806458 38 H 11.022874 9.122462 10.880943 7.018204 8.931573 39 H 9.437852 7.381394 9.492971 5.012905 8.081817 40 H 7.130818 6.478592 7.590200 2.756929 5.632912 41 H 3.363411 5.279538 4.250972 3.182695 4.521242 42 H 3.383811 7.969338 4.846786 6.933346 6.052370 43 H 2.132492 7.987638 4.103462 6.554138 4.562656 44 H 2.799888 5.158748 2.678224 3.644678 2.561449 45 H 4.098893 4.602181 3.784175 2.559229 3.028730 46 H 4.242273 7.414807 6.258636 2.653989 3.060111 47 H 4.428918 8.595975 6.840324 3.882239 2.514208 48 H 3.069601 7.888029 5.750202 3.754955 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316984 0.000000 38 H 4.708599 2.455996 0.000000 39 H 6.282680 4.951682 4.298159 0.000000 40 H 4.744358 4.292282 4.950941 2.470237 0.000000 41 H 8.221589 8.815407 10.100088 7.352242 5.457143 42 H 11.091000 12.233432 13.910327 11.583519 9.503172 43 H 9.723066 11.144925 13.113506 11.541511 9.239413 44 H 6.056403 7.087503 9.033008 8.286870 6.107778 45 H 4.864524 5.513175 7.319020 6.656139 4.598660 46 H 5.799085 6.885522 8.468993 6.399563 4.061878 47 H 5.351729 6.962982 8.869538 7.555309 5.164348 48 H 6.691925 8.110880 9.929656 8.105681 5.719891 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478591 5.974384 4.513720 0.000000 45 H 4.571401 7.186902 6.069416 1.770147 0.000000 46 H 3.490845 6.387391 6.050844 4.763310 4.411461 47 H 4.893554 6.870282 5.983380 4.909283 4.829054 48 H 3.557915 5.131727 4.545111 4.417893 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299189 0.0724517 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4534439064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2251 199. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000081 0.000000700 0.000000267 2 9 0.000000348 0.000001103 0.000000652 3 9 -0.000000350 0.000000415 -0.000000066 4 8 -0.000000129 -0.000000011 -0.000000104 5 7 0.000000697 -0.000000189 0.000000456 6 7 0.000000633 -0.000000563 0.000000133 7 7 0.000001103 -0.000000447 0.000000493 8 7 -0.000000214 0.000000040 -0.000000087 9 7 -0.000000467 -0.000002104 -0.000001113 10 6 0.000000928 -0.000000760 0.000000292 11 6 0.000000835 -0.000000210 0.000000546 12 6 0.000000564 0.000000255 0.000000383 13 6 0.000000054 0.000000298 0.000000173 14 6 -0.000000179 0.000000672 0.000000118 15 6 -0.000000615 0.000000821 -0.000000065 16 6 -0.000000084 0.000000397 0.000000118 17 6 -0.000000080 0.000000237 0.000000052 18 6 -0.000000147 -0.000000053 -0.000000209 19 6 -0.000000446 -0.000001737 -0.000000973 20 6 -0.000000244 -0.000000508 -0.000000337 21 6 -0.000000110 -0.000000675 -0.000000337 22 6 -0.000000177 -0.000001089 -0.000000525 23 6 -0.000000324 -0.000001353 -0.000000733 24 6 -0.000000487 -0.000001160 -0.000000772 25 6 -0.000000428 -0.000000750 -0.000000572 26 6 0.000000015 0.000000564 0.000000218 27 6 -0.000000153 0.000000382 0.000000045 28 6 -0.000000182 0.000000586 0.000000105 29 6 -0.000000034 0.000000958 0.000000361 30 6 0.000000149 0.000001124 0.000000540 31 6 0.000000166 0.000000930 0.000000454 32 1 0.000000986 -0.000001121 0.000000194 33 1 0.000000911 0.000000224 0.000000653 34 1 -0.000000171 -0.000000143 -0.000000147 35 1 -0.000000016 0.000000935 0.000000351 36 1 -0.000000051 0.000000236 0.000000062 37 1 0.000000061 -0.000000514 -0.000000162 38 1 -0.000000064 -0.000001232 -0.000000511 39 1 -0.000000639 -0.000001340 -0.000000932 40 1 -0.000000526 -0.000000612 -0.000000571 41 1 -0.000000285 0.000000096 -0.000000143 42 1 -0.000000045 0.000001103 0.000000397 43 1 0.000000279 0.000001417 0.000000732 44 1 0.000000625 0.000000450 0.000000585 45 1 0.000000497 0.000000029 0.000000331 46 1 -0.000000744 0.000000551 -0.000000264 47 1 -0.000000745 0.000001034 -0.000000076 48 1 -0.000000632 0.000001014 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002104 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000012 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 98 178 DE= -1.91D-11 DEPred=-4.89D-11 R= 3.91D-01 Trust test= 3.91D-01 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00287 0.00359 0.00455 0.00566 0.00702 Eigenvalues --- 0.00895 0.01089 0.01339 0.01648 0.01679 Eigenvalues --- 0.01847 0.01979 0.02125 0.02141 0.02168 Eigenvalues --- 0.02179 0.02193 0.02223 0.02233 0.02238 Eigenvalues --- 0.02245 0.02256 0.02265 0.02278 0.02288 Eigenvalues --- 0.02300 0.02314 0.02333 0.02401 0.02525 Eigenvalues --- 0.02561 0.03109 0.03344 0.03596 0.04425 Eigenvalues --- 0.04830 0.05172 0.05324 0.05535 0.05587 Eigenvalues --- 0.05779 0.05999 0.06740 0.07091 0.07455 Eigenvalues --- 0.08478 0.08541 0.08906 0.09865 0.12975 Eigenvalues --- 0.15136 0.15747 0.15961 0.15971 0.15990 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16020 Eigenvalues --- 0.16040 0.16142 0.16744 0.17491 0.18389 Eigenvalues --- 0.19626 0.19815 0.21890 0.22017 0.22532 Eigenvalues --- 0.22748 0.23089 0.23352 0.23724 0.23996 Eigenvalues --- 0.24162 0.24631 0.24968 0.25009 0.25063 Eigenvalues --- 0.25324 0.25729 0.25835 0.26579 0.27224 Eigenvalues --- 0.28731 0.29486 0.30144 0.30475 0.32853 Eigenvalues --- 0.33099 0.33824 0.34356 0.34636 0.34724 Eigenvalues --- 0.34841 0.35049 0.35212 0.35275 0.35527 Eigenvalues --- 0.35546 0.35585 0.35603 0.35741 0.35760 Eigenvalues --- 0.35987 0.36080 0.36215 0.36498 0.37373 Eigenvalues --- 0.38991 0.40963 0.42208 0.42768 0.43469 Eigenvalues --- 0.43743 0.44443 0.46012 0.46149 0.46776 Eigenvalues --- 0.47322 0.47386 0.47738 0.47878 0.48448 Eigenvalues --- 0.48794 0.48971 0.51948 0.52229 0.52323 Eigenvalues --- 0.52985 0.54120 0.55904 0.59907 0.63290 Eigenvalues --- 0.67046 0.77703 1.31305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.16845827D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87294346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 0.00000 0.00000 0.00000 0.00000 3.27789 R2 3.24730 -0.00000 0.00000 -0.00000 -0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 -0.00000 0.00000 -0.00000 -0.00000 2.55584 R8 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R9 2.73850 -0.00000 0.00000 -0.00000 -0.00000 2.73850 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R13 2.45788 -0.00000 0.00000 -0.00000 -0.00000 2.45788 R14 2.61096 -0.00000 0.00000 -0.00000 -0.00000 2.61096 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R17 2.04161 0.00000 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A4 2.11318 0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 0.00000 0.00000 -0.00000 -0.00000 2.25997 A6 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96045 -0.00000 0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 -0.00000 0.00000 -0.00000 -0.00000 2.00639 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A17 1.85714 0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 -0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 -0.00000 0.00000 -0.00000 -0.00000 1.91525 A22 1.92452 0.00000 0.00000 0.00000 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1.36664 D67 0.32597 -0.00000 0.00000 0.00000 0.00000 0.32597 D68 -2.84697 -0.00000 0.00000 0.00000 0.00000 -2.84697 D69 -0.01249 0.00000 0.00000 0.00000 0.00000 -0.01249 D70 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D71 3.10687 -0.00000 0.00000 0.00000 0.00000 3.10687 D72 -0.02172 0.00000 0.00000 0.00000 0.00000 -0.02172 D73 2.84405 0.00000 0.00000 0.00000 0.00000 2.84405 D74 -0.29924 0.00000 0.00000 0.00000 0.00000 -0.29924 D75 -0.31120 0.00000 0.00000 0.00000 0.00000 -0.31120 D76 2.82870 0.00000 0.00000 0.00000 0.00000 2.82870 D77 3.12963 -0.00000 0.00000 -0.00000 -0.00000 3.12963 D78 -0.02955 -0.00000 0.00000 -0.00000 -0.00000 -0.02955 D79 -0.01029 -0.00000 0.00000 -0.00000 -0.00000 -0.01029 D80 3.11372 0.00000 0.00000 0.00000 0.00000 3.11372 D81 -3.13282 0.00000 0.00000 0.00000 0.00000 -3.13282 D82 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D83 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D84 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D85 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D86 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D87 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D88 0.01493 -0.00000 0.00000 -0.00000 -0.00000 0.01493 D89 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D90 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D91 0.00593 -0.00000 0.00000 -0.00000 -0.00000 0.00593 D92 -3.13218 -0.00000 0.00000 -0.00000 -0.00000 -3.13218 D93 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D94 0.00332 -0.00000 0.00000 -0.00000 -0.00000 0.00332 D95 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D96 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D97 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D98 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D99 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D100 0.00427 0.00000 0.00000 0.00000 0.00000 0.00427 D101 -3.12672 -0.00000 0.00000 0.00000 0.00000 -3.12672 D102 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D103 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D105 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D106 3.12677 0.00000 0.00000 0.00000 0.00000 3.12677 D107 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D110 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D111 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D112 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D116 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 D121 3.13817 0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.223424D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7346 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7184 -DE/DX = 0.0 ! ! R3 R(2,31) 1.357 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3463 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4072 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9773 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3525 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3436 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4492 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3175 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3584 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3195 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3007 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3817 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1574 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0811 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0804 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5517 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0897 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0893 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5632 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5255 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5352 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5069 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0917 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0913 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0918 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0912 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3636 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0793 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4736 -DE/DX = 0.0 ! ! R32 R(19,23) 1.434 -DE/DX = 0.0 ! ! R33 R(20,21) 1.3991 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3983 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3836 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0839 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3982 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0836 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3974 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3845 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0838 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0828 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3926 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3927 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3836 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0813 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3829 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3891 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0831 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3822 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0833 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.524 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.731 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.4193 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0764 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.4865 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.6461 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.4432 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3255 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.9579 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.7318 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.3089 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5334 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9432 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.521 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.7411 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.7102 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.4065 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.3969 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.7771 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6598 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7358 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.2669 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.1346 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.5412 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.6676 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.4623 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.5925 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.7367 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.8572 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.3256 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.945 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.3002 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.227 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.344 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7864 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6296 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6083 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.1795 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.635 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.7268 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.6167 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4782 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.8603 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.6495 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0325 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.541 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.4224 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.0337 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9788 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9874 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7551 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2077 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.0297 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7183 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2801 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9996 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9314 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0004 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.0679 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7271 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9833 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2893 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7418 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.395 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8617 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6651 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3393 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.99 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.8488 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7851 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3661 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.49 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8667 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6433 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1079 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3005 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5916 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1356 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.6076 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2568 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.0599 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6654 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2744 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9908 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0165 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.02 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.3875 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3915 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.4496 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.8066 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.9428 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.1954 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.0546 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.66 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.0866 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.5681 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.5389 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 1.9796 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.3516 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.9005 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 31.0375 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.9441 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -33.8038 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -150.6668 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0068 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5871 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0429 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6296 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.076 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.5346 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4255 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.7763 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7462 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.943 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.1028 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.29 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.3243 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 174.9021 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.9107 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.475 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.3327 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.8545 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.2402 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.4485 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.5845 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.9252 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.6857 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.2813 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.0594 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.7804 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.8134 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.846 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.577 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.689 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.465 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.647 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.7049 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.1831 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.5029 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.4839 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.7364 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.3397 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 54.6414 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.4211 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.4844 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.5345 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.2452 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 136.7478 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.0481 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -99.9013 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 78.3027 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 18.6768 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -163.1191 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7157 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.9706 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.0105 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2444 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 162.9519 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -17.1453 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.8302 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.0726 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3143 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.693 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5894 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.4032 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4974 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0492 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4073 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.954 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3764 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8599 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.6279 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8555 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8249 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0242 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.34 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4607 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.996 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1903 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2034 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9909 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0158 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5604 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7892 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2446 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.1479 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8549 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0101 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.987 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.6668 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.1509 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8096 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.008 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9604 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0209 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.0425 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.9762 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9683 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0282 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0129 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9906 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0053 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9688 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9912 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0347 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8041 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0159 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2212 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9588 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978057 7.926407 6.673586 2 9 0 -1.989415 10.819168 2.821710 3 9 0 2.367570 9.376283 -0.054893 4 8 0 1.084481 8.418441 4.469834 5 7 0 1.125874 11.197406 5.089307 6 7 0 2.143098 10.918410 5.935863 7 7 0 2.702435 12.622696 4.566925 8 7 0 -0.492323 7.381531 6.489977 9 7 0 3.769274 4.254740 11.990183 10 6 0 3.060288 11.796362 5.583940 11 6 0 1.480557 12.212784 4.284066 12 6 0 -0.101832 10.427945 5.115859 13 6 0 -0.055093 9.191359 4.179646 14 6 0 -1.351172 8.339219 4.373843 15 6 0 -1.368880 7.117870 3.443960 16 6 0 -1.478314 7.879552 5.803318 17 6 0 -2.193847 7.228686 8.034133 18 6 0 -0.874524 7.012763 7.765486 19 6 0 2.985385 4.722556 11.278678 20 6 0 0.121029 6.429869 8.682280 21 6 0 -0.114490 6.371359 10.060183 22 6 0 0.818187 5.810052 10.914167 23 6 0 2.013894 5.301910 10.397291 24 6 0 2.264452 5.361993 9.023825 25 6 0 1.322526 5.922476 8.178018 26 6 0 0.069753 9.649394 2.729937 27 6 0 1.178920 9.295018 1.966152 28 6 0 1.283336 9.734475 0.658319 29 6 0 0.320491 10.524938 0.057868 30 6 0 -0.791307 10.885722 0.808378 31 6 0 -0.893042 10.445742 2.114685 32 1 0 4.018739 11.847716 6.081354 33 1 0 0.825724 12.618008 3.526308 34 1 0 0.912955 7.973627 5.322935 35 1 0 -2.207704 8.974699 4.140635 36 1 0 -2.744113 7.002893 8.934742 37 1 0 -1.027603 6.782097 10.475280 38 1 0 0.628829 5.770798 11.980412 39 1 0 3.191757 4.967854 8.624693 40 1 0 1.511323 5.963704 7.112578 41 1 0 1.953978 8.677619 2.398860 42 1 0 0.440836 10.847483 -0.969071 43 1 0 -1.579813 11.502657 0.394570 44 1 0 -0.929714 11.081081 4.841289 45 1 0 -0.240084 10.104669 6.146836 46 1 0 -0.486705 6.499197 3.616869 47 1 0 -2.259821 6.513975 3.627443 48 1 0 -1.377196 7.427804 2.397705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917563 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647885 4.234222 4.799681 0.000000 5 N 5.481936 3.871703 5.596525 2.847474 0.000000 6 N 5.976834 5.175467 6.190130 3.085410 1.352495 7 N 7.665581 5.320897 5.657962 4.505880 2.188579 8 N 2.551367 5.245456 7.415750 2.764502 4.375082 9 N 9.342046 12.661560 13.163542 9.005563 10.139540 10 C 7.254343 5.838178 6.175198 4.068831 2.084555 11 C 6.630390 4.015141 5.259191 3.819480 1.343580 12 C 4.117873 2.996522 5.825858 2.421320 1.449150 13 C 4.045190 2.869730 4.882091 1.407210 2.499279 14 C 2.847101 2.994431 5.875224 2.438831 3.849270 15 C 3.697792 3.804190 5.594949 2.960217 5.057032 16 C 1.734587 4.218121 7.165868 2.938792 4.277822 17 C 1.718397 6.332670 9.531582 4.986700 5.953427 18 C 2.540047 6.338187 8.789524 4.083498 5.354883 19 C 8.187440 11.551520 12.267384 7.977052 9.148212 20 C 3.984823 7.620118 9.490337 4.756823 6.053807 21 C 4.699705 8.700221 10.839970 6.072897 7.038384 22 C 6.072310 9.922788 11.637821 6.957301 7.940230 23 C 6.758219 10.190978 11.223803 6.761014 7.982490 24 C 6.291561 9.292059 9.927149 5.610084 7.129435 25 C 4.977355 7.977253 8.988978 4.476285 6.115856 26 C 5.273538 2.370014 3.620750 2.360542 3.013032 27 C 6.427557 3.618475 2.346085 2.654380 3.657320 28 C 7.590258 4.070346 1.346305 4.037219 4.668899 29 C 7.835848 3.614009 2.350033 4.948380 5.139673 30 C 6.923878 2.343800 3.605848 4.797115 4.700966 31 C 5.610518 1.356969 4.059853 3.683378 3.672791 32 H 8.042547 6.912388 6.818201 4.792368 3.126616 33 H 6.810670 3.414278 5.070609 4.312025 2.133346 34 H 4.119036 4.772523 5.744944 0.977272 3.239239 35 H 2.847490 2.277999 6.220680 3.355037 4.117420 36 H 2.453657 7.245873 10.610176 6.049571 6.881723 37 H 4.423414 8.706328 11.364046 6.572967 7.289796 38 H 6.768949 10.780680 12.683506 7.976616 8.785355 39 H 7.115227 9.734322 9.769788 5.797415 7.454808 40 H 4.919293 7.364933 7.984453 3.632082 5.624396 41 H 6.569823 4.507258 2.584588 2.261003 3.778041 42 H 8.867453 4.502992 2.590841 5.991345 6.107018 43 H 7.360075 2.554592 4.506142 5.763561 5.427198 44 H 4.183896 2.295706 6.144186 3.359258 2.073761 45 H 3.538190 3.824543 6.766967 2.722163 2.044084 46 H 4.193719 4.642473 5.468669 2.622913 5.180893 47 H 3.433629 4.388281 6.570019 3.939666 5.961082 48 H 4.592877 3.472166 4.882119 3.366740 5.264976 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445447 6.432294 0.000000 9 N 9.148974 11.236796 7.628257 0.000000 10 C 1.317531 1.358383 5.738700 9.920618 0.000000 11 C 2.200636 1.319478 5.665625 11.311628 2.087734 12 C 2.439810 3.603078 3.364717 10.017497 3.477164 13 C 3.301371 4.419052 2.967200 10.000024 4.296939 14 C 4.615415 5.900609 2.476451 10.045425 5.733860 15 C 5.743490 6.938282 3.180580 10.374780 6.788617 16 C 4.729360 6.442417 1.300655 8.885592 5.999036 17 C 6.068434 8.067865 2.302816 7.749419 7.380586 18 C 5.263805 7.382193 1.381663 6.857085 6.566941 19 C 8.224581 10.370144 6.488163 1.157399 9.081541 20 C 5.637249 7.870890 2.467399 5.383595 6.858440 21 C 6.540825 8.785793 3.729555 4.825826 7.716646 22 C 7.254945 9.499999 4.874469 3.505099 8.323115 23 C 7.173988 9.384090 5.086556 2.591376 8.151147 24 C 6.357987 8.530744 4.254260 3.505678 7.339432 25 C 5.537143 7.735443 2.876108 4.827062 6.652187 26 C 4.023323 4.375621 4.426854 11.337588 4.658122 27 C 4.395867 4.489828 5.188399 11.515014 4.783791 28 C 5.476620 5.062891 6.534336 12.830375 5.627671 29 C 6.166648 5.514150 7.205116 13.913649 6.297657 30 C 5.907868 5.417563 6.682014 13.776849 6.202422 31 C 4.903363 4.866217 5.356598 12.553531 5.430352 32 H 2.098287 2.150987 6.361090 9.624436 1.081058 33 H 3.229561 2.145914 6.159649 12.257484 3.146780 34 H 3.249720 5.038613 1.920253 8.151127 4.392318 35 H 5.092184 6.131808 3.316643 10.936987 6.147898 36 H 6.943297 8.962415 3.345266 7.701447 8.239920 37 H 6.911493 9.106834 4.065524 5.629609 8.110420 38 H 8.082542 10.305733 5.830636 3.487252 9.117799 39 H 6.613517 8.677645 4.894415 3.488349 7.476094 40 H 5.131560 7.227811 2.532284 5.640030 6.225425 41 H 4.191337 4.563368 4.939785 10.716839 4.592953 42 H 7.112021 6.238066 8.277742 14.915932 7.120664 43 H 6.701294 6.082818 7.437762 14.683435 6.967522 44 H 3.265996 3.955295 4.073837 10.944684 4.121077 45 H 2.527101 4.182701 2.756239 9.189196 3.751151 46 H 5.641192 6.969251 3.005544 9.657294 6.671618 47 H 6.641803 7.926101 3.474306 10.554124 7.748229 48 H 6.090596 6.952395 4.187103 11.338877 6.994830 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390890 1.551717 0.000000 14 C 4.799089 2.544448 1.563226 0.000000 15 C 5.897730 3.918833 2.562542 1.535152 0.000000 16 C 5.462595 2.976845 2.526402 1.506936 2.481674 17 C 7.239164 4.809169 4.825291 3.916773 4.665034 18 C 6.686323 4.391018 4.275044 3.672863 4.350980 19 C 10.358215 8.947777 8.922498 8.919794 9.277929 20 C 7.391530 5.362242 5.284938 4.937168 5.489369 21 C 8.368390 6.395497 6.522013 6.142989 6.775336 22 C 9.240777 7.469387 7.586148 7.340207 7.892886 23 C 9.242086 7.658071 7.620212 7.538623 7.942901 24 C 8.367386 6.821683 6.596242 6.599920 6.886153 25 C 7.399717 5.630707 5.345129 5.240329 5.575297 26 C 3.313103 2.515593 1.525463 2.537325 2.998017 27 C 3.738592 3.583923 2.536354 3.621036 3.662673 28 C 4.396243 4.719031 3.806062 4.763664 4.651952 29 C 4.696310 5.076519 4.348396 5.118542 5.091925 30 C 4.359228 4.386266 3.844258 4.417088 4.634284 31 C 3.669145 3.103768 2.557283 3.122678 3.614986 32 H 3.131435 4.463971 5.221957 6.637853 7.638961 33 H 1.080374 2.860666 3.597863 4.874959 5.922380 34 H 4.401349 2.663897 1.930569 2.482077 3.077278 35 H 4.910095 2.738190 2.163838 1.091726 2.153322 36 H 8.162082 5.770311 5.884824 4.952560 5.661552 37 H 8.608970 6.547721 6.810678 6.305304 7.047601 38 H 10.072655 8.327362 8.545171 8.269043 8.869975 39 H 8.617324 7.278203 6.938190 7.076301 7.229245 40 H 6.859477 5.149621 4.633951 4.619266 4.804833 41 H 4.034294 3.830415 2.733403 3.865112 3.816599 42 H 5.526348 6.123470 5.431204 6.168421 6.054744 43 H 4.999832 5.062609 4.689741 5.088638 5.345057 44 H 2.720415 1.089663 2.184899 2.813172 4.225214 45 H 3.297676 1.089281 2.176740 2.737669 4.183382 46 H 6.079502 4.222577 2.784015 2.169331 1.091277 47 H 6.848212 4.710781 3.511999 2.171237 1.091848 48 H 5.883973 4.244497 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933605 3.763194 2.452139 2.418940 25 C 4.161015 3.753899 2.487154 3.717392 1.398328 26 C 3.869693 6.254456 5.761965 10.288616 6.767449 27 C 4.877323 7.243320 6.561829 10.530616 7.377981 28 C 6.126864 8.530675 7.910493 11.866269 8.755303 29 C 6.576014 8.989326 8.553994 12.910301 9.549339 30 C 5.870133 8.219037 7.962920 12.723018 9.093147 31 C 4.531433 6.861589 6.611901 11.479365 7.764592 32 H 6.785368 7.984047 7.082168 8.879634 7.163102 33 H 5.739889 7.647424 7.230508 11.273932 8.085401 34 H 2.440857 4.190197 3.175594 7.094738 3.780944 35 H 2.120347 4.267093 4.331986 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820247 2.742036 2.723899 4.581619 2.158303 38 H 6.858818 5.066167 4.644152 2.672938 3.401457 39 H 6.184473 5.870677 4.631904 2.673275 3.401496 40 H 3.784516 4.022154 2.686835 4.590174 2.148067 41 H 4.899783 7.145639 6.290695 9.775352 6.920510 42 H 7.639175 10.054598 9.629524 13.928274 10.619142 43 H 6.510895 8.775352 8.659503 13.611562 9.864694 44 H 3.387661 5.160740 5.010507 9.858946 6.122993 45 H 2.569507 3.956054 3.547172 8.105961 4.479179 46 H 2.769337 4.791525 4.198235 8.597394 5.102210 47 H 2.685141 4.464760 4.392179 9.447897 5.588103 48 H 3.436932 5.698762 5.407218 10.257785 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031934 9.070961 9.025996 7.925373 6.718701 27 C 8.702531 9.609480 9.366227 8.152167 7.069791 28 C 10.082634 10.990900 10.725153 9.490147 8.430821 29 C 10.839176 11.846396 11.706891 10.527268 9.387415 30 C 10.316659 11.422779 11.445320 10.360638 9.133109 31 C 8.963129 10.092017 10.174027 9.140595 7.882428 32 H 7.931277 8.369767 8.092855 7.334866 6.839155 33 H 9.088242 10.046332 10.106802 9.216419 8.167947 34 H 5.105333 5.995992 5.839454 4.726919 3.539275 35 H 6.797056 8.065466 8.393867 7.543034 6.170822 36 H 2.929227 4.246290 5.260325 5.271263 4.275217 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263974 9.056678 8.681814 7.414846 6.433367 42 H 11.915894 12.912376 12.744492 11.544443 10.426040 43 H 11.040900 12.199102 12.305219 11.267217 10.007200 44 H 7.076929 8.229140 8.540070 7.772018 6.543512 45 H 5.409960 6.503163 6.798035 6.086275 4.904915 46 H 6.455323 7.445014 7.325340 6.172299 4.940648 47 H 6.782546 7.941410 8.097195 7.135618 5.821581 48 H 7.837351 8.942425 8.944959 7.838026 6.554885 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626642 5.613887 6.430982 7.190909 7.201823 33 H 3.165181 3.687967 4.092620 4.082436 3.605933 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762625 4.037351 4.989102 5.046187 4.094158 36 H 7.308996 8.318971 9.601097 10.029731 9.215618 37 H 8.331622 9.142690 10.508554 11.151175 10.504502 38 H 10.046261 10.630529 12.013697 12.839158 12.369057 39 H 8.149348 8.192194 9.477651 10.607349 10.582095 40 H 5.905080 6.139531 7.478512 8.484802 8.322938 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739795 3.987829 4.920181 4.975282 4.040012 45 H 3.460993 4.488566 5.708036 6.129144 5.423378 46 H 3.319643 3.649081 4.727904 5.433658 5.217471 47 H 4.007903 4.724302 5.633940 5.957155 5.405167 48 H 2.671984 3.194755 3.927419 4.236652 3.850509 31 32 33 34 35 31 C 0.000000 32 H 6.467270 0.000000 33 H 3.108951 4.161364 0.000000 34 H 4.434619 5.022913 4.980537 0.000000 35 H 2.827857 7.126655 4.780459 3.484033 0.000000 36 H 7.860843 8.794902 8.574638 5.230834 5.211450 37 H 9.129071 8.392416 9.261797 5.633131 6.806458 38 H 11.022874 9.122462 10.880943 7.018204 8.931573 39 H 9.437852 7.381394 9.492971 5.012905 8.081817 40 H 7.130818 6.478592 7.590200 2.756929 5.632912 41 H 3.363411 5.279538 4.250972 3.182695 4.521242 42 H 3.383811 7.969338 4.846786 6.933346 6.052370 43 H 2.132492 7.987638 4.103462 6.554138 4.562656 44 H 2.799888 5.158748 2.678224 3.644678 2.561449 45 H 4.098893 4.602181 3.784175 2.559229 3.028730 46 H 4.242273 7.414807 6.258636 2.653989 3.060111 47 H 4.428918 8.595975 6.840324 3.882239 2.514208 48 H 3.069601 7.888029 5.750202 3.754955 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316984 0.000000 38 H 4.708599 2.455996 0.000000 39 H 6.282680 4.951682 4.298159 0.000000 40 H 4.744358 4.292282 4.950941 2.470237 0.000000 41 H 8.221589 8.815407 10.100088 7.352242 5.457143 42 H 11.091000 12.233432 13.910327 11.583519 9.503172 43 H 9.723066 11.144925 13.113506 11.541511 9.239413 44 H 6.056403 7.087503 9.033008 8.286870 6.107778 45 H 4.864524 5.513175 7.319020 6.656139 4.598660 46 H 5.799085 6.885522 8.468993 6.399563 4.061878 47 H 5.351729 6.962982 8.869538 7.555309 5.164348 48 H 6.691925 8.110880 9.929656 8.105681 5.719891 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478591 5.974384 4.513720 0.000000 45 H 4.571401 7.186902 6.069416 1.770147 0.000000 46 H 3.490845 6.387391 6.050844 4.763310 4.411461 47 H 4.893554 6.870282 5.983380 4.909283 4.829054 48 H 3.557915 5.131727 4.545111 4.417893 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299189 0.0724517 0.0654871 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00297 -24.79620 -24.78356 -19.22166 -14.49939 Alpha occ. eigenvalues -- -14.43315 -14.43002 -14.41828 -14.40100 -10.35616 Alpha occ. eigenvalues -- -10.35234 -10.34741 -10.34685 -10.32947 -10.31691 Alpha occ. eigenvalues -- -10.31565 -10.31242 -10.31086 -10.30820 -10.30512 Alpha occ. eigenvalues -- -10.29854 -10.29284 -10.29180 -10.29042 -10.28993 Alpha occ. eigenvalues -- -10.28351 -10.28258 -10.28110 -10.27995 -10.27741 Alpha occ. eigenvalues -- -10.25701 -8.06539 -6.03026 -6.02633 -6.02347 Alpha occ. eigenvalues -- -1.31240 -1.30324 -1.16887 -1.11938 -1.07151 Alpha occ. eigenvalues -- -0.99995 -0.98998 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2 F -0.000045 0.015374 0.000146 -0.000005 -0.000002 0.000050 3 F -0.000017 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003352 -0.002346 0.011451 0.000168 0.000023 5 N 0.000000 -0.032383 -0.032880 -0.000001 0.000001 0.000000 6 N 0.000000 0.002960 0.004445 -0.000000 0.000000 -0.000000 7 N 0.000000 0.000119 -0.000222 0.000000 0.000000 -0.000000 8 N 0.000000 0.000193 0.002908 0.004180 -0.000323 0.000131 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000221 0.000109 -0.000000 -0.000000 -0.000000 11 C -0.000003 -0.001107 0.004096 -0.000000 -0.000000 0.000000 12 C 0.000006 0.365502 0.375735 0.000424 -0.000072 0.000054 13 C -0.000127 -0.029483 -0.032595 -0.006781 0.004428 -0.008930 14 C -0.000000 0.000699 -0.009981 -0.034173 -0.029679 -0.028813 15 C 0.000001 -0.000113 0.000048 0.386320 0.384242 0.383683 16 C -0.000000 0.000210 0.006040 -0.008431 -0.003439 0.005360 17 C -0.000000 0.000000 -0.000088 -0.000009 -0.000111 0.000002 18 C -0.000000 -0.000010 0.000560 0.000034 -0.000024 -0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000000 -0.000031 -0.000004 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000009 0.000000 0.000000 26 C 0.006082 -0.009631 0.005412 -0.001981 0.000061 0.007943 27 C 0.000235 -0.000196 -0.000087 0.000496 0.000015 0.000171 28 C 0.003102 0.000010 0.000001 0.000001 0.000001 -0.000093 29 C -0.030214 -0.000015 -0.000000 -0.000001 -0.000000 -0.000016 30 C 0.364990 0.000245 -0.000001 0.000004 -0.000000 -0.000037 31 C -0.028703 0.000592 0.000125 0.000062 0.000078 0.001441 32 H 0.000000 0.000005 -0.000015 -0.000000 -0.000000 -0.000000 33 H 0.000017 0.000983 -0.000084 -0.000000 0.000000 0.000000 34 H -0.000000 0.000025 0.002531 0.000078 -0.000049 -0.000036 35 H 0.000002 0.000961 0.000119 0.004909 -0.003219 -0.003417 36 H -0.000000 0.000000 -0.000001 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000002 0.000064 0.000000 -0.000000 41 H 0.000009 -0.000026 -0.000016 0.000072 0.000003 0.000002 42 H -0.005400 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.550744 0.000002 -0.000000 0.000000 -0.000000 0.000000 44 H 0.000002 0.549324 -0.021072 -0.000013 -0.000001 -0.000007 45 H -0.000000 -0.021072 0.544484 -0.000010 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000010 0.569957 -0.027564 -0.026103 47 H -0.000000 -0.000001 -0.000003 -0.027564 0.576113 -0.026620 48 H 0.000000 -0.000007 -0.000003 -0.026103 -0.026620 0.569769 Mulliken charges: 1 1 S 0.288497 2 F -0.297926 3 F -0.302168 4 O -0.599486 5 N -0.258632 6 N -0.290982 7 N -0.501870 8 N -0.515285 9 N -0.499421 10 C 0.196718 11 C 0.271987 12 C -0.070551 13 C 0.266321 14 C -0.126107 15 C -0.309262 16 C 0.090114 17 C -0.344052 18 C 0.256681 19 C 0.234974 20 C 0.096361 21 C -0.134153 22 C -0.092733 23 C 0.078494 24 C -0.089212 25 C -0.125568 26 C -0.010945 27 C -0.162429 28 C 0.343795 29 C -0.147041 30 C -0.138814 31 C 0.305066 32 H 0.132343 33 H 0.159661 34 H 0.340005 35 H 0.136749 36 H 0.177186 37 H 0.128121 38 H 0.140303 39 H 0.139611 40 H 0.133602 41 H 0.141363 42 H 0.136591 43 H 0.139319 44 H 0.153607 45 H 0.153530 46 H 0.126918 47 H 0.123040 48 H 0.125681 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.288497 2 F -0.297926 3 F -0.302168 4 O -0.259480 5 N -0.258632 6 N -0.290982 7 N -0.501870 8 N -0.515285 9 N -0.499421 10 C 0.329061 11 C 0.431648 12 C 0.236585 13 C 0.266321 14 C 0.010642 15 C 0.066378 16 C 0.090114 17 C -0.166866 18 C 0.256681 19 C 0.234974 20 C 0.096361 21 C -0.006033 22 C 0.047570 23 C 0.078494 24 C 0.050398 25 C 0.008034 26 C -0.010945 27 C -0.021066 28 C 0.343795 29 C -0.010450 30 C 0.000504 31 C 0.305066 Electronic spatial extent (au): = 99901.9085 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.3093 Y= 0.6035 Z= -2.9159 Tot= 11.6947 Quadrupole moment (field-independent basis, Debye-Ang): XX= -200.0193 YY= -194.2559 ZZ= -228.0657 XY= -92.5121 XZ= -85.2004 YZ= -6.5191 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4277 YY= 13.1911 ZZ= -20.6188 XY= -92.5121 XZ= -85.2004 YZ= -6.5191 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -292.0147 YYY= -5049.6270 ZZZ= -3836.6688 XYY= -959.5330 XXY= -1669.3849 XXZ= -1204.1064 XZZ= -949.6535 YZZ= -1538.5076 YYZ= -1193.6529 XYZ= -533.7026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4073.7874 YYYY= -92595.0974 ZZZZ= -58014.2419 XXXY= -2152.4145 XXXZ= -2755.5612 YYYX= -11260.1585 YYYZ= -26936.9039 ZZZX= -11857.4628 ZZZY= -23633.8892 XXYY= -16041.4604 XXZZ= -10787.8108 YYZZ= -21466.5104 XXYZ= -8409.7858 YYXZ= -4755.2613 ZZXY= -5143.6391 N-N= 3.121453443906D+03 E-N=-1.044331391298D+04 KE= 1.781592587066D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RCAM-B3LYP\6-31G(d,p)\C22H17F2 N5O1S1\JACOL\14-Jan-2024\0\\# cam-b3lyp/6-31g(d,p) nosymm opt=vtight f req int=ultrafine scrf(cpcm, solvent=methanol)\\gaussian input\\0,1\S, -2.9780568674,7.9264067229,6.673585935\F,-1.989414963,10.8191675295,2. 8217099465\F,2.3675699479,9.3762833723,-0.0548931676\O,1.0844810444,8. 4184413528,4.4698344656\N,1.1258736135,11.1974063056,5.0893069847\N,2. 1430980008,10.9184101694,5.9358632803\N,2.702434653,12.6226958165,4.56 69254884\N,-0.4923232149,7.3815312176,6.4899769856\N,3.7692743939,4.25 47399035,11.9901825877\C,3.0602883262,11.7963615223,5.583939711\C,1.48 05569469,12.2127842778,4.2840658499\C,-0.1018319299,10.4279448462,5.11 58593541\C,-0.0550931171,9.1913586647,4.1796455909\C,-1.351172429,8.33 9219294,4.3738434145\C,-1.3688798171,7.1178702919,3.4439599681\C,-1.47 83139151,7.8795522198,5.8033179224\C,-2.1938467127,7.2286855071,8.0341 333581\C,-0.8745242594,7.0127628684,7.7654861223\C,2.9853847185,4.7225 558749,11.2786780676\C,0.1210294616,6.4298688385,8.6822804237\C,-0.114 4900748,6.3713590131,10.0601830922\C,0.8181870366,5.8100523428,10.9141 673965\C,2.0138935032,5.3019098014,10.39729063\C,2.2644517026,5.361993 3464,9.0238254364\C,1.3225255543,5.9224758815,8.1780175463\C,0.0697534 761,9.6493937356,2.7299368007\C,1.1789202147,9.2950184133,1.9661516023 \C,1.2833355849,9.7344746788,0.6583189257\C,0.3204909299,10.5249376902 ,0.0578675077\C,-0.791306775,10.8857216737,0.8083777957\C,-0.893042122 4,10.4457417872,2.1146851878\H,4.0187391187,11.8477160004,6.0813539277 \H,0.8257241378,12.6180082803,3.5263083268\H,0.9129548273,7.9736274511 ,5.3229351956\H,-2.2077038732,8.9746989058,4.1406350978\H,-2.744113053 8,7.0028934796,8.9347422727\H,-1.0276031419,6.7820972127,10.4752801486 \H,0.6288287624,5.7707983196,11.9804121549\H,3.1917572786,4.9678537278 ,8.6246930207\H,1.5113230726,5.963704413,7.1125777147\H,1.9539775893,8 .677618836,2.3988596723\H,0.4408355751,10.8474828424,-0.9690711671\H,- 1.5798128896,11.502657449,0.3945699501\H,-0.9297143107,11.0810811027,4 .8412894896\H,-0.2400839683,10.1046694522,6.1468359126\H,-0.4867050572 ,6.4991971091,3.6168685663\H,-2.259820781,6.5139750864,3.6274433169\H, -1.3771961972,7.4278043721,2.3977051899\\Version=ES64L-G16RevA.03\HF=- 1794.7781752\RMSD=2.913e-09\RMSF=6.127e-07\Dipole=-4.4494142,0.2374255 ,-1.147192\Quadrupole=5.522287,9.8072512,-15.3295382,-68.7805086,-63.3 44433,-4.8468259\PG=C01 [X(C22H17F2N5O1S1)]\\@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 1 days 14 hours 21 minutes 12.6 seconds. Elapsed time: 0 days 9 hours 35 minutes 55.1 seconds. File lengths (MBytes): RWF= 301 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Sun Jan 14 13:12:43 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RCAM-B3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-40,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-40162.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-2.9780568674,7.9264067229,6.673585935 F,0,-1.989414963,10.8191675295,2.8217099465 F,0,2.3675699479,9.3762833723,-0.0548931676 O,0,1.0844810444,8.4184413528,4.4698344656 N,0,1.1258736135,11.1974063056,5.0893069847 N,0,2.1430980008,10.9184101694,5.9358632803 N,0,2.702434653,12.6226958165,4.5669254884 N,0,-0.4923232149,7.3815312176,6.4899769856 N,0,3.7692743939,4.2547399035,11.9901825877 C,0,3.0602883262,11.7963615223,5.583939711 C,0,1.4805569469,12.2127842778,4.2840658499 C,0,-0.1018319299,10.4279448462,5.1158593541 C,0,-0.0550931171,9.1913586647,4.1796455909 C,0,-1.351172429,8.339219294,4.3738434145 C,0,-1.3688798171,7.1178702919,3.4439599681 C,0,-1.4783139151,7.8795522198,5.8033179224 C,0,-2.1938467127,7.2286855071,8.0341333581 C,0,-0.8745242594,7.0127628684,7.7654861223 C,0,2.9853847185,4.7225558749,11.2786780676 C,0,0.1210294616,6.4298688385,8.6822804237 C,0,-0.1144900748,6.3713590131,10.0601830922 C,0,0.8181870366,5.8100523428,10.9141673965 C,0,2.0138935032,5.3019098014,10.39729063 C,0,2.2644517026,5.3619933464,9.0238254364 C,0,1.3225255543,5.9224758815,8.1780175463 C,0,0.0697534761,9.6493937356,2.7299368007 C,0,1.1789202147,9.2950184133,1.9661516023 C,0,1.2833355849,9.7344746788,0.6583189257 C,0,0.3204909299,10.5249376902,0.0578675077 C,0,-0.791306775,10.8857216737,0.8083777957 C,0,-0.8930421224,10.4457417872,2.1146851878 H,0,4.0187391187,11.8477160004,6.0813539277 H,0,0.8257241378,12.6180082803,3.5263083268 H,0,0.9129548273,7.9736274511,5.3229351956 H,0,-2.2077038732,8.9746989058,4.1406350978 H,0,-2.7441130538,7.0028934796,8.9347422727 H,0,-1.0276031419,6.7820972127,10.4752801486 H,0,0.6288287624,5.7707983196,11.9804121549 H,0,3.1917572786,4.9678537278,8.6246930207 H,0,1.5113230726,5.963704413,7.1125777147 H,0,1.9539775893,8.677618836,2.3988596723 H,0,0.4408355751,10.8474828424,-0.9690711671 H,0,-1.5798128896,11.502657449,0.3945699501 H,0,-0.9297143107,11.0810811027,4.8412894896 H,0,-0.2400839683,10.1046694522,6.1468359126 H,0,-0.4867050572,6.4991971091,3.6168685663 H,0,-2.259820781,6.5139750864,3.6274433169 H,0,-1.3771961972,7.4278043721,2.3977051899 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7346 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7184 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.357 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3463 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4072 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9773 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3525 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3436 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4492 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3175 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3584 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3195 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3007 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3817 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1574 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0811 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0804 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5517 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0897 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0893 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5632 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.5255 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5352 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5069 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0917 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.0913 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.0918 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.0912 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3636 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.0793 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4736 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.434 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.3991 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.3983 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3836 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0839 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.3982 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0836 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.3974 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.3845 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0838 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0828 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3926 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3927 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3836 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0813 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.3829 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3891 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0831 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.3822 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.524 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 106.731 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.4193 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 121.0764 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.4865 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.6461 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.4432 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.3255 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 114.9579 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.7318 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.3089 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.5334 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.9432 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.521 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 112.7411 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 108.7102 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.4065 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.3969 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.7771 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.6598 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.7358 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.2669 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 107.1346 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 109.5412 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 109.6676 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.4623 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 111.5925 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.7367 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.8572 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.3256 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 108.945 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 108.3002 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.227 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.344 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.7864 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.6296 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.6083 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.1795 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.635 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.7268 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 123.6167 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.4782 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.8603 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.6495 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 114.0325 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.541 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.4224 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.0337 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 119.9788 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.9874 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.7551 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.2077 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 119.0297 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.7183 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.2801 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.9996 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 119.9314 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.0004 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 120.0679 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.7271 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.9833 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.2893 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.7418 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.395 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.8617 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.6651 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.3393 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.99 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.8488 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.7851 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.3661 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.49 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.8667 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.6433 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.1079 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.3005 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.5916 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.1356 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.6076 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.2568 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.0599 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.6654 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.2744 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9908 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.0165 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) 0.02 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 178.3875 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.3915 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.4496 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 72.8066 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -47.9428 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -168.1954 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 0.0546 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 178.66 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -0.0866 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.5681 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -178.5389 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 1.9796 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -89.3516 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 147.9005 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 31.0375 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 88.9441 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -33.8038 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -150.6668 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) -0.0068 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.5871 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.0429 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6296 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.076 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.5346 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.4255 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -178.7763 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.7462 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) -179.943 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 53.1028 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 174.29 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -64.3243 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 174.9021 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -63.9107 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 57.475 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -65.3327 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 55.8545 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 177.2402 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -60.4485 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 61.5845 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) 179.9252 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 178.6857 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -59.2813 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 59.0594 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 57.7804 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) 179.8134 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -61.846 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -0.577 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) -179.689 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 118.465 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -60.647 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -120.7049 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 60.1831 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 57.5029 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 177.4839 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -62.7364 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -65.3397 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 54.6414 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 174.4211 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 176.4844 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -63.5345 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 56.2452 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 136.7478 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -45.0481 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -99.9013 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 78.3027 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 18.6768 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -163.1191 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.7157 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.9706 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 178.0105 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -1.2444 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 162.9519 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -17.1453 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -17.8302 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 162.0726 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.3143 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.693 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.5894 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.4032 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.4974 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) 0.0492 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.4073 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.954 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.3764 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8599 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -178.6279 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.8555 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.8249 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0242 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.34 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.4607 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.996 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.1903 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.2034 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) 179.9909 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0158 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.5604 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.7892 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2446 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.1479 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.8549 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) 0.0101 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) -179.987 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -0.6668 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.1509 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.8096 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.008 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) 179.9604 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) -0.0209 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) -0.0425 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) 179.9762 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9683 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) 0.0282 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.0129 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) -179.9906 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) 0.0053 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) -179.9688 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9912 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0347 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.8041 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.0159 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.2212 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) 179.9588 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978057 7.926407 6.673586 2 9 0 -1.989415 10.819168 2.821710 3 9 0 2.367570 9.376283 -0.054893 4 8 0 1.084481 8.418441 4.469834 5 7 0 1.125874 11.197406 5.089307 6 7 0 2.143098 10.918410 5.935863 7 7 0 2.702435 12.622696 4.566925 8 7 0 -0.492323 7.381531 6.489977 9 7 0 3.769274 4.254740 11.990183 10 6 0 3.060288 11.796362 5.583940 11 6 0 1.480557 12.212784 4.284066 12 6 0 -0.101832 10.427945 5.115859 13 6 0 -0.055093 9.191359 4.179646 14 6 0 -1.351172 8.339219 4.373843 15 6 0 -1.368880 7.117870 3.443960 16 6 0 -1.478314 7.879552 5.803318 17 6 0 -2.193847 7.228686 8.034133 18 6 0 -0.874524 7.012763 7.765486 19 6 0 2.985385 4.722556 11.278678 20 6 0 0.121029 6.429869 8.682280 21 6 0 -0.114490 6.371359 10.060183 22 6 0 0.818187 5.810052 10.914167 23 6 0 2.013894 5.301910 10.397291 24 6 0 2.264452 5.361993 9.023825 25 6 0 1.322526 5.922476 8.178018 26 6 0 0.069753 9.649394 2.729937 27 6 0 1.178920 9.295018 1.966152 28 6 0 1.283336 9.734475 0.658319 29 6 0 0.320491 10.524938 0.057868 30 6 0 -0.791307 10.885722 0.808378 31 6 0 -0.893042 10.445742 2.114685 32 1 0 4.018739 11.847716 6.081354 33 1 0 0.825724 12.618008 3.526308 34 1 0 0.912955 7.973627 5.322935 35 1 0 -2.207704 8.974699 4.140635 36 1 0 -2.744113 7.002893 8.934742 37 1 0 -1.027603 6.782097 10.475280 38 1 0 0.628829 5.770798 11.980412 39 1 0 3.191757 4.967854 8.624693 40 1 0 1.511323 5.963704 7.112578 41 1 0 1.953978 8.677619 2.398860 42 1 0 0.440836 10.847483 -0.969071 43 1 0 -1.579813 11.502657 0.394570 44 1 0 -0.929714 11.081081 4.841289 45 1 0 -0.240084 10.104669 6.146836 46 1 0 -0.486705 6.499197 3.616869 47 1 0 -2.259821 6.513975 3.627443 48 1 0 -1.377196 7.427804 2.397705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917563 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647885 4.234222 4.799681 0.000000 5 N 5.481936 3.871703 5.596525 2.847474 0.000000 6 N 5.976834 5.175467 6.190130 3.085410 1.352495 7 N 7.665581 5.320897 5.657962 4.505880 2.188579 8 N 2.551367 5.245456 7.415750 2.764502 4.375082 9 N 9.342046 12.661560 13.163542 9.005563 10.139540 10 C 7.254343 5.838178 6.175198 4.068831 2.084555 11 C 6.630390 4.015141 5.259191 3.819480 1.343580 12 C 4.117873 2.996522 5.825858 2.421320 1.449150 13 C 4.045190 2.869730 4.882091 1.407210 2.499279 14 C 2.847101 2.994431 5.875224 2.438831 3.849270 15 C 3.697792 3.804190 5.594949 2.960217 5.057032 16 C 1.734587 4.218121 7.165868 2.938792 4.277822 17 C 1.718397 6.332670 9.531582 4.986700 5.953427 18 C 2.540047 6.338187 8.789524 4.083498 5.354883 19 C 8.187440 11.551520 12.267384 7.977052 9.148212 20 C 3.984823 7.620118 9.490337 4.756823 6.053807 21 C 4.699705 8.700221 10.839970 6.072897 7.038384 22 C 6.072310 9.922788 11.637821 6.957301 7.940230 23 C 6.758219 10.190978 11.223803 6.761014 7.982490 24 C 6.291561 9.292059 9.927149 5.610084 7.129435 25 C 4.977355 7.977253 8.988978 4.476285 6.115856 26 C 5.273538 2.370014 3.620750 2.360542 3.013032 27 C 6.427557 3.618475 2.346085 2.654380 3.657320 28 C 7.590258 4.070346 1.346305 4.037219 4.668899 29 C 7.835848 3.614009 2.350033 4.948380 5.139673 30 C 6.923878 2.343800 3.605848 4.797115 4.700966 31 C 5.610518 1.356969 4.059853 3.683378 3.672791 32 H 8.042547 6.912388 6.818201 4.792368 3.126616 33 H 6.810670 3.414278 5.070609 4.312025 2.133346 34 H 4.119036 4.772523 5.744944 0.977272 3.239239 35 H 2.847490 2.277999 6.220680 3.355037 4.117420 36 H 2.453657 7.245873 10.610176 6.049571 6.881723 37 H 4.423414 8.706328 11.364046 6.572967 7.289796 38 H 6.768949 10.780680 12.683506 7.976616 8.785355 39 H 7.115227 9.734322 9.769788 5.797415 7.454808 40 H 4.919293 7.364933 7.984453 3.632082 5.624396 41 H 6.569823 4.507258 2.584588 2.261003 3.778041 42 H 8.867453 4.502992 2.590841 5.991345 6.107018 43 H 7.360075 2.554592 4.506142 5.763561 5.427198 44 H 4.183896 2.295706 6.144186 3.359258 2.073761 45 H 3.538190 3.824543 6.766967 2.722163 2.044084 46 H 4.193719 4.642473 5.468669 2.622913 5.180893 47 H 3.433629 4.388281 6.570019 3.939666 5.961082 48 H 4.592877 3.472166 4.882119 3.366740 5.264976 6 7 8 9 10 6 N 0.000000 7 N 2.256421 0.000000 8 N 4.445447 6.432294 0.000000 9 N 9.148974 11.236796 7.628257 0.000000 10 C 1.317531 1.358383 5.738700 9.920618 0.000000 11 C 2.200636 1.319478 5.665625 11.311628 2.087734 12 C 2.439810 3.603078 3.364717 10.017497 3.477164 13 C 3.301371 4.419052 2.967200 10.000024 4.296939 14 C 4.615415 5.900609 2.476451 10.045425 5.733860 15 C 5.743490 6.938282 3.180580 10.374780 6.788617 16 C 4.729360 6.442417 1.300655 8.885592 5.999036 17 C 6.068434 8.067865 2.302816 7.749419 7.380586 18 C 5.263805 7.382193 1.381663 6.857085 6.566941 19 C 8.224581 10.370144 6.488163 1.157399 9.081541 20 C 5.637249 7.870890 2.467399 5.383595 6.858440 21 C 6.540825 8.785793 3.729555 4.825826 7.716646 22 C 7.254945 9.499999 4.874469 3.505099 8.323115 23 C 7.173988 9.384090 5.086556 2.591376 8.151147 24 C 6.357987 8.530744 4.254260 3.505678 7.339432 25 C 5.537143 7.735443 2.876108 4.827062 6.652187 26 C 4.023323 4.375621 4.426854 11.337588 4.658122 27 C 4.395867 4.489828 5.188399 11.515014 4.783791 28 C 5.476620 5.062891 6.534336 12.830375 5.627671 29 C 6.166648 5.514150 7.205116 13.913649 6.297657 30 C 5.907868 5.417563 6.682014 13.776849 6.202422 31 C 4.903363 4.866217 5.356598 12.553531 5.430352 32 H 2.098287 2.150987 6.361090 9.624436 1.081058 33 H 3.229561 2.145914 6.159649 12.257484 3.146780 34 H 3.249720 5.038613 1.920253 8.151127 4.392318 35 H 5.092184 6.131808 3.316643 10.936987 6.147898 36 H 6.943297 8.962415 3.345266 7.701447 8.239920 37 H 6.911493 9.106834 4.065524 5.629609 8.110420 38 H 8.082542 10.305733 5.830636 3.487252 9.117799 39 H 6.613517 8.677645 4.894415 3.488349 7.476094 40 H 5.131560 7.227811 2.532284 5.640030 6.225425 41 H 4.191337 4.563368 4.939785 10.716839 4.592953 42 H 7.112021 6.238066 8.277742 14.915932 7.120664 43 H 6.701294 6.082818 7.437762 14.683435 6.967522 44 H 3.265996 3.955295 4.073837 10.944684 4.121077 45 H 2.527101 4.182701 2.756239 9.189196 3.751151 46 H 5.641192 6.969251 3.005544 9.657294 6.671618 47 H 6.641803 7.926101 3.474306 10.554124 7.748229 48 H 6.090596 6.952395 4.187103 11.338877 6.994830 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390890 1.551717 0.000000 14 C 4.799089 2.544448 1.563226 0.000000 15 C 5.897730 3.918833 2.562542 1.535152 0.000000 16 C 5.462595 2.976845 2.526402 1.506936 2.481674 17 C 7.239164 4.809169 4.825291 3.916773 4.665034 18 C 6.686323 4.391018 4.275044 3.672863 4.350980 19 C 10.358215 8.947777 8.922498 8.919794 9.277929 20 C 7.391530 5.362242 5.284938 4.937168 5.489369 21 C 8.368390 6.395497 6.522013 6.142989 6.775336 22 C 9.240777 7.469387 7.586148 7.340207 7.892886 23 C 9.242086 7.658071 7.620212 7.538623 7.942901 24 C 8.367386 6.821683 6.596242 6.599920 6.886153 25 C 7.399717 5.630707 5.345129 5.240329 5.575297 26 C 3.313103 2.515593 1.525463 2.537325 2.998017 27 C 3.738592 3.583923 2.536354 3.621036 3.662673 28 C 4.396243 4.719031 3.806062 4.763664 4.651952 29 C 4.696310 5.076519 4.348396 5.118542 5.091925 30 C 4.359228 4.386266 3.844258 4.417088 4.634284 31 C 3.669145 3.103768 2.557283 3.122678 3.614986 32 H 3.131435 4.463971 5.221957 6.637853 7.638961 33 H 1.080374 2.860666 3.597863 4.874959 5.922380 34 H 4.401349 2.663897 1.930569 2.482077 3.077278 35 H 4.910095 2.738190 2.163838 1.091726 2.153322 36 H 8.162082 5.770311 5.884824 4.952560 5.661552 37 H 8.608970 6.547721 6.810678 6.305304 7.047601 38 H 10.072655 8.327362 8.545171 8.269043 8.869975 39 H 8.617324 7.278203 6.938190 7.076301 7.229245 40 H 6.859477 5.149621 4.633951 4.619266 4.804833 41 H 4.034294 3.830415 2.733403 3.865112 3.816599 42 H 5.526348 6.123470 5.431204 6.168421 6.054744 43 H 4.999832 5.062609 4.689741 5.088638 5.345057 44 H 2.720415 1.089663 2.184899 2.813172 4.225214 45 H 3.297676 1.089281 2.176740 2.737669 4.183382 46 H 6.079502 4.222577 2.784015 2.169331 1.091277 47 H 6.848212 4.710781 3.511999 2.171237 1.091848 48 H 5.883973 4.244497 2.834324 2.176345 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737622 6.605467 5.699690 0.000000 20 C 3.598320 2.533151 1.473569 4.226196 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402211 3.771734 2.451992 2.418992 23 C 6.320153 5.196350 4.265720 1.433977 2.792219 24 C 5.542388 4.933605 3.763194 2.452139 2.418940 25 C 4.161015 3.753899 2.487154 3.717392 1.398328 26 C 3.869693 6.254456 5.761965 10.288616 6.767449 27 C 4.877323 7.243320 6.561829 10.530616 7.377981 28 C 6.126864 8.530675 7.910493 11.866269 8.755303 29 C 6.576014 8.989326 8.553994 12.910301 9.549339 30 C 5.870133 8.219037 7.962920 12.723018 9.093147 31 C 4.531433 6.861589 6.611901 11.479365 7.764592 32 H 6.785368 7.984047 7.082168 8.879634 7.163102 33 H 5.739889 7.647424 7.230508 11.273932 8.085401 34 H 2.440857 4.190197 3.175594 7.094738 3.780944 35 H 2.120347 4.267093 4.331986 9.797987 5.703131 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820247 2.742036 2.723899 4.581619 2.158303 38 H 6.858818 5.066167 4.644152 2.672938 3.401457 39 H 6.184473 5.870677 4.631904 2.673275 3.401496 40 H 3.784516 4.022154 2.686835 4.590174 2.148067 41 H 4.899783 7.145639 6.290695 9.775352 6.920510 42 H 7.639175 10.054598 9.629524 13.928274 10.619142 43 H 6.510895 8.775352 8.659503 13.611562 9.864694 44 H 3.387661 5.160740 5.010507 9.858946 6.122993 45 H 2.569507 3.956054 3.547172 8.105961 4.479179 46 H 2.769337 4.791525 4.198235 8.597394 5.102210 47 H 2.685141 4.464760 4.392179 9.447897 5.588103 48 H 3.436932 5.698762 5.407218 10.257785 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405697 1.398243 0.000000 24 C 2.784281 2.421948 1.397425 0.000000 25 C 2.410199 2.784513 2.405881 1.384470 0.000000 26 C 8.031934 9.070961 9.025996 7.925373 6.718701 27 C 8.702531 9.609480 9.366227 8.152167 7.069791 28 C 10.082634 10.990900 10.725153 9.490147 8.430821 29 C 10.839176 11.846396 11.706891 10.527268 9.387415 30 C 10.316659 11.422779 11.445320 10.360638 9.133109 31 C 8.963129 10.092017 10.174027 9.140595 7.882428 32 H 7.931277 8.369767 8.092855 7.334866 6.839155 33 H 9.088242 10.046332 10.106802 9.216419 8.167947 34 H 5.105333 5.995992 5.839454 4.726919 3.539275 35 H 6.797056 8.065466 8.393867 7.543034 6.170822 36 H 2.929227 4.246290 5.260325 5.271263 4.275217 37 H 1.083876 2.131768 3.383451 3.867950 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868130 39 H 3.868040 3.403649 2.154312 1.083766 2.145891 40 H 3.390845 3.867316 3.388198 2.140590 1.082823 41 H 8.263974 9.056678 8.681814 7.414846 6.433367 42 H 11.915894 12.912376 12.744492 11.544443 10.426040 43 H 11.040900 12.199102 12.305219 11.267217 10.007200 44 H 7.076929 8.229140 8.540070 7.772018 6.543512 45 H 5.409960 6.503163 6.798035 6.086275 4.904915 46 H 6.455323 7.445014 7.325340 6.172299 4.940648 47 H 6.782546 7.941410 8.097195 7.135618 5.821581 48 H 7.837351 8.942425 8.944959 7.838026 6.554885 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377399 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389442 1.382162 32 H 5.626642 5.613887 6.430982 7.190909 7.201823 33 H 3.165181 3.687967 4.092620 4.082436 3.605933 34 H 3.200441 3.617293 4.999641 5.880573 5.636136 35 H 2.762625 4.037351 4.989102 5.046187 4.094158 36 H 7.308996 8.318971 9.601097 10.029731 9.215618 37 H 8.331622 9.142690 10.508554 11.151175 10.504502 38 H 10.046261 10.630529 12.013697 12.839158 12.369057 39 H 8.149348 8.192194 9.477651 10.607349 10.582095 40 H 5.905080 6.139531 7.478512 8.484802 8.322938 41 H 2.145754 1.081264 2.143872 3.400163 3.865480 42 H 3.905865 3.401536 2.144060 1.083107 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083323 44 H 2.739795 3.987829 4.920181 4.975282 4.040012 45 H 3.460993 4.488566 5.708036 6.129144 5.423378 46 H 3.319643 3.649081 4.727904 5.433658 5.217471 47 H 4.007903 4.724302 5.633940 5.957155 5.405167 48 H 2.671984 3.194755 3.927419 4.236652 3.850509 31 32 33 34 35 31 C 0.000000 32 H 6.467270 0.000000 33 H 3.108951 4.161364 0.000000 34 H 4.434619 5.022913 4.980537 0.000000 35 H 2.827857 7.126655 4.780459 3.484033 0.000000 36 H 7.860843 8.794902 8.574638 5.230834 5.211450 37 H 9.129071 8.392416 9.261797 5.633131 6.806458 38 H 11.022874 9.122462 10.880943 7.018204 8.931573 39 H 9.437852 7.381394 9.492971 5.012905 8.081817 40 H 7.130818 6.478592 7.590200 2.756929 5.632912 41 H 3.363411 5.279538 4.250972 3.182695 4.521242 42 H 3.383811 7.969338 4.846786 6.933346 6.052370 43 H 2.132492 7.987638 4.103462 6.554138 4.562656 44 H 2.799888 5.158748 2.678224 3.644678 2.561449 45 H 4.098893 4.602181 3.784175 2.559229 3.028730 46 H 4.242273 7.414807 6.258636 2.653989 3.060111 47 H 4.428918 8.595975 6.840324 3.882239 2.514208 48 H 3.069601 7.888029 5.750202 3.754955 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.316984 0.000000 38 H 4.708599 2.455996 0.000000 39 H 6.282680 4.951682 4.298159 0.000000 40 H 4.744358 4.292282 4.950941 2.470237 0.000000 41 H 8.221589 8.815407 10.100088 7.352242 5.457143 42 H 11.091000 12.233432 13.910327 11.583519 9.503172 43 H 9.723066 11.144925 13.113506 11.541511 9.239413 44 H 6.056403 7.087503 9.033008 8.286870 6.107778 45 H 4.864524 5.513175 7.319020 6.656139 4.598660 46 H 5.799085 6.885522 8.468993 6.399563 4.061878 47 H 5.351729 6.962982 8.869538 7.555309 5.164348 48 H 6.691925 8.110880 9.929656 8.105681 5.719891 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478591 5.974384 4.513720 0.000000 45 H 4.571401 7.186902 6.069416 1.770147 0.000000 46 H 3.490845 6.387391 6.050844 4.763310 4.411461 47 H 4.893554 6.870282 5.983380 4.909283 4.829054 48 H 3.557915 5.131727 4.545111 4.417893 4.744956 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299189 0.0724517 0.0654871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4534439064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-40162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2251 199. Error on total polarization charges = 0.01086 SCF Done: E(RCAM-B3LYP) = -1794.77817518 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0074 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13477805D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 2.03D+02 6.88D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 2.62D+01 7.72D-01. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 6.21D-01 1.05D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 6.31D-03 6.51D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 3.75D-05 4.59D-04. 144 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.72D-07 2.85D-05. 105 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 6.02D-10 1.45D-06. 23 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 2.31D-12 8.66D-08. 3 vectors produced by pass 8 Test12= 4.98D-14 1.00D-09 XBig12= 8.14D-15 6.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 995 with 147 vectors. Isotropic polarizability for W= 0.000000 351.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00297 -24.79620 -24.78356 -19.22166 -14.49939 Alpha occ. eigenvalues -- -14.43315 -14.43002 -14.41828 -14.40100 -10.35616 Alpha occ. eigenvalues -- -10.35234 -10.34741 -10.34685 -10.32947 -10.31691 Alpha occ. eigenvalues -- -10.31565 -10.31242 -10.31086 -10.30820 -10.30512 Alpha occ. eigenvalues -- -10.29854 -10.29284 -10.29180 -10.29042 -10.28993 Alpha occ. eigenvalues -- -10.28351 -10.28258 -10.28110 -10.27995 -10.27741 Alpha occ. eigenvalues -- -10.25701 -8.06539 -6.03026 -6.02633 -6.02347 Alpha occ. eigenvalues -- -1.31240 -1.30324 -1.16887 -1.11938 -1.07151 Alpha occ. eigenvalues -- -0.99995 -0.98998 -0.96708 -0.96549 -0.92940 Alpha occ. eigenvalues -- -0.91133 -0.89892 -0.88485 -0.86119 -0.85026 Alpha occ. eigenvalues -- -0.83926 -0.82328 -0.81449 -0.75445 -0.73994 Alpha occ. eigenvalues -- -0.72469 -0.71073 -0.70577 -0.70284 -0.68155 Alpha occ. eigenvalues -- -0.67038 -0.66720 -0.63760 -0.63631 -0.61774 Alpha occ. eigenvalues -- -0.61169 -0.60719 -0.59531 -0.58947 -0.57401 Alpha occ. eigenvalues -- -0.56162 -0.55380 -0.55039 -0.54233 -0.53689 Alpha occ. eigenvalues -- -0.53255 -0.53019 -0.51993 -0.51413 -0.51197 Alpha occ. eigenvalues -- -0.50610 -0.50299 -0.50043 -0.49361 -0.49234 Alpha occ. eigenvalues -- -0.48548 -0.47688 -0.47313 -0.46769 -0.45224 Alpha occ. eigenvalues -- -0.45125 -0.44638 -0.44458 -0.43792 -0.43387 Alpha occ. eigenvalues -- -0.42789 -0.42604 -0.42102 -0.41281 -0.40624 Alpha occ. eigenvalues -- -0.40264 -0.39869 -0.36419 -0.36040 -0.35162 Alpha occ. eigenvalues -- -0.34883 -0.34791 -0.34465 -0.32843 -0.32318 Alpha occ. eigenvalues -- -0.32065 -0.29937 -0.28589 Alpha virt. eigenvalues -- -0.02203 0.01264 0.02425 0.03126 0.04488 Alpha virt. eigenvalues -- 0.05819 0.06142 0.08553 0.08617 0.10704 Alpha virt. eigenvalues -- 0.12890 0.13531 0.14847 0.15241 0.15710 Alpha virt. eigenvalues -- 0.16600 0.17324 0.18042 0.18257 0.18950 Alpha virt. eigenvalues -- 0.19872 0.20238 0.20446 0.20810 0.21490 Alpha virt. eigenvalues -- 0.21604 0.22258 0.22689 0.22933 0.23136 Alpha virt. eigenvalues -- 0.23746 0.24372 0.25127 0.25529 0.26259 Alpha virt. eigenvalues -- 0.27518 0.28084 0.28342 0.28905 0.30079 Alpha virt. eigenvalues -- 0.30258 0.31374 0.31893 0.32522 0.33265 Alpha virt. eigenvalues -- 0.34069 0.35048 0.35712 0.36032 0.37022 Alpha virt. eigenvalues -- 0.38063 0.38242 0.39431 0.40228 0.41560 Alpha virt. eigenvalues -- 0.42157 0.43931 0.44664 0.45251 0.46024 Alpha virt. eigenvalues -- 0.48677 0.49035 0.50158 0.51704 0.53012 Alpha virt. eigenvalues -- 0.54122 0.54580 0.54962 0.55861 0.56503 Alpha virt. eigenvalues -- 0.57032 0.57903 0.58203 0.58306 0.59437 Alpha virt. eigenvalues -- 0.59482 0.59937 0.60412 0.61350 0.61610 Alpha virt. eigenvalues -- 0.62032 0.62313 0.62682 0.63522 0.63750 Alpha virt. eigenvalues -- 0.63935 0.64208 0.64463 0.65030 0.65175 Alpha virt. eigenvalues -- 0.65543 0.65768 0.66220 0.67380 0.67797 Alpha virt. eigenvalues -- 0.68679 0.69113 0.70082 0.70597 0.70946 Alpha virt. eigenvalues -- 0.71107 0.71848 0.72226 0.73241 0.73909 Alpha virt. eigenvalues -- 0.75339 0.75715 0.75784 0.76796 0.77727 Alpha virt. eigenvalues -- 0.77999 0.79032 0.79452 0.80725 0.82025 Alpha virt. eigenvalues -- 0.82424 0.82863 0.83547 0.83998 0.84122 Alpha virt. eigenvalues -- 0.84758 0.85002 0.85080 0.85614 0.86757 Alpha virt. eigenvalues -- 0.87227 0.87349 0.87617 0.88151 0.89025 Alpha virt. eigenvalues -- 0.89256 0.89389 0.90267 0.90798 0.91542 Alpha virt. eigenvalues -- 0.91961 0.92274 0.92838 0.93471 0.94176 Alpha virt. eigenvalues -- 0.94554 0.94641 0.95699 0.96110 0.97136 Alpha virt. eigenvalues -- 0.98027 0.98086 0.99330 0.99995 1.00094 Alpha virt. eigenvalues -- 1.01150 1.02130 1.02303 1.03645 1.04275 Alpha virt. eigenvalues -- 1.06014 1.06518 1.07473 1.07764 1.08094 Alpha virt. eigenvalues -- 1.08871 1.10610 1.12397 1.14840 1.16025 Alpha virt. eigenvalues -- 1.16141 1.16526 1.17195 1.17854 1.18754 Alpha virt. eigenvalues -- 1.19790 1.20990 1.22522 1.23046 1.23920 Alpha virt. eigenvalues -- 1.25265 1.26104 1.26704 1.26980 1.28355 Alpha virt. eigenvalues -- 1.28931 1.29575 1.30869 1.32916 1.33830 Alpha virt. eigenvalues -- 1.34319 1.34469 1.35567 1.37086 1.38061 Alpha virt. eigenvalues -- 1.39676 1.40206 1.40851 1.41681 1.42174 Alpha virt. eigenvalues -- 1.43097 1.43526 1.44237 1.44714 1.44931 Alpha virt. eigenvalues -- 1.45104 1.46120 1.46824 1.47116 1.48635 Alpha virt. eigenvalues -- 1.49390 1.49793 1.50346 1.51922 1.53301 Alpha virt. eigenvalues -- 1.53632 1.54809 1.55807 1.57088 1.57442 Alpha virt. eigenvalues -- 1.57729 1.58765 1.58978 1.60330 1.60749 Alpha virt. eigenvalues -- 1.61697 1.63766 1.65836 1.66671 1.69284 Alpha virt. eigenvalues -- 1.70397 1.72911 1.73265 1.74645 1.76205 Alpha virt. eigenvalues -- 1.76991 1.79890 1.81918 1.82159 1.82782 Alpha virt. eigenvalues -- 1.83450 1.84291 1.84711 1.86006 1.86719 Alpha virt. eigenvalues -- 1.87247 1.87685 1.88775 1.88910 1.89999 Alpha virt. eigenvalues -- 1.90217 1.91106 1.92020 1.93039 1.93778 Alpha virt. eigenvalues -- 1.93981 1.94804 1.95426 1.96733 1.97566 Alpha virt. eigenvalues -- 1.98683 1.99146 1.99981 2.00579 2.00593 Alpha virt. eigenvalues -- 2.01015 2.01174 2.01758 2.02296 2.03402 Alpha virt. eigenvalues -- 2.03681 2.03975 2.04309 2.04930 2.05568 Alpha virt. eigenvalues -- 2.07339 2.07836 2.09120 2.09943 2.12125 Alpha virt. eigenvalues -- 2.12434 2.13493 2.13878 2.14241 2.15158 Alpha virt. eigenvalues -- 2.16464 2.16825 2.17625 2.18293 2.18542 Alpha virt. eigenvalues -- 2.18842 2.20806 2.21482 2.22256 2.23315 Alpha virt. eigenvalues -- 2.23872 2.25434 2.28224 2.29294 2.29881 Alpha virt. eigenvalues -- 2.30421 2.31323 2.31749 2.33582 2.34024 Alpha virt. eigenvalues -- 2.34872 2.35289 2.36081 2.36532 2.37014 Alpha virt. eigenvalues -- 2.37630 2.38929 2.39667 2.39901 2.40756 Alpha virt. eigenvalues -- 2.41831 2.42314 2.43064 2.43485 2.44330 Alpha virt. eigenvalues -- 2.46344 2.46760 2.47528 2.47651 2.48381 Alpha virt. eigenvalues -- 2.48438 2.50658 2.51432 2.52140 2.53061 Alpha virt. eigenvalues -- 2.54443 2.55743 2.56076 2.56617 2.57345 Alpha virt. eigenvalues -- 2.57992 2.58443 2.59100 2.60286 2.61104 Alpha virt. eigenvalues -- 2.62723 2.64412 2.64720 2.65274 2.66141 Alpha virt. eigenvalues -- 2.66379 2.67332 2.68758 2.69297 2.70139 Alpha virt. eigenvalues -- 2.70741 2.71856 2.72401 2.73253 2.73438 Alpha virt. eigenvalues -- 2.73982 2.75626 2.75845 2.77709 2.78048 Alpha virt. eigenvalues -- 2.79009 2.80422 2.81636 2.82322 2.83079 Alpha virt. eigenvalues -- 2.84911 2.85137 2.87180 2.88699 2.89096 Alpha virt. eigenvalues -- 2.90300 2.91017 2.91869 2.93638 2.95663 Alpha virt. eigenvalues -- 2.97067 2.98364 2.99026 3.00738 3.01466 Alpha virt. eigenvalues -- 3.03342 3.04345 3.09216 3.11060 3.12950 Alpha virt. eigenvalues -- 3.13085 3.13869 3.14947 3.15604 3.19984 Alpha virt. eigenvalues -- 3.21320 3.24850 3.25246 3.26757 3.28773 Alpha virt. eigenvalues -- 3.30270 3.32235 3.33360 3.36585 3.40378 Alpha virt. eigenvalues -- 3.43310 3.44077 3.45811 3.47116 3.53219 Alpha virt. eigenvalues -- 3.54252 3.55043 3.55716 3.56679 3.58703 Alpha virt. eigenvalues -- 3.59556 3.64300 3.65727 3.83173 3.86988 Alpha virt. eigenvalues -- 3.91302 4.01734 4.09237 4.11392 4.12021 Alpha virt. eigenvalues -- 4.15711 4.16810 4.18810 4.20860 4.21057 Alpha virt. eigenvalues -- 4.24348 4.28343 4.30690 4.32246 4.36568 Alpha virt. eigenvalues -- 4.39394 4.44312 4.46103 4.48651 4.49909 Alpha virt. eigenvalues -- 4.51111 4.53208 4.58588 4.69654 4.70499 Alpha virt. eigenvalues -- 4.74175 4.81682 4.92272 4.97520 5.35400 Alpha virt. eigenvalues -- 5.82346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.307951 -0.000067 0.000000 -0.000408 -0.000010 -0.000002 2 F -0.000067 9.091773 0.000000 0.000020 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-0.001022 -0.001236 4 O 0.000000 -0.000000 -0.000000 0.000077 0.016769 0.000000 5 N -0.000000 -0.000000 -0.000000 0.000000 -0.000035 0.000000 6 N -0.000000 0.000000 0.000000 -0.000004 0.000011 -0.000000 7 N -0.000000 0.000000 0.000000 -0.000000 0.000002 -0.000000 8 N 0.000022 0.000001 -0.000000 0.009687 0.000003 0.000000 9 N -0.000001 0.000526 0.000519 -0.000001 -0.000000 0.000000 10 C 0.000000 0.000000 0.000000 -0.000000 0.000032 -0.000000 11 C -0.000000 0.000000 0.000000 -0.000000 -0.000022 -0.000000 12 C 0.000000 -0.000000 -0.000000 0.000005 0.000494 -0.000000 13 C 0.000000 0.000000 0.000000 -0.000027 -0.014238 0.000005 14 C 0.000000 0.000000 -0.000000 -0.000008 0.000436 -0.000000 15 C -0.000000 0.000000 -0.000000 0.000000 0.000042 0.000000 16 C -0.000005 -0.000000 -0.000000 -0.000146 -0.000007 0.000000 17 C 0.004769 0.000003 0.000001 0.000350 0.000000 0.000000 18 C -0.010648 -0.000174 -0.000169 -0.011667 -0.000000 -0.000000 19 C -0.000218 -0.006014 -0.006105 -0.000206 -0.000000 0.000000 20 C -0.036088 0.002857 0.002906 -0.038059 -0.000000 -0.000000 21 C 0.372431 -0.028303 0.000538 0.004826 -0.000000 -0.000000 22 C -0.032143 0.377982 0.004129 0.000527 -0.000000 -0.000000 23 C 0.003504 -0.040787 -0.041250 0.003638 0.000000 -0.000000 24 C 0.000559 0.004093 0.378843 -0.035357 0.000000 0.000000 25 C 0.004793 0.000575 -0.028860 0.376363 -0.000000 0.000000 26 C -0.000000 0.000000 0.000000 -0.000001 -0.032127 -0.000098 27 C 0.000000 -0.000000 0.000000 0.000000 0.366861 0.005995 28 C 0.000000 -0.000000 -0.000000 0.000000 -0.035771 -0.032171 29 C -0.000000 0.000000 0.000000 -0.000000 0.006017 0.370930 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000274 -0.032226 31 C 0.000000 -0.000000 0.000000 -0.000000 0.005225 0.003794 32 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000001 -0.000000 34 H -0.000000 0.000000 -0.000001 0.001432 -0.000262 -0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000024 0.000000 36 H 0.001780 -0.000001 0.000000 -0.000006 0.000000 -0.000000 37 H 0.568048 -0.004771 0.000015 -0.000138 0.000000 -0.000000 38 H -0.004771 0.553831 -0.000134 0.000014 -0.000000 0.000000 39 H 0.000015 -0.000134 0.554663 -0.004706 0.000000 -0.000000 40 H -0.000138 0.000014 -0.004706 0.559701 0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.546619 -0.000121 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000121 0.553956 43 H 0.000000 -0.000000 -0.000000 -0.000000 0.000009 -0.005400 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000026 0.000000 45 H -0.000000 0.000000 0.000000 -0.000002 -0.000016 0.000000 46 H 0.000000 -0.000000 -0.000000 0.000064 0.000072 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000003 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 0.000002 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000116 -0.000849 0.000116 0.002956 -0.000236 2 F -0.000045 0.015374 0.000146 -0.000005 -0.000002 0.000050 3 F -0.000017 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003352 -0.002346 0.011451 0.000168 0.000023 5 N 0.000000 -0.032383 -0.032880 -0.000001 0.000001 0.000000 6 N 0.000000 0.002960 0.004445 -0.000000 0.000000 -0.000000 7 N 0.000000 0.000119 -0.000222 0.000000 0.000000 -0.000000 8 N 0.000000 0.000193 0.002908 0.004180 -0.000323 0.000131 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000221 0.000109 -0.000000 -0.000000 -0.000000 11 C -0.000003 -0.001107 0.004096 -0.000000 -0.000000 0.000000 12 C 0.000006 0.365502 0.375735 0.000424 -0.000072 0.000054 13 C -0.000127 -0.029483 -0.032595 -0.006781 0.004428 -0.008930 14 C -0.000000 0.000699 -0.009981 -0.034173 -0.029679 -0.028813 15 C 0.000001 -0.000113 0.000048 0.386320 0.384242 0.383683 16 C -0.000000 0.000210 0.006040 -0.008431 -0.003439 0.005360 17 C -0.000000 0.000000 -0.000088 -0.000009 -0.000111 0.000002 18 C -0.000000 -0.000010 0.000560 0.000034 -0.000024 -0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000000 -0.000031 -0.000004 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000009 0.000000 0.000000 26 C 0.006082 -0.009631 0.005412 -0.001981 0.000061 0.007943 27 C 0.000235 -0.000196 -0.000087 0.000496 0.000015 0.000171 28 C 0.003102 0.000010 0.000001 0.000001 0.000001 -0.000093 29 C -0.030214 -0.000015 -0.000000 -0.000001 -0.000000 -0.000016 30 C 0.364990 0.000245 -0.000001 0.000004 -0.000000 -0.000037 31 C -0.028703 0.000592 0.000125 0.000062 0.000078 0.001441 32 H 0.000000 0.000005 -0.000015 -0.000000 -0.000000 -0.000000 33 H 0.000017 0.000983 -0.000084 -0.000000 0.000000 0.000000 34 H -0.000000 0.000025 0.002531 0.000078 -0.000049 -0.000036 35 H 0.000002 0.000961 0.000119 0.004909 -0.003219 -0.003417 36 H -0.000000 0.000000 -0.000001 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000002 0.000064 0.000000 -0.000000 41 H 0.000009 -0.000026 -0.000016 0.000072 0.000003 0.000002 42 H -0.005400 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.550744 0.000002 -0.000000 0.000000 -0.000000 0.000000 44 H 0.000002 0.549324 -0.021072 -0.000013 -0.000001 -0.000007 45 H -0.000000 -0.021072 0.544484 -0.000010 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000010 0.569957 -0.027564 -0.026103 47 H -0.000000 -0.000001 -0.000003 -0.027564 0.576113 -0.026620 48 H 0.000000 -0.000007 -0.000003 -0.026103 -0.026620 0.569769 Mulliken charges: 1 1 S 0.288497 2 F -0.297927 3 F -0.302168 4 O -0.599486 5 N -0.258633 6 N -0.290982 7 N -0.501870 8 N -0.515286 9 N -0.499420 10 C 0.196719 11 C 0.271988 12 C -0.070551 13 C 0.266321 14 C -0.126107 15 C -0.309262 16 C 0.090115 17 C -0.344052 18 C 0.256681 19 C 0.234973 20 C 0.096361 21 C -0.134153 22 C -0.092733 23 C 0.078494 24 C -0.089212 25 C -0.125568 26 C -0.010945 27 C -0.162429 28 C 0.343796 29 C -0.147041 30 C -0.138814 31 C 0.305066 32 H 0.132343 33 H 0.159661 34 H 0.340005 35 H 0.136749 36 H 0.177186 37 H 0.128121 38 H 0.140303 39 H 0.139611 40 H 0.133602 41 H 0.141363 42 H 0.136591 43 H 0.139319 44 H 0.153607 45 H 0.153530 46 H 0.126918 47 H 0.123040 48 H 0.125681 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.288497 2 F -0.297927 3 F -0.302168 4 O -0.259480 5 N -0.258633 6 N -0.290982 7 N -0.501870 8 N -0.515286 9 N -0.499420 10 C 0.329061 11 C 0.431648 12 C 0.236585 13 C 0.266321 14 C 0.010642 15 C 0.066378 16 C 0.090115 17 C -0.166866 18 C 0.256681 19 C 0.234973 20 C 0.096361 21 C -0.006033 22 C 0.047571 23 C 0.078494 24 C 0.050399 25 C 0.008034 26 C -0.010945 27 C -0.021066 28 C 0.343796 29 C -0.010450 30 C 0.000504 31 C 0.305066 APT charges: 1 1 S -0.166057 2 F -0.659478 3 F -0.666647 4 O -0.956273 5 N -0.350319 6 N -0.321461 7 N -0.666340 8 N -0.790054 9 N -0.599400 10 C 0.311254 11 C 0.416140 12 C 0.306688 13 C 0.671804 14 C -0.003733 15 C -0.006466 16 C 0.515305 17 C -0.070697 18 C 0.159856 19 C 0.492652 20 C 0.340189 21 C -0.206800 22 C 0.062867 23 C -0.128626 24 C 0.081648 25 C -0.221389 26 C -0.034902 27 C -0.148090 28 C 0.680435 29 C -0.099256 30 C -0.047632 31 C 0.529488 32 H 0.068969 33 H 0.111170 34 H 0.566891 35 H 0.028545 36 H 0.135259 37 H 0.064694 38 H 0.065567 39 H 0.064580 40 H 0.091525 41 H 0.141938 42 H 0.086265 43 H 0.085706 44 H 0.038281 45 H 0.015807 46 H 0.024588 47 H -0.006242 48 H -0.008250 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.166057 2 F -0.659478 3 F -0.666647 4 O -0.389382 5 N -0.350319 6 N -0.321461 7 N -0.666340 8 N -0.790054 9 N -0.599400 10 C 0.380223 11 C 0.527310 12 C 0.360776 13 C 0.671804 14 C 0.024812 15 C 0.003630 16 C 0.515305 17 C 0.064562 18 C 0.159856 19 C 0.492652 20 C 0.340189 21 C -0.142107 22 C 0.128435 23 C -0.128626 24 C 0.146229 25 C -0.129864 26 C -0.034902 27 C -0.006152 28 C 0.680435 29 C -0.012992 30 C 0.038073 31 C 0.529488 Electronic spatial extent (au): = 99901.9083 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.3093 Y= 0.6035 Z= -2.9159 Tot= 11.6947 Quadrupole moment (field-independent basis, Debye-Ang): XX= -200.0192 YY= -194.2558 ZZ= -228.0657 XY= -92.5121 XZ= -85.2004 YZ= -6.5192 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4277 YY= 13.1911 ZZ= -20.6188 XY= -92.5121 XZ= -85.2004 YZ= -6.5192 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -292.0146 YYY= -5049.6256 ZZZ= -3836.6679 XYY= -959.5327 XXY= -1669.3846 XXZ= -1204.1060 XZZ= -949.6531 YZZ= -1538.5077 YYZ= -1193.6528 XYZ= -533.7025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4073.7868 YYYY= -92595.0758 ZZZZ= -58014.2260 XXXY= -2152.4138 XXXZ= -2755.5599 YYYX= -11260.1541 YYYZ= -26936.9003 ZZZX= -11857.4559 ZZZY= -23633.8880 XXYY= -16041.4577 XXZZ= -10787.8070 YYZZ= -21466.5115 XXYZ= -8409.7838 YYXZ= -4755.2607 ZZXY= -5143.6380 N-N= 3.121453443906D+03 E-N=-1.044331392147D+04 KE= 1.781592588802D+03 Exact polarizability: 395.715 -67.539 246.117 37.506 -86.641 412.434 Approx polarizability: 385.951 -66.146 240.427 18.222 -65.868 369.794 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0008 0.0008 0.0011 1.4169 2.7233 6.0064 Low frequencies --- 14.7465 25.0046 30.1031 Diagonal vibrational polarizability: 77.7688645 87.2336390 99.0029631 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 14.6054 24.9780 30.0965 Red. masses -- 8.7889 6.8306 4.8679 Frc consts -- 0.0011 0.0025 0.0026 IR Inten -- 0.2797 0.2487 0.2751 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.12 -0.07 -0.01 0.09 0.04 0.03 0.03 -0.01 2 9 0.01 0.07 0.06 -0.04 -0.06 -0.11 -0.03 -0.06 0.03 3 9 -0.07 0.05 -0.04 0.09 -0.04 0.07 0.01 0.17 -0.01 4 8 -0.04 -0.06 -0.06 -0.04 0.05 0.04 0.02 -0.05 -0.05 5 7 0.07 -0.11 0.06 -0.06 -0.00 0.06 -0.00 -0.05 -0.01 6 7 0.03 -0.18 0.09 -0.18 0.01 0.20 0.03 -0.07 -0.05 7 7 0.17 -0.21 0.11 0.06 -0.11 0.15 -0.03 -0.02 -0.01 8 7 -0.03 -0.00 -0.03 -0.03 0.01 -0.02 0.01 -0.06 -0.03 9 7 0.08 0.28 0.04 0.10 0.00 -0.15 -0.05 0.01 0.07 10 6 0.09 -0.24 0.12 -0.10 -0.05 0.25 0.01 -0.05 -0.05 11 6 0.16 -0.14 0.07 0.08 -0.08 0.03 -0.04 -0.02 0.01 12 6 0.03 -0.05 0.02 -0.09 0.04 -0.04 0.01 -0.07 0.00 13 6 -0.02 -0.02 -0.02 -0.05 0.02 -0.01 0.01 -0.05 -0.02 14 6 -0.04 0.01 -0.03 -0.04 0.00 -0.01 0.02 -0.07 -0.03 15 6 -0.08 0.03 -0.07 -0.01 -0.01 0.01 0.05 -0.07 -0.02 16 6 -0.04 -0.03 -0.04 -0.04 0.02 -0.00 0.02 -0.05 -0.03 17 6 -0.05 -0.11 -0.06 0.01 0.10 0.03 0.03 0.06 0.01 18 6 -0.03 -0.04 -0.04 -0.01 0.05 -0.00 0.01 0.00 -0.01 19 6 0.06 0.22 0.02 0.08 0.01 -0.12 -0.03 0.01 0.05 20 6 -0.02 0.01 -0.03 0.01 0.03 -0.03 0.01 0.01 0.01 21 6 -0.03 0.01 -0.03 0.08 0.11 -0.01 0.08 0.20 0.03 22 6 -0.01 0.07 -0.02 0.11 0.10 -0.04 0.06 0.20 0.04 23 6 0.03 0.14 0.00 0.05 0.02 -0.09 -0.02 0.01 0.03 24 6 0.04 0.14 0.01 -0.03 -0.06 -0.11 -0.09 -0.18 0.01 25 6 0.02 0.08 -0.01 -0.05 -0.05 -0.08 -0.08 -0.18 -0.00 26 6 -0.03 0.02 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 27 6 -0.04 0.01 -0.03 0.02 -0.01 0.03 0.01 0.05 -0.02 28 6 -0.05 0.06 -0.02 0.05 -0.04 0.02 -0.00 0.11 -0.00 29 6 -0.03 0.11 0.02 0.06 -0.08 -0.03 -0.02 0.11 0.03 30 6 -0.01 0.11 0.05 0.02 -0.08 -0.07 -0.03 0.05 0.04 31 6 -0.01 0.07 0.03 -0.01 -0.05 -0.07 -0.03 -0.01 0.02 32 1 0.08 -0.30 0.14 -0.16 -0.05 0.37 0.02 -0.05 -0.07 33 1 0.20 -0.09 0.05 0.19 -0.11 -0.08 -0.06 -0.01 0.05 34 1 -0.03 -0.05 -0.05 -0.06 0.04 0.03 0.03 -0.06 -0.05 35 1 -0.03 0.03 -0.00 -0.04 -0.01 -0.03 0.01 -0.08 -0.04 36 1 -0.05 -0.15 -0.08 0.03 0.13 0.05 0.04 0.10 0.02 37 1 -0.06 -0.04 -0.05 0.13 0.17 0.02 0.15 0.35 0.03 38 1 -0.02 0.07 -0.02 0.17 0.16 -0.03 0.12 0.35 0.06 39 1 0.07 0.20 0.02 -0.07 -0.13 -0.14 -0.16 -0.33 0.01 40 1 0.03 0.08 -0.01 -0.11 -0.11 -0.09 -0.13 -0.33 -0.02 41 1 -0.06 -0.02 -0.06 0.02 0.01 0.07 0.02 0.06 -0.04 42 1 -0.03 0.14 0.03 0.08 -0.10 -0.03 -0.02 0.15 0.04 43 1 0.00 0.15 0.08 0.02 -0.11 -0.12 -0.05 0.04 0.06 44 1 0.06 0.00 0.02 -0.05 0.06 -0.13 -0.00 -0.08 0.03 45 1 -0.01 -0.07 0.01 -0.19 0.07 -0.04 0.04 -0.09 -0.00 46 1 -0.10 0.00 -0.09 -0.00 0.01 0.02 0.05 -0.07 -0.00 47 1 -0.10 0.05 -0.08 -0.00 -0.02 0.01 0.05 -0.08 -0.04 48 1 -0.08 0.07 -0.06 -0.01 -0.03 0.00 0.07 -0.08 -0.03 4 5 6 A A A Frequencies -- 34.1677 37.0532 48.5911 Red. masses -- 6.9689 8.7287 6.5164 Frc consts -- 0.0048 0.0071 0.0091 IR Inten -- 2.2924 0.5563 0.7651 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.02 0.02 -0.03 0.04 0.07 0.04 0.21 0.03 2 9 0.09 0.08 0.02 -0.10 -0.16 -0.08 0.02 -0.03 0.02 3 9 0.09 -0.10 0.11 0.20 0.27 0.16 -0.01 0.01 -0.05 4 8 -0.06 -0.08 0.05 -0.06 -0.05 0.01 0.01 -0.09 -0.05 5 7 -0.01 -0.00 -0.00 -0.00 -0.03 -0.08 -0.02 -0.08 0.04 6 7 0.09 -0.04 -0.13 0.00 -0.02 -0.08 0.04 -0.15 -0.05 7 7 -0.12 0.11 -0.03 0.06 -0.15 -0.21 -0.12 0.08 0.18 8 7 -0.08 -0.03 -0.00 -0.04 0.01 0.04 -0.03 -0.10 -0.05 9 7 0.15 0.15 -0.12 0.04 -0.02 -0.05 0.04 0.07 -0.03 10 6 0.02 0.03 -0.14 0.04 -0.09 -0.16 -0.02 -0.06 0.03 11 6 -0.13 0.09 0.06 0.03 -0.11 -0.16 -0.11 0.06 0.17 12 6 0.01 -0.04 0.06 -0.02 -0.00 -0.03 0.00 -0.11 0.01 13 6 -0.02 -0.03 0.05 -0.05 -0.03 0.00 0.02 -0.08 -0.03 14 6 -0.06 0.03 0.02 -0.06 -0.01 0.04 0.02 -0.09 -0.05 15 6 -0.13 0.05 -0.01 -0.10 -0.02 0.05 0.06 -0.11 -0.02 16 6 -0.08 -0.01 0.01 -0.04 0.02 0.05 -0.00 -0.03 -0.04 17 6 -0.07 -0.06 0.00 -0.02 0.04 0.06 0.02 0.20 0.04 18 6 -0.08 -0.05 -0.01 -0.03 0.02 0.04 -0.01 0.03 -0.00 19 6 0.09 0.10 -0.10 0.03 -0.01 -0.03 0.02 0.04 -0.03 20 6 -0.05 -0.05 -0.03 -0.01 0.01 0.03 -0.02 0.00 -0.01 21 6 0.02 0.03 -0.01 -0.04 -0.11 0.02 -0.07 -0.12 -0.02 22 6 0.07 0.07 -0.03 -0.03 -0.12 -0.00 -0.06 -0.11 -0.03 23 6 0.03 0.03 -0.07 0.01 -0.00 -0.01 -0.00 0.02 -0.02 24 6 -0.05 -0.06 -0.09 0.04 0.12 0.00 0.04 0.13 -0.01 25 6 -0.09 -0.10 -0.07 0.03 0.12 0.02 0.03 0.11 -0.00 26 6 0.03 -0.02 0.05 -0.03 -0.04 0.00 0.01 -0.04 -0.02 27 6 0.03 -0.07 0.08 0.04 0.07 0.07 0.01 -0.03 -0.04 28 6 0.09 -0.06 0.09 0.11 0.14 0.09 -0.00 0.00 -0.03 29 6 0.14 -0.00 0.07 0.09 0.10 0.06 -0.00 0.02 -0.00 30 6 0.14 0.04 0.05 0.01 -0.02 -0.00 0.01 0.01 0.02 31 6 0.08 0.03 0.04 -0.04 -0.07 -0.03 0.01 -0.02 0.01 32 1 0.07 0.03 -0.23 0.05 -0.11 -0.18 -0.00 -0.08 -0.01 33 1 -0.22 0.13 0.16 0.04 -0.14 -0.18 -0.17 0.14 0.27 34 1 -0.09 -0.08 0.05 -0.06 -0.03 0.02 0.01 -0.11 -0.06 35 1 -0.03 0.08 0.04 -0.06 0.00 0.04 0.02 -0.10 -0.09 36 1 -0.07 -0.07 0.00 -0.01 0.06 0.07 0.04 0.34 0.08 37 1 0.05 0.07 0.01 -0.08 -0.20 0.03 -0.11 -0.22 -0.02 38 1 0.13 0.14 -0.02 -0.06 -0.21 -0.01 -0.10 -0.20 -0.04 39 1 -0.08 -0.09 -0.12 0.08 0.21 -0.01 0.08 0.22 -0.00 40 1 -0.15 -0.16 -0.08 0.05 0.21 0.03 0.06 0.20 0.01 41 1 -0.01 -0.11 0.09 0.06 0.12 0.10 0.01 -0.04 -0.06 42 1 0.19 0.00 0.08 0.15 0.16 0.08 -0.01 0.05 0.01 43 1 0.18 0.08 0.03 -0.00 -0.05 -0.03 0.01 0.02 0.04 44 1 -0.01 -0.05 0.10 -0.01 0.00 -0.04 -0.01 -0.12 0.03 45 1 0.07 -0.05 0.06 -0.01 0.04 -0.02 0.01 -0.15 -0.00 46 1 -0.15 0.01 -0.03 -0.11 -0.03 0.05 0.05 -0.11 0.04 47 1 -0.15 0.09 -0.02 -0.11 0.00 0.07 0.05 -0.11 -0.04 48 1 -0.12 0.08 -0.00 -0.10 -0.03 0.05 0.11 -0.14 -0.02 7 8 9 A A A Frequencies -- 61.6967 69.6980 78.3727 Red. masses -- 8.0388 5.8496 6.0782 Frc consts -- 0.0180 0.0167 0.0220 IR Inten -- 3.1766 0.3101 0.5463 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.14 0.02 -0.01 -0.02 -0.01 0.07 0.04 0.10 2 9 0.03 0.03 0.07 0.08 0.11 0.07 -0.01 0.07 -0.10 3 9 -0.05 -0.01 -0.03 -0.03 -0.07 -0.01 0.03 -0.04 0.01 4 8 0.05 0.04 0.04 -0.01 -0.05 -0.00 -0.08 -0.02 -0.06 5 7 0.00 0.03 -0.01 -0.07 -0.04 -0.02 -0.04 -0.01 -0.04 6 7 -0.06 0.19 0.12 -0.11 0.08 0.07 -0.07 -0.02 -0.01 7 7 0.04 -0.07 -0.17 -0.07 -0.08 -0.11 -0.04 0.02 0.04 8 7 -0.03 -0.14 -0.03 -0.01 -0.01 -0.01 0.03 -0.06 -0.06 9 7 0.12 0.30 0.06 -0.04 -0.15 -0.06 -0.08 0.04 0.24 10 6 -0.03 0.12 0.02 -0.11 0.05 0.01 -0.07 -0.00 0.04 11 6 0.06 -0.13 -0.18 -0.05 -0.14 -0.13 -0.03 0.01 -0.01 12 6 0.01 0.01 0.02 -0.05 -0.08 0.01 -0.05 0.01 -0.07 13 6 0.03 0.01 0.03 -0.02 -0.07 -0.01 -0.07 -0.00 -0.05 14 6 0.05 -0.02 -0.00 -0.01 -0.10 -0.04 -0.09 0.04 0.01 15 6 0.11 -0.03 0.01 0.06 -0.12 -0.01 -0.25 0.10 -0.05 16 6 0.02 -0.02 -0.01 -0.02 -0.06 -0.02 0.01 -0.01 0.01 17 6 -0.02 0.03 -0.01 0.01 0.06 0.02 0.11 -0.02 0.03 18 6 -0.05 -0.12 -0.03 0.01 0.06 0.02 0.09 -0.06 -0.04 19 6 0.04 0.11 0.03 -0.01 -0.05 -0.03 -0.01 -0.01 0.13 20 6 -0.08 -0.18 -0.04 0.03 0.09 0.02 0.09 -0.07 -0.04 21 6 -0.09 -0.18 -0.04 0.04 0.08 0.02 0.05 -0.05 -0.05 22 6 -0.07 -0.12 -0.02 0.03 0.05 0.01 0.02 -0.04 -0.00 23 6 -0.04 -0.06 -0.01 0.02 0.04 -0.00 0.04 -0.04 0.05 24 6 -0.05 -0.12 -0.01 0.03 0.09 0.00 0.08 -0.07 0.06 25 6 -0.08 -0.18 -0.03 0.04 0.12 0.01 0.11 -0.08 0.01 26 6 0.02 0.01 0.03 -0.01 -0.04 0.00 -0.05 -0.01 -0.06 27 6 -0.00 -0.00 0.00 -0.04 -0.09 -0.02 -0.04 -0.04 -0.04 28 6 -0.03 0.01 0.00 0.01 -0.01 0.01 0.03 -0.00 -0.02 29 6 -0.03 0.03 0.03 0.10 0.15 0.07 0.09 0.08 -0.02 30 6 -0.01 0.04 0.05 0.13 0.19 0.09 0.08 0.10 -0.05 31 6 0.01 0.03 0.05 0.06 0.08 0.05 0.01 0.05 -0.07 32 1 -0.07 0.22 0.08 -0.14 0.13 0.05 -0.08 -0.00 0.07 33 1 0.13 -0.27 -0.31 -0.01 -0.25 -0.21 -0.00 0.02 -0.02 34 1 0.02 -0.03 -0.00 -0.01 -0.05 -0.01 -0.08 -0.04 -0.07 35 1 0.04 -0.04 -0.03 -0.01 -0.12 -0.08 -0.08 0.10 0.11 36 1 -0.03 0.08 0.00 0.03 0.11 0.04 0.16 -0.01 0.06 37 1 -0.10 -0.20 -0.05 0.03 0.07 0.03 0.04 -0.04 -0.08 38 1 -0.06 -0.09 -0.02 0.03 0.02 0.01 -0.02 -0.02 -0.01 39 1 -0.04 -0.09 -0.00 0.03 0.10 -0.01 0.10 -0.07 0.09 40 1 -0.08 -0.20 -0.03 0.04 0.14 0.02 0.15 -0.10 0.02 41 1 -0.00 -0.01 -0.02 -0.09 -0.19 -0.06 -0.09 -0.09 -0.03 42 1 -0.04 0.03 0.03 0.14 0.23 0.10 0.15 0.12 -0.00 43 1 -0.01 0.05 0.07 0.19 0.31 0.14 0.13 0.16 -0.05 44 1 -0.01 -0.01 0.05 -0.08 -0.11 0.04 -0.04 0.02 -0.09 45 1 0.06 0.01 0.03 -0.00 -0.10 0.00 -0.08 0.02 -0.07 46 1 0.12 -0.00 0.04 0.06 -0.10 0.04 -0.26 0.05 -0.19 47 1 0.12 -0.05 -0.02 0.06 -0.13 -0.04 -0.25 0.13 0.01 48 1 0.13 -0.03 0.00 0.10 -0.14 -0.02 -0.35 0.16 -0.04 10 11 12 A A A Frequencies -- 93.6610 109.2655 143.1683 Red. masses -- 5.3014 5.8024 5.7985 Frc consts -- 0.0274 0.0408 0.0700 IR Inten -- 0.0804 0.2100 5.3523 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.01 0.00 -0.02 -0.05 0.01 0.06 0.00 -0.05 2 9 0.01 -0.09 0.03 -0.01 0.01 -0.09 0.04 0.07 -0.01 3 9 0.00 0.08 -0.07 -0.01 -0.00 -0.08 0.02 0.02 -0.02 4 8 -0.00 -0.17 -0.07 0.01 0.04 -0.05 0.01 0.01 -0.03 5 7 0.13 -0.07 -0.06 -0.00 0.02 -0.09 -0.06 0.00 0.05 6 7 0.07 0.12 0.08 -0.04 -0.05 -0.07 -0.04 -0.00 0.03 7 7 -0.01 0.15 0.08 0.03 0.05 0.08 -0.04 -0.06 -0.04 8 7 -0.02 0.02 0.03 0.03 0.11 0.12 0.05 -0.08 -0.00 9 7 0.02 -0.02 -0.05 0.17 0.07 -0.08 0.24 -0.07 -0.22 10 6 -0.02 0.25 0.16 -0.02 -0.04 0.03 -0.03 -0.04 -0.03 11 6 0.08 -0.04 -0.06 0.03 0.08 0.01 -0.06 -0.03 0.01 12 6 0.14 -0.09 -0.03 -0.03 0.06 -0.13 -0.03 -0.03 0.03 13 6 0.04 -0.09 -0.03 -0.01 0.00 -0.06 0.01 0.01 -0.01 14 6 -0.02 0.02 0.02 0.02 -0.02 0.04 0.01 0.01 -0.02 15 6 -0.19 0.04 0.00 0.06 -0.11 0.16 -0.13 0.14 -0.18 16 6 -0.02 0.02 0.02 0.03 0.06 0.08 0.07 -0.08 -0.04 17 6 -0.03 -0.01 0.01 -0.04 -0.04 0.03 0.02 0.06 -0.01 18 6 -0.03 0.01 0.02 -0.02 0.04 0.09 0.02 -0.01 0.02 19 6 -0.00 -0.00 -0.02 0.04 -0.01 0.01 0.02 -0.02 0.05 20 6 -0.02 0.02 0.02 -0.05 -0.02 0.10 -0.03 0.00 0.09 21 6 -0.01 0.02 0.02 -0.04 -0.05 0.10 -0.06 0.01 0.10 22 6 -0.01 0.01 0.01 -0.03 -0.08 0.08 -0.08 0.01 0.13 23 6 -0.01 0.01 0.00 -0.04 -0.08 0.05 -0.07 -0.00 0.16 24 6 -0.02 0.02 -0.00 -0.08 -0.09 0.05 -0.05 -0.01 0.16 25 6 -0.03 0.02 0.01 -0.08 -0.06 0.07 -0.02 -0.01 0.14 26 6 0.02 -0.08 -0.03 -0.04 -0.04 -0.09 0.02 0.04 -0.01 27 6 0.02 -0.04 -0.06 -0.05 -0.06 -0.10 0.03 0.05 -0.01 28 6 -0.00 0.02 -0.04 0.01 0.02 -0.07 0.01 0.01 -0.02 29 6 -0.02 0.02 -0.00 0.08 0.15 -0.03 -0.02 -0.05 -0.05 30 6 -0.02 -0.03 0.02 0.08 0.14 -0.03 -0.02 -0.04 -0.04 31 6 0.01 -0.07 0.00 0.01 0.03 -0.07 0.02 0.03 -0.02 32 1 -0.09 0.41 0.27 -0.03 -0.08 0.07 -0.01 -0.04 -0.06 33 1 0.12 -0.17 -0.15 0.06 0.14 0.01 -0.07 -0.04 0.01 34 1 -0.00 -0.14 -0.06 0.06 0.11 -0.00 0.03 -0.01 -0.04 35 1 0.03 0.10 0.07 -0.01 -0.07 -0.01 0.02 0.07 0.11 36 1 -0.04 -0.03 0.00 -0.07 -0.11 -0.00 0.00 0.12 -0.00 37 1 -0.01 0.01 0.03 -0.03 -0.04 0.12 -0.07 0.01 0.07 38 1 0.00 0.01 0.01 -0.02 -0.09 0.08 -0.12 0.02 0.13 39 1 -0.02 0.02 -0.01 -0.09 -0.10 0.03 -0.05 -0.02 0.19 40 1 -0.03 0.02 0.01 -0.09 -0.05 0.07 0.01 -0.02 0.14 41 1 0.03 -0.04 -0.09 -0.08 -0.12 -0.12 0.04 0.07 0.00 42 1 -0.03 0.06 0.01 0.14 0.23 0.01 -0.05 -0.10 -0.07 43 1 -0.03 -0.02 0.05 0.12 0.22 0.00 -0.03 -0.07 -0.06 44 1 0.12 -0.09 0.03 0.01 0.07 -0.22 -0.05 -0.05 0.05 45 1 0.20 -0.10 -0.02 -0.10 0.11 -0.12 -0.02 -0.07 0.02 46 1 -0.26 -0.07 -0.05 0.07 -0.08 0.24 -0.09 0.12 -0.41 47 1 -0.25 0.13 0.03 0.07 -0.11 0.19 -0.09 0.11 -0.12 48 1 -0.21 0.05 0.01 0.09 -0.21 0.13 -0.30 0.29 -0.13 13 14 15 A A A Frequencies -- 155.8322 163.0148 176.8645 Red. masses -- 8.2792 7.9492 7.4485 Frc consts -- 0.1185 0.1245 0.1373 IR Inten -- 8.5943 1.1449 2.1488 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.06 0.01 -0.03 0.06 0.08 0.01 -0.04 -0.02 2 9 0.17 0.29 0.06 0.07 0.25 -0.03 -0.19 0.09 -0.14 3 9 0.11 0.17 0.04 0.08 0.12 0.05 0.01 -0.13 0.23 4 8 -0.01 -0.07 -0.08 -0.03 0.01 -0.04 -0.07 -0.04 -0.12 5 7 -0.04 -0.06 0.04 0.05 -0.01 -0.07 0.14 -0.10 -0.03 6 7 -0.03 -0.02 0.04 0.02 -0.00 -0.03 0.15 0.02 0.01 7 7 -0.08 -0.05 -0.03 0.03 0.05 0.04 0.01 0.08 0.03 8 7 0.03 0.19 0.05 -0.08 -0.18 -0.02 0.02 -0.02 -0.05 9 7 0.01 0.16 0.11 -0.02 -0.21 -0.07 0.07 0.05 -0.04 10 6 -0.05 -0.01 0.00 0.01 0.03 0.03 0.07 0.12 0.04 11 6 -0.07 -0.09 -0.00 0.05 0.02 -0.03 0.07 -0.05 -0.02 12 6 -0.01 -0.09 0.04 0.02 0.02 -0.05 0.10 -0.05 0.07 13 6 -0.01 -0.03 -0.03 -0.04 0.01 -0.03 -0.07 0.01 -0.00 14 6 -0.02 -0.01 -0.01 -0.02 -0.03 0.02 -0.03 -0.05 -0.04 15 6 -0.03 -0.08 0.08 0.10 -0.11 0.12 0.15 -0.05 -0.06 16 6 -0.01 0.06 0.02 -0.04 -0.02 0.04 -0.01 -0.06 -0.05 17 6 0.04 0.07 0.04 -0.07 -0.16 -0.01 0.06 0.08 0.01 18 6 0.06 0.16 0.05 -0.09 -0.23 -0.03 0.05 0.06 -0.01 19 6 -0.01 -0.05 -0.02 0.04 0.06 0.04 -0.03 -0.03 0.02 20 6 0.05 0.09 0.01 -0.06 -0.14 -0.01 0.04 0.05 -0.00 21 6 0.03 -0.00 0.01 -0.02 -0.03 0.01 -0.00 0.03 -0.01 22 6 -0.01 -0.13 -0.03 0.05 0.14 0.05 -0.06 -0.04 0.01 23 6 -0.03 -0.15 -0.06 0.07 0.18 0.08 -0.06 -0.06 0.03 24 6 -0.04 -0.11 -0.06 0.06 0.12 0.07 -0.02 -0.05 0.04 25 6 0.00 0.02 -0.02 0.00 -0.05 0.03 0.03 0.01 0.02 26 6 0.00 0.01 -0.02 -0.06 0.00 -0.04 -0.16 0.09 0.02 27 6 0.01 0.02 -0.02 -0.05 -0.01 -0.04 -0.13 0.06 0.10 28 6 0.01 -0.01 -0.03 -0.01 -0.00 -0.03 -0.04 -0.01 0.10 29 6 -0.09 -0.18 -0.11 -0.05 -0.10 -0.09 0.02 0.00 0.02 30 6 -0.07 -0.14 -0.10 -0.04 -0.06 -0.10 -0.02 0.04 -0.05 31 6 0.03 0.04 -0.02 -0.02 0.05 -0.06 -0.13 0.08 -0.04 32 1 -0.05 0.03 -0.01 -0.01 0.05 0.07 0.04 0.23 0.07 33 1 -0.09 -0.13 -0.01 0.07 0.02 -0.04 0.05 -0.12 -0.04 34 1 0.02 -0.01 -0.04 -0.03 -0.04 -0.07 -0.03 -0.06 -0.12 35 1 -0.01 -0.02 -0.06 -0.04 -0.08 -0.05 -0.07 -0.12 -0.07 36 1 0.05 0.02 0.03 -0.07 -0.16 -0.01 0.08 0.13 0.03 37 1 0.06 0.02 0.03 -0.05 -0.07 -0.02 -0.00 0.05 -0.02 38 1 -0.00 -0.17 -0.04 0.05 0.21 0.05 -0.09 -0.05 0.00 39 1 -0.06 -0.14 -0.09 0.09 0.17 0.10 -0.03 -0.07 0.05 40 1 -0.00 0.06 -0.02 -0.00 -0.11 0.03 0.06 0.02 0.03 41 1 0.04 0.07 -0.00 -0.05 0.01 -0.01 -0.18 0.05 0.16 42 1 -0.14 -0.28 -0.14 -0.05 -0.14 -0.11 0.08 -0.03 0.01 43 1 -0.10 -0.19 -0.12 -0.04 -0.07 -0.12 0.02 0.04 -0.13 44 1 -0.04 -0.11 0.11 0.03 0.04 -0.04 0.09 0.01 0.20 45 1 0.05 -0.16 0.02 0.03 0.03 -0.04 0.20 -0.09 0.07 46 1 -0.10 -0.14 0.21 0.08 -0.09 0.29 0.22 0.06 -0.02 47 1 -0.10 0.00 0.04 0.08 -0.10 0.08 0.22 -0.16 -0.10 48 1 0.10 -0.16 0.06 0.22 -0.21 0.09 0.17 -0.05 -0.05 16 17 18 A A A Frequencies -- 191.9211 205.4149 222.9222 Red. masses -- 4.4428 3.4054 1.3665 Frc consts -- 0.0964 0.0847 0.0400 IR Inten -- 1.6418 6.4596 0.6625 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.03 0.02 -0.04 -0.01 -0.02 -0.02 -0.02 -0.01 2 9 -0.06 -0.04 -0.14 -0.01 0.03 -0.07 -0.00 0.00 -0.00 3 9 -0.03 -0.08 -0.08 -0.00 0.00 -0.04 -0.01 -0.01 -0.01 4 8 0.03 -0.03 -0.10 0.01 0.01 -0.02 -0.00 0.01 0.02 5 7 -0.03 -0.02 0.17 0.01 -0.01 0.02 0.00 0.02 -0.03 6 7 0.04 0.03 0.11 0.03 0.01 0.02 -0.01 0.00 -0.02 7 7 -0.07 -0.07 -0.07 -0.00 -0.00 -0.01 0.02 0.01 0.01 8 7 0.00 0.06 0.03 -0.04 -0.06 0.07 -0.03 -0.05 -0.01 9 7 -0.01 -0.04 -0.00 -0.07 -0.02 0.14 0.01 -0.00 0.04 10 6 0.01 0.01 -0.04 0.01 0.01 -0.00 0.00 -0.00 0.00 11 6 -0.10 -0.09 0.07 -0.00 -0.01 0.01 0.02 0.02 -0.01 12 6 0.03 -0.10 0.14 0.02 -0.02 0.02 -0.01 0.02 -0.02 13 6 0.04 0.02 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 14 6 0.02 0.05 0.02 0.01 -0.02 0.01 0.00 -0.02 -0.02 15 6 -0.03 -0.02 0.12 0.05 0.06 -0.10 -0.01 0.01 -0.05 16 6 0.01 0.08 0.04 -0.01 -0.07 0.01 -0.02 -0.05 -0.02 17 6 -0.03 -0.08 -0.02 -0.08 0.07 0.06 -0.01 0.05 0.02 18 6 -0.02 -0.03 -0.00 -0.08 0.00 0.10 -0.01 0.01 0.02 19 6 0.01 0.02 0.01 0.09 -0.02 -0.03 0.03 -0.02 0.00 20 6 -0.01 -0.04 -0.00 -0.07 -0.01 0.10 -0.01 0.01 0.03 21 6 -0.01 -0.02 -0.00 0.04 -0.05 0.12 0.02 -0.01 0.03 22 6 0.01 0.02 0.01 0.13 -0.04 0.03 0.03 -0.02 0.01 23 6 0.02 0.04 0.01 0.11 -0.01 -0.05 0.03 -0.02 0.00 24 6 0.01 0.02 0.01 0.00 0.02 -0.07 0.00 -0.00 -0.00 25 6 -0.01 -0.02 0.00 -0.08 0.02 0.02 -0.01 0.01 0.02 26 6 0.03 0.10 -0.01 0.00 0.03 -0.02 0.01 0.02 0.01 27 6 0.05 0.13 -0.01 0.01 0.04 -0.02 0.01 0.03 0.01 28 6 0.03 0.05 -0.04 0.01 0.02 -0.03 0.00 0.01 0.00 29 6 0.04 0.04 -0.06 0.01 0.01 -0.05 -0.01 -0.00 -0.00 30 6 0.04 0.04 -0.06 0.01 0.01 -0.05 -0.00 0.00 -0.00 31 6 0.01 0.04 -0.06 0.01 0.02 -0.04 0.00 0.01 0.00 32 1 0.06 0.05 -0.13 0.02 0.03 -0.01 -0.00 -0.01 0.02 33 1 -0.16 -0.15 0.09 -0.01 -0.03 0.01 0.04 0.04 -0.02 34 1 0.07 -0.03 -0.09 0.03 0.02 -0.01 -0.02 -0.01 0.00 35 1 0.04 0.06 -0.01 -0.00 -0.03 0.05 0.01 -0.01 -0.01 36 1 -0.04 -0.15 -0.04 -0.11 0.14 0.06 -0.01 0.10 0.04 37 1 -0.01 -0.02 -0.00 0.05 -0.10 0.20 0.02 -0.02 0.06 38 1 0.02 0.04 0.01 0.21 -0.08 0.04 0.04 -0.03 0.02 39 1 0.02 0.03 0.01 -0.02 0.05 -0.17 -0.01 -0.00 -0.03 40 1 -0.01 -0.03 -0.00 -0.16 0.04 0.01 -0.02 0.02 0.02 41 1 0.06 0.14 -0.00 0.01 0.04 -0.02 0.02 0.03 0.01 42 1 0.02 -0.00 -0.07 0.01 -0.00 -0.05 -0.02 -0.02 -0.01 43 1 0.02 0.00 -0.08 0.01 0.01 -0.05 -0.01 -0.01 -0.00 44 1 -0.03 -0.12 0.26 0.01 -0.01 0.05 0.00 0.02 -0.05 45 1 0.11 -0.24 0.11 0.03 -0.04 0.02 -0.02 0.05 -0.01 46 1 -0.21 -0.20 0.37 0.26 0.27 -0.43 -0.30 -0.30 0.30 47 1 -0.20 0.20 -0.04 0.26 -0.19 0.08 -0.30 0.32 -0.43 48 1 0.29 -0.10 0.09 -0.33 0.17 -0.07 0.53 0.03 -0.05 19 20 21 A A A Frequencies -- 228.8183 257.6658 276.9878 Red. masses -- 6.8783 6.1313 7.6444 Frc consts -- 0.2122 0.2398 0.3456 IR Inten -- 2.4469 0.2443 1.0566 Atom AN X Y Z X Y Z X Y Z 1 16 -0.13 -0.07 0.20 -0.01 0.04 -0.04 -0.11 0.11 -0.12 2 9 0.06 -0.05 -0.04 0.02 -0.01 0.07 0.01 -0.06 0.04 3 9 -0.03 0.02 -0.18 -0.07 -0.13 -0.01 0.03 0.06 0.02 4 8 -0.09 -0.03 0.08 -0.09 -0.11 -0.04 -0.12 -0.08 0.02 5 7 0.03 0.01 0.03 -0.01 -0.08 -0.19 -0.00 0.00 0.06 6 7 0.04 0.03 0.02 -0.09 -0.09 -0.11 0.02 0.02 0.04 7 7 0.02 0.01 -0.01 -0.03 0.02 0.06 -0.02 -0.02 -0.02 8 7 -0.14 -0.06 -0.08 0.01 0.09 0.02 -0.07 0.20 -0.05 9 7 0.08 0.04 -0.05 0.03 -0.05 0.04 0.17 -0.11 0.13 10 6 0.04 0.03 -0.01 -0.10 -0.02 0.05 0.01 0.01 -0.01 11 6 0.02 0.01 0.01 0.03 -0.03 -0.11 -0.03 -0.02 0.04 12 6 0.00 0.02 0.03 -0.03 -0.02 -0.08 -0.00 0.00 0.02 13 6 -0.04 0.02 0.02 -0.03 -0.02 -0.03 -0.04 0.03 -0.01 14 6 -0.10 -0.00 -0.03 -0.03 0.01 -0.04 -0.06 0.09 -0.08 15 6 0.16 0.02 -0.07 0.00 -0.04 0.03 0.13 0.08 -0.07 16 6 -0.19 -0.05 -0.01 0.01 0.08 -0.00 -0.09 0.16 -0.07 17 6 0.06 0.01 0.12 -0.03 -0.03 -0.05 -0.09 -0.01 -0.14 18 6 0.02 0.00 -0.02 -0.01 0.01 -0.01 -0.04 0.05 -0.07 19 6 -0.06 -0.04 0.04 0.05 0.00 0.04 0.14 -0.07 0.16 20 6 0.08 0.05 -0.05 -0.01 -0.03 0.00 0.02 -0.02 -0.04 21 6 0.02 0.06 -0.06 0.01 -0.04 0.01 0.08 -0.05 -0.01 22 6 -0.08 -0.01 -0.01 0.03 -0.01 0.02 0.09 -0.03 0.03 23 6 -0.08 -0.07 0.05 0.05 0.01 0.04 0.12 -0.06 0.13 24 6 0.00 -0.04 0.06 0.02 -0.01 0.03 0.07 -0.06 0.12 25 6 0.09 0.03 0.01 -0.00 -0.04 0.02 0.07 -0.06 0.07 26 6 0.09 0.03 -0.01 0.08 0.13 0.05 -0.02 -0.06 -0.02 27 6 0.11 0.09 -0.02 0.19 0.31 0.14 -0.08 -0.17 -0.05 28 6 0.05 0.04 -0.06 0.07 0.11 0.07 -0.03 -0.07 -0.01 29 6 0.01 0.00 -0.06 -0.03 -0.04 0.02 0.01 0.01 0.03 30 6 0.03 -0.00 -0.04 -0.01 0.00 0.03 -0.01 -0.01 0.01 31 6 0.08 0.00 -0.03 0.04 0.07 0.05 -0.01 -0.04 -0.00 32 1 0.04 0.03 -0.02 -0.16 -0.00 0.16 0.03 0.02 -0.05 33 1 0.01 -0.00 0.02 0.09 -0.02 -0.16 -0.06 -0.04 0.05 34 1 -0.20 -0.08 0.04 -0.08 -0.04 -0.01 -0.19 -0.05 0.03 35 1 -0.11 -0.05 -0.11 -0.05 -0.02 -0.05 -0.06 0.06 -0.17 36 1 0.16 0.04 0.20 -0.06 -0.08 -0.08 -0.13 -0.09 -0.19 37 1 0.02 0.11 -0.10 0.01 -0.06 0.02 0.08 -0.07 0.01 38 1 -0.14 -0.01 -0.02 0.03 0.01 0.02 0.01 0.01 0.02 39 1 0.02 -0.07 0.12 0.02 -0.00 0.02 0.06 -0.06 0.09 40 1 0.16 0.03 0.02 0.01 -0.06 0.02 0.15 -0.11 0.08 41 1 0.14 0.11 -0.04 0.23 0.39 0.18 -0.11 -0.22 -0.06 42 1 -0.03 -0.04 -0.08 -0.13 -0.22 -0.05 0.06 0.10 0.06 43 1 -0.00 -0.04 -0.02 -0.06 -0.09 -0.01 0.02 0.03 0.03 44 1 0.02 0.05 0.05 -0.03 -0.03 -0.10 0.01 0.03 0.05 45 1 0.01 0.01 0.03 0.01 0.06 -0.05 -0.01 -0.04 0.00 46 1 0.32 0.24 -0.11 0.11 0.09 -0.06 0.16 0.15 0.07 47 1 0.31 -0.21 -0.10 0.11 -0.15 0.16 0.15 0.01 -0.20 48 1 0.08 0.07 -0.06 -0.17 -0.08 0.01 0.27 0.07 -0.07 22 23 24 A A A Frequencies -- 291.4642 297.2200 302.0297 Red. masses -- 4.9002 5.3896 6.4083 Frc consts -- 0.2453 0.2805 0.3444 IR Inten -- 0.3612 0.8734 7.0290 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.05 0.09 -0.02 -0.09 -0.06 -0.02 -0.02 -0.08 2 9 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.04 -0.08 3 9 0.01 0.02 0.01 -0.00 -0.01 -0.01 -0.03 0.04 -0.09 4 8 0.01 0.01 -0.01 -0.08 -0.10 -0.05 0.04 0.25 0.29 5 7 0.01 -0.09 -0.05 -0.03 0.17 0.09 0.11 -0.21 -0.02 6 7 -0.00 -0.06 -0.03 -0.01 0.11 0.05 0.14 -0.09 -0.01 7 7 -0.07 -0.00 0.02 0.11 -0.00 -0.04 -0.11 0.03 0.02 8 7 0.06 0.17 0.07 0.00 0.01 -0.04 -0.01 -0.00 -0.04 9 7 -0.08 -0.08 -0.06 -0.02 -0.10 -0.01 0.03 -0.05 0.01 10 6 -0.05 0.00 0.02 0.07 -0.01 -0.03 0.01 0.07 0.01 11 6 -0.03 -0.07 -0.03 0.04 0.13 0.05 -0.03 -0.17 -0.01 12 6 -0.00 -0.03 -0.01 0.01 0.04 0.02 -0.04 0.03 0.02 13 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.04 0.03 0.05 14 6 0.01 0.03 0.01 -0.05 -0.04 -0.03 -0.02 -0.02 -0.01 15 6 0.13 0.15 -0.14 -0.09 -0.14 0.09 -0.14 -0.10 0.08 16 6 0.01 0.04 0.04 -0.03 -0.05 -0.04 -0.02 -0.02 -0.04 17 6 0.07 0.06 0.09 0.08 0.25 0.06 0.02 0.13 -0.01 18 6 0.06 0.09 0.04 0.04 0.11 0.00 0.01 0.05 -0.02 19 6 0.01 0.17 -0.01 0.06 0.12 0.05 0.04 0.02 0.05 20 6 -0.02 -0.09 -0.02 -0.01 -0.06 -0.04 0.01 -0.02 -0.04 21 6 -0.09 -0.13 -0.04 -0.05 -0.13 -0.05 -0.00 -0.04 -0.04 22 6 -0.04 0.02 -0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.01 23 6 0.03 0.17 0.00 0.06 0.12 0.04 0.04 0.03 0.04 24 6 -0.01 0.01 -0.01 0.01 -0.02 0.02 0.02 -0.02 0.03 25 6 -0.06 -0.14 -0.04 -0.03 -0.14 -0.02 0.02 -0.05 -0.00 26 6 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.01 -0.00 0.02 27 6 -0.02 -0.05 -0.02 0.02 0.03 0.01 0.02 0.02 0.01 28 6 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.01 0.01 -0.00 29 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.00 -0.01 31 6 -0.00 -0.01 0.00 0.01 0.00 -0.00 0.01 -0.01 -0.02 32 1 -0.07 0.05 0.05 0.10 -0.10 -0.08 -0.01 0.22 0.02 33 1 -0.03 -0.11 -0.04 0.05 0.19 0.07 -0.09 -0.27 -0.00 34 1 0.05 0.07 0.03 -0.09 -0.09 -0.04 -0.08 0.18 0.23 35 1 0.01 0.03 0.01 -0.06 -0.07 -0.04 -0.01 -0.01 -0.02 36 1 0.09 -0.01 0.08 0.10 0.36 0.10 0.02 0.19 0.00 37 1 -0.14 -0.20 -0.08 -0.09 -0.21 -0.07 -0.02 -0.07 -0.05 38 1 -0.03 0.03 -0.01 -0.04 0.02 -0.01 -0.03 0.01 -0.01 39 1 0.00 0.00 0.02 0.01 -0.02 0.04 0.02 -0.02 0.04 40 1 -0.10 -0.22 -0.05 -0.03 -0.21 -0.02 0.04 -0.09 -0.00 41 1 -0.03 -0.06 -0.02 0.02 0.04 0.01 0.04 0.03 0.02 42 1 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.02 -0.00 -0.01 43 1 0.01 0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 44 1 0.01 -0.01 -0.01 -0.03 -0.01 0.03 0.11 0.19 -0.03 45 1 -0.01 -0.02 -0.01 0.02 0.02 0.02 -0.14 0.07 0.02 46 1 0.08 0.10 -0.05 -0.04 -0.08 0.05 -0.15 -0.12 0.05 47 1 0.07 0.15 -0.44 -0.03 -0.17 0.31 -0.14 -0.05 0.26 48 1 0.38 0.32 -0.09 -0.26 -0.29 0.05 -0.26 -0.21 0.05 25 26 27 A A A Frequencies -- 322.7232 345.7043 384.7004 Red. masses -- 7.4316 8.6973 3.8816 Frc consts -- 0.4560 0.6124 0.3385 IR Inten -- 4.9528 5.7911 5.1098 Atom AN X Y Z X Y Z X Y Z 1 16 -0.17 -0.01 0.07 0.07 -0.02 -0.00 -0.01 -0.05 -0.07 2 9 0.03 -0.07 0.13 0.18 -0.21 0.28 -0.00 -0.06 -0.01 3 9 0.06 -0.09 0.13 0.08 -0.08 0.07 0.02 0.05 -0.02 4 8 0.32 0.25 -0.22 -0.23 0.16 -0.15 -0.02 0.01 -0.05 5 7 -0.01 0.00 -0.03 0.06 -0.08 0.07 -0.02 -0.02 -0.10 6 7 -0.03 -0.02 -0.02 0.11 -0.00 0.06 -0.08 -0.05 -0.07 7 7 0.00 -0.00 0.01 -0.05 0.01 -0.02 -0.02 -0.00 0.04 8 7 -0.11 0.02 -0.05 0.04 -0.07 -0.02 -0.02 -0.13 -0.03 9 7 0.06 -0.04 0.03 -0.04 0.02 -0.00 0.01 0.01 -0.00 10 6 -0.02 -0.02 0.01 0.04 0.06 -0.01 -0.07 -0.04 0.03 11 6 0.00 0.01 -0.02 -0.03 -0.09 0.04 0.00 -0.01 -0.07 12 6 0.03 -0.05 -0.02 -0.07 0.11 -0.00 0.04 -0.05 0.11 13 6 0.10 0.00 -0.07 -0.21 0.16 -0.11 -0.00 0.07 0.04 14 6 0.06 -0.03 -0.04 -0.13 0.03 -0.02 -0.00 0.15 0.10 15 6 -0.09 -0.04 -0.03 0.01 -0.02 0.04 0.06 0.14 0.18 16 6 -0.12 0.01 -0.02 0.04 -0.03 -0.01 0.02 0.01 0.03 17 6 -0.03 0.06 0.05 0.03 -0.02 -0.00 0.01 0.14 0.03 18 6 -0.04 0.03 -0.02 0.02 -0.03 0.00 -0.02 -0.03 -0.01 19 6 0.03 -0.01 0.07 0.00 0.00 -0.05 -0.02 -0.02 0.01 20 6 0.01 -0.00 -0.06 -0.04 0.01 0.07 0.00 -0.01 -0.02 21 6 0.02 -0.02 -0.05 -0.02 0.00 0.08 0.01 0.01 -0.02 22 6 0.00 0.00 -0.01 0.01 -0.01 0.03 0.00 0.02 -0.01 23 6 0.03 -0.01 0.05 -0.00 0.00 -0.03 -0.01 -0.02 0.00 24 6 0.02 -0.02 0.04 -0.03 0.02 -0.03 0.01 0.00 0.00 25 6 0.04 -0.03 0.00 -0.06 0.03 0.02 0.02 0.01 -0.01 26 6 -0.01 0.02 -0.04 -0.02 0.05 -0.12 0.02 0.05 0.02 27 6 -0.02 0.03 -0.03 -0.00 0.03 -0.05 -0.03 -0.06 -0.02 28 6 -0.01 0.01 -0.01 0.02 0.01 -0.05 -0.02 -0.07 -0.02 29 6 -0.01 0.02 -0.01 0.02 0.02 -0.07 -0.01 -0.05 -0.02 30 6 -0.03 0.02 0.00 -0.03 0.05 -0.09 0.04 0.04 0.00 31 6 -0.03 0.01 0.00 0.01 0.02 -0.09 0.04 0.06 0.01 32 1 -0.03 -0.03 0.02 0.06 0.15 -0.05 -0.10 -0.05 0.09 33 1 0.02 0.02 -0.03 -0.09 -0.16 0.07 0.06 0.01 -0.10 34 1 0.48 0.18 -0.24 -0.11 0.19 -0.12 0.02 -0.03 -0.06 35 1 0.15 0.06 -0.11 -0.25 -0.12 0.06 -0.00 0.15 0.13 36 1 0.02 0.08 0.08 0.03 -0.00 0.00 0.02 0.28 0.07 37 1 0.02 -0.02 -0.06 -0.01 -0.01 0.11 0.01 0.01 -0.03 38 1 -0.05 0.03 -0.02 0.07 -0.03 0.04 -0.00 0.04 -0.01 39 1 0.03 -0.03 0.05 -0.04 0.03 -0.06 0.02 0.01 0.01 40 1 0.09 -0.05 0.01 -0.11 0.06 0.02 0.05 0.02 -0.00 41 1 -0.01 0.05 -0.04 -0.01 0.03 -0.04 -0.05 -0.09 -0.02 42 1 -0.03 0.04 -0.01 0.02 0.02 -0.07 -0.00 -0.07 -0.02 43 1 -0.02 0.02 -0.01 -0.00 0.06 -0.14 0.05 0.05 -0.01 44 1 -0.03 -0.10 0.07 0.06 0.29 0.07 -0.11 -0.12 0.40 45 1 0.12 -0.13 -0.03 -0.15 0.01 -0.04 0.36 -0.19 0.11 46 1 -0.09 -0.07 -0.18 0.00 0.02 0.19 0.09 0.21 0.27 47 1 -0.08 -0.01 0.12 0.00 -0.03 -0.03 0.09 0.10 0.19 48 1 -0.26 -0.04 -0.04 0.14 -0.09 0.02 0.09 0.06 0.16 28 29 30 A A A Frequencies -- 396.5252 403.2760 409.6262 Red. masses -- 4.1472 3.2685 5.4487 Frc consts -- 0.3842 0.3132 0.5387 IR Inten -- 5.1427 5.3689 7.2646 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.03 -0.04 0.02 0.01 0.01 0.01 0.01 -0.01 2 9 0.04 0.09 0.03 0.03 0.06 0.02 0.09 -0.04 0.01 3 9 -0.04 -0.09 0.01 -0.04 -0.01 -0.11 0.03 -0.11 0.18 4 8 0.03 -0.07 -0.04 -0.03 0.09 -0.02 -0.01 -0.05 0.25 5 7 0.01 -0.03 0.05 -0.01 0.03 -0.05 -0.02 0.03 -0.04 6 7 0.02 -0.02 0.03 -0.04 0.00 -0.04 -0.05 0.00 -0.03 7 7 -0.05 -0.02 -0.02 0.04 0.01 0.03 0.03 0.00 0.02 8 7 -0.02 -0.08 -0.00 0.02 0.03 -0.01 -0.00 0.02 0.03 9 7 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.01 10 6 -0.01 0.01 -0.01 -0.00 -0.02 0.02 -0.01 -0.03 0.01 11 6 -0.05 -0.05 0.03 0.04 0.04 -0.03 0.02 0.04 -0.03 12 6 -0.01 0.05 -0.12 0.02 -0.06 0.13 0.04 -0.08 0.09 13 6 0.05 -0.01 -0.00 -0.07 0.03 0.00 0.04 -0.04 0.04 14 6 0.04 0.10 0.08 -0.04 -0.02 -0.02 0.02 -0.02 0.00 15 6 0.06 0.12 0.10 -0.01 -0.03 -0.03 -0.01 -0.01 -0.02 16 6 0.01 0.01 0.03 -0.00 -0.01 -0.01 0.00 -0.00 0.01 17 6 -0.00 0.10 0.03 0.01 -0.04 -0.02 -0.01 -0.01 0.00 18 6 -0.02 -0.02 0.01 0.01 0.01 -0.01 -0.00 0.01 0.02 19 6 -0.02 -0.02 0.01 0.01 0.01 -0.01 -0.01 0.01 0.01 20 6 0.01 -0.02 -0.03 -0.01 0.01 0.01 0.02 -0.00 -0.01 21 6 0.01 0.01 -0.03 -0.01 -0.00 0.02 0.01 0.01 -0.02 22 6 0.00 0.02 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 23 6 -0.01 -0.02 0.00 0.01 0.01 -0.00 -0.01 0.00 0.00 24 6 0.02 0.00 0.01 -0.01 -0.00 -0.00 0.02 0.00 0.00 25 6 0.03 0.01 -0.01 -0.02 0.00 0.01 0.02 -0.02 -0.01 26 6 -0.03 -0.08 -0.03 -0.04 -0.03 -0.01 0.02 -0.01 -0.02 27 6 0.02 0.05 -0.00 0.02 -0.04 0.04 -0.09 0.09 -0.15 28 6 0.05 0.13 0.03 0.09 0.04 0.07 -0.09 0.14 -0.13 29 6 0.07 0.16 0.05 0.12 0.09 0.10 -0.05 0.17 -0.19 30 6 -0.09 -0.14 -0.04 -0.05 -0.15 -0.05 -0.07 0.01 -0.10 31 6 -0.09 -0.16 -0.05 -0.08 -0.12 -0.05 0.02 -0.03 -0.08 32 1 0.00 0.05 -0.04 -0.02 -0.06 0.05 -0.03 -0.07 0.04 33 1 -0.09 -0.09 0.04 0.08 0.09 -0.05 0.06 0.08 -0.04 34 1 0.04 -0.07 -0.04 0.03 0.10 -0.01 -0.22 -0.07 0.21 35 1 0.06 0.14 0.10 -0.06 -0.05 -0.02 0.04 -0.00 -0.00 36 1 -0.01 0.20 0.05 0.01 -0.08 -0.03 -0.03 -0.02 -0.01 37 1 0.01 0.02 -0.05 -0.01 -0.01 0.03 0.01 0.02 -0.03 38 1 -0.01 0.05 -0.01 0.01 -0.02 0.01 -0.02 -0.01 -0.01 39 1 0.03 0.01 0.02 -0.02 -0.01 -0.02 0.02 0.01 0.02 40 1 0.06 0.02 -0.01 -0.03 -0.00 0.01 0.02 -0.03 -0.01 41 1 0.03 0.05 -0.02 -0.03 -0.07 0.09 -0.01 0.07 -0.30 42 1 0.11 0.27 0.09 0.22 0.19 0.14 -0.09 0.25 -0.17 43 1 -0.13 -0.18 -0.04 -0.06 -0.20 -0.12 -0.15 -0.03 -0.00 44 1 0.13 0.09 -0.43 -0.14 -0.10 0.53 -0.10 -0.16 0.34 45 1 -0.34 0.20 -0.11 0.43 -0.27 0.12 0.33 -0.21 0.08 46 1 0.08 0.16 0.14 -0.02 -0.03 -0.02 -0.02 -0.03 -0.04 47 1 0.08 0.09 0.07 -0.02 -0.03 -0.06 -0.02 0.01 -0.02 48 1 0.10 0.11 0.10 0.01 -0.02 -0.03 -0.02 0.02 -0.01 31 32 33 A A A Frequencies -- 417.9252 442.6742 470.2714 Red. masses -- 2.9500 5.5223 12.8185 Frc consts -- 0.3036 0.6376 1.6703 IR Inten -- 0.0600 1.3886 1.6869 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.02 -0.07 0.01 -0.01 0.00 2 9 0.00 -0.00 -0.00 0.02 -0.01 0.03 -0.35 0.10 0.26 3 9 0.00 -0.00 0.00 0.00 0.01 -0.04 0.40 -0.15 -0.21 4 8 -0.00 -0.00 0.01 -0.06 0.02 -0.04 -0.02 -0.03 0.15 5 7 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 6 7 -0.00 0.00 -0.00 0.01 0.02 0.01 -0.01 0.00 0.00 7 7 0.00 0.00 0.00 0.02 0.01 -0.00 -0.00 -0.01 -0.00 8 7 0.00 0.00 0.00 0.00 0.06 0.25 -0.01 -0.00 0.01 9 7 -0.00 0.00 -0.00 0.03 0.05 -0.05 -0.00 0.01 -0.00 10 6 0.00 -0.00 0.00 0.02 0.01 -0.00 -0.00 -0.01 -0.00 11 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.01 12 6 0.00 -0.00 0.00 -0.02 0.01 0.03 0.02 -0.03 -0.02 13 6 -0.00 -0.00 0.00 -0.08 -0.00 -0.00 0.04 -0.01 -0.04 14 6 0.00 -0.01 -0.00 0.01 -0.12 0.07 0.02 0.02 -0.02 15 6 -0.00 -0.00 -0.01 -0.01 -0.04 -0.08 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.06 -0.06 0.10 0.00 0.02 -0.00 17 6 -0.00 -0.01 -0.00 -0.15 0.08 0.10 0.01 0.01 0.01 18 6 -0.00 -0.00 0.00 -0.11 -0.03 0.16 -0.00 -0.01 0.01 19 6 -0.01 -0.01 -0.00 -0.15 -0.08 0.07 -0.01 -0.02 -0.01 20 6 0.00 0.00 -0.00 0.05 -0.15 -0.11 -0.01 -0.02 0.00 21 6 -0.09 -0.19 -0.03 0.07 0.02 -0.14 0.00 -0.00 0.00 22 6 0.09 0.19 0.02 0.00 0.09 -0.05 0.01 0.01 0.01 23 6 -0.00 -0.00 -0.00 -0.05 -0.04 0.00 -0.01 -0.01 -0.00 24 6 -0.09 -0.18 -0.02 0.12 0.03 0.02 0.01 0.01 0.00 25 6 0.09 0.19 0.02 0.15 -0.04 -0.09 0.00 -0.00 0.00 26 6 0.00 -0.00 -0.00 -0.04 -0.01 -0.02 -0.07 0.07 -0.08 27 6 -0.00 0.00 -0.00 0.01 0.02 0.03 -0.05 0.10 -0.19 28 6 -0.00 0.00 -0.00 0.02 -0.02 0.01 0.26 -0.05 -0.26 29 6 -0.00 0.00 -0.00 0.01 -0.04 -0.01 0.06 -0.04 0.01 30 6 -0.00 0.00 -0.00 0.03 0.03 -0.02 0.00 -0.05 0.11 31 6 0.00 0.00 -0.00 -0.01 0.01 -0.03 -0.27 0.10 0.17 32 1 0.00 -0.00 0.00 0.02 0.01 -0.00 0.00 -0.01 -0.01 33 1 0.00 0.00 -0.00 0.02 0.02 0.01 -0.01 0.00 0.01 34 1 -0.01 0.00 0.01 0.10 0.19 0.07 -0.21 -0.07 0.10 35 1 -0.00 -0.01 -0.00 -0.05 -0.18 0.14 0.02 0.02 -0.01 36 1 -0.00 0.02 0.00 -0.29 0.09 0.02 0.00 0.02 0.02 37 1 -0.20 -0.41 -0.05 0.08 0.13 -0.23 0.01 0.01 0.00 38 1 0.19 0.41 0.05 -0.02 0.22 -0.05 0.02 0.03 0.01 39 1 -0.20 -0.41 -0.05 0.21 0.11 0.14 0.02 0.03 0.01 40 1 0.20 0.40 0.05 0.25 0.00 -0.07 0.01 0.01 0.00 41 1 0.00 0.00 -0.01 0.02 0.06 0.07 -0.15 0.08 -0.01 42 1 -0.00 0.00 -0.00 0.03 -0.08 -0.02 -0.24 0.13 0.02 43 1 -0.00 0.00 0.00 0.07 0.07 -0.04 0.11 -0.05 -0.09 44 1 -0.00 -0.00 0.01 -0.03 0.03 0.09 -0.01 -0.04 0.04 45 1 0.01 -0.01 0.00 0.03 -0.02 0.03 0.06 -0.09 -0.04 46 1 -0.00 -0.01 -0.01 -0.05 -0.11 -0.17 -0.00 0.00 0.00 47 1 -0.00 -0.00 -0.01 -0.06 -0.01 -0.20 -0.00 0.01 0.02 48 1 -0.00 0.00 -0.00 0.02 0.14 -0.03 -0.01 -0.01 -0.00 34 35 36 A A A Frequencies -- 483.1779 488.6039 542.7541 Red. masses -- 5.0829 3.5130 7.6457 Frc consts -- 0.6992 0.4941 1.3270 IR Inten -- 4.0885 1.9792 8.1339 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.04 -0.01 0.02 -0.01 0.14 -0.05 0.06 2 9 0.01 0.01 0.02 -0.02 -0.04 -0.01 0.00 0.01 -0.03 3 9 0.02 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.02 0.00 4 8 -0.00 0.01 -0.01 -0.01 -0.03 -0.04 -0.02 -0.00 -0.05 5 7 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 6 7 -0.00 0.01 0.00 0.01 -0.02 -0.01 0.01 -0.00 -0.01 7 7 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.00 8 7 -0.03 -0.10 0.05 -0.02 -0.03 0.05 0.02 -0.01 0.03 9 7 -0.04 -0.10 -0.04 -0.02 -0.03 -0.02 0.22 -0.13 0.18 10 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.01 0.00 11 6 0.00 0.01 0.00 0.00 -0.02 -0.01 0.01 -0.00 -0.01 12 6 0.00 -0.01 0.00 -0.03 0.05 0.01 -0.02 0.03 0.04 13 6 -0.03 -0.01 0.01 0.01 0.03 0.03 -0.03 -0.00 0.04 14 6 -0.00 -0.02 0.09 0.03 -0.03 -0.00 -0.03 -0.03 0.04 15 6 0.02 0.05 0.04 -0.02 -0.04 -0.01 -0.00 0.00 0.01 16 6 0.00 -0.08 0.04 0.01 -0.03 0.01 0.03 -0.05 0.01 17 6 -0.08 -0.09 -0.02 -0.05 -0.03 0.01 -0.07 -0.02 0.06 18 6 -0.02 0.04 0.07 -0.02 0.01 0.05 -0.10 0.05 -0.04 19 6 0.08 0.27 0.07 0.01 0.09 0.03 0.17 -0.09 0.21 20 6 0.15 0.23 0.01 0.06 0.07 -0.00 -0.17 0.11 -0.16 21 6 0.04 0.03 -0.04 0.02 0.01 -0.02 -0.09 0.08 -0.21 22 6 -0.08 -0.15 -0.05 -0.03 -0.05 -0.02 -0.06 0.05 -0.22 23 6 0.03 0.07 0.01 0.00 0.02 0.00 0.06 -0.04 0.05 24 6 -0.04 -0.17 -0.02 -0.00 -0.06 -0.01 -0.17 0.08 -0.04 25 6 0.07 0.02 -0.03 0.04 0.00 -0.02 -0.18 0.10 -0.08 26 6 -0.07 -0.09 -0.03 0.10 0.18 0.07 0.02 -0.02 0.04 27 6 0.03 0.08 0.02 -0.08 -0.13 -0.05 -0.01 0.01 -0.04 28 6 -0.00 -0.03 -0.02 0.04 0.07 0.02 -0.00 0.02 -0.04 29 6 -0.01 -0.05 -0.03 0.05 0.08 0.02 -0.02 0.02 -0.02 30 6 0.05 0.08 0.02 -0.08 -0.14 -0.06 0.02 -0.03 0.05 31 6 -0.06 -0.08 -0.04 0.11 0.18 0.07 0.03 -0.03 0.04 32 1 0.01 -0.01 -0.00 -0.02 0.02 0.01 -0.00 0.01 0.01 33 1 -0.00 0.01 0.01 0.00 -0.04 -0.02 0.01 -0.01 -0.02 34 1 0.06 0.05 0.02 -0.01 -0.09 -0.07 0.19 0.21 0.10 35 1 -0.02 -0.02 0.14 0.01 -0.05 0.01 -0.05 -0.04 0.08 36 1 -0.14 -0.08 -0.05 -0.08 -0.03 -0.01 -0.07 -0.05 0.05 37 1 -0.04 -0.10 -0.09 -0.01 -0.03 -0.05 -0.06 0.07 -0.13 38 1 -0.20 -0.36 -0.08 -0.07 -0.11 -0.03 -0.24 0.14 -0.24 39 1 -0.13 -0.40 -0.02 -0.03 -0.14 0.01 -0.23 0.13 -0.23 40 1 0.02 -0.13 -0.04 0.03 -0.04 -0.02 -0.11 0.07 -0.07 41 1 0.12 0.24 0.09 -0.26 -0.43 -0.17 0.02 0.01 -0.09 42 1 -0.01 -0.03 -0.02 0.01 0.02 -0.00 -0.09 0.06 -0.02 43 1 0.16 0.25 0.07 -0.27 -0.48 -0.19 -0.02 -0.04 0.11 44 1 -0.01 -0.01 0.04 0.03 0.07 -0.13 -0.01 0.03 0.00 45 1 0.03 -0.03 0.00 -0.14 0.16 0.03 -0.04 0.08 0.05 46 1 0.02 0.05 0.03 -0.03 -0.07 -0.05 0.01 0.01 0.01 47 1 0.02 0.03 -0.03 -0.03 -0.00 0.04 0.00 -0.02 -0.03 48 1 0.05 0.11 0.06 -0.07 -0.03 -0.01 0.02 0.04 0.02 37 38 39 A A A Frequencies -- 550.2754 576.6577 578.9874 Red. masses -- 4.5786 7.0849 3.6505 Frc consts -- 0.8168 1.3881 0.7210 IR Inten -- 17.1703 1.7906 4.6252 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.03 -0.02 0.01 -0.01 0.01 0.03 -0.02 -0.01 2 9 0.00 0.05 -0.11 -0.01 0.01 -0.02 -0.03 0.01 -0.06 3 9 0.08 -0.05 0.02 -0.00 -0.00 0.02 -0.01 -0.04 0.03 4 8 -0.05 0.04 -0.14 -0.01 0.02 0.01 -0.03 0.08 0.02 5 7 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 6 7 0.01 -0.02 -0.02 -0.00 0.00 0.01 0.00 0.04 0.04 7 7 0.00 0.02 0.01 -0.00 -0.00 -0.00 0.02 -0.01 -0.02 8 7 0.03 0.02 -0.01 -0.01 -0.02 -0.03 -0.02 -0.01 0.01 9 7 -0.04 0.03 -0.03 0.09 0.01 -0.13 -0.03 -0.04 -0.01 10 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.02 -0.00 -0.01 11 6 0.02 -0.02 -0.02 -0.00 0.00 0.00 -0.01 0.03 0.04 12 6 -0.06 0.08 0.11 0.01 -0.02 -0.02 0.04 -0.11 -0.11 13 6 -0.07 0.02 0.09 0.01 0.01 -0.04 -0.04 -0.04 -0.13 14 6 -0.09 -0.03 0.03 -0.01 0.04 -0.05 -0.09 0.04 -0.03 15 6 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.03 0.01 16 6 -0.03 -0.07 -0.01 -0.01 0.02 -0.03 0.00 0.06 0.01 17 6 0.02 -0.01 -0.04 0.01 -0.02 -0.01 -0.01 0.03 0.03 18 6 0.03 0.01 -0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 19 6 -0.04 -0.01 -0.05 -0.39 0.03 0.42 0.05 0.13 0.01 20 6 0.03 -0.02 0.03 -0.05 0.05 0.12 -0.02 -0.06 -0.00 21 6 0.01 -0.02 0.04 -0.07 -0.01 0.09 0.03 0.03 0.01 22 6 0.02 0.00 0.04 0.13 -0.02 -0.18 -0.01 -0.03 0.01 23 6 -0.01 0.01 -0.01 0.12 0.03 -0.13 -0.04 -0.08 -0.01 24 6 0.04 -0.00 0.01 0.18 -0.04 -0.16 -0.01 -0.03 -0.00 25 6 0.03 -0.03 0.02 -0.06 -0.02 0.09 0.03 0.03 0.01 26 6 0.08 -0.07 0.11 0.03 -0.00 -0.02 0.01 -0.12 -0.07 27 6 0.02 0.04 -0.10 0.03 -0.01 -0.01 0.05 -0.06 -0.03 28 6 -0.03 0.02 -0.13 -0.01 -0.01 0.00 0.08 0.16 0.06 29 6 -0.08 0.07 -0.04 -0.02 0.00 0.03 -0.08 -0.03 0.04 30 6 0.04 -0.10 0.20 -0.02 -0.00 0.03 -0.03 0.00 0.09 31 6 0.08 -0.14 0.14 0.00 -0.01 0.01 0.08 0.07 0.08 32 1 -0.01 0.02 0.02 0.00 -0.00 -0.00 0.04 -0.02 -0.04 33 1 0.03 -0.03 -0.04 -0.01 0.00 0.01 -0.03 0.07 0.08 34 1 0.29 0.26 0.02 -0.06 -0.01 -0.02 0.05 0.34 0.17 35 1 -0.12 -0.05 0.06 -0.01 0.04 -0.06 -0.09 0.04 -0.02 36 1 0.02 -0.05 -0.05 0.02 -0.00 0.00 -0.03 0.09 0.03 37 1 0.00 -0.03 0.02 -0.06 -0.16 0.25 0.09 0.16 0.02 38 1 0.05 -0.01 0.05 0.27 -0.18 -0.16 0.05 0.08 0.02 39 1 0.05 -0.01 0.04 0.10 -0.07 -0.32 0.05 0.08 0.02 40 1 0.01 -0.02 0.01 -0.27 -0.02 0.05 0.09 0.17 0.02 41 1 0.14 0.08 -0.26 0.04 -0.00 -0.01 -0.01 -0.19 -0.12 42 1 -0.28 0.26 -0.00 -0.02 0.02 0.03 -0.29 -0.27 -0.05 43 1 -0.05 -0.06 0.43 -0.02 0.01 0.04 -0.16 -0.17 0.08 44 1 -0.03 0.11 0.07 -0.00 -0.01 0.03 -0.03 -0.11 0.11 45 1 -0.07 0.16 0.13 0.04 -0.07 -0.04 0.17 -0.31 -0.16 46 1 0.02 0.05 0.05 0.01 0.03 0.05 0.05 0.13 0.10 47 1 0.02 -0.07 -0.05 0.01 -0.00 0.04 0.05 -0.06 -0.07 48 1 0.04 0.00 0.01 0.00 -0.07 -0.02 0.09 0.01 -0.00 40 41 42 A A A Frequencies -- 581.2289 593.0534 613.5735 Red. masses -- 4.1342 4.3320 1.3102 Frc consts -- 0.8229 0.8977 0.2906 IR Inten -- 16.7831 6.0424 192.0330 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.04 0.02 0.08 -0.04 0.01 -0.01 0.01 0.01 2 9 0.00 0.02 -0.01 -0.01 0.03 -0.04 -0.01 -0.00 0.01 3 9 0.01 0.02 0.02 0.00 -0.00 0.05 -0.00 0.01 0.00 4 8 -0.03 -0.02 -0.01 -0.05 0.03 0.01 -0.01 -0.05 0.01 5 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 7 -0.00 -0.03 -0.02 -0.00 -0.00 0.01 -0.00 0.00 0.00 7 7 -0.02 0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 8 7 -0.04 0.01 0.02 -0.10 -0.05 0.05 0.01 -0.00 -0.01 9 7 -0.04 -0.08 -0.03 0.00 0.06 0.01 -0.00 0.00 -0.00 10 6 -0.02 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.02 -0.02 -0.01 -0.00 0.01 -0.00 0.00 -0.00 12 6 -0.01 0.05 0.04 0.03 -0.02 -0.05 0.02 -0.02 -0.02 13 6 0.04 0.07 -0.01 0.03 0.07 -0.12 0.02 -0.00 -0.01 14 6 0.06 0.03 -0.10 0.02 0.08 -0.13 -0.01 0.02 -0.02 15 6 -0.01 -0.06 -0.05 -0.01 -0.02 -0.03 -0.01 0.01 0.02 16 6 0.03 0.11 -0.01 0.01 0.10 -0.02 -0.01 -0.07 -0.04 17 6 -0.02 0.04 0.06 -0.09 -0.02 0.09 0.01 -0.01 -0.01 18 6 -0.05 -0.08 0.00 -0.08 -0.02 0.07 0.01 0.01 -0.00 19 6 0.07 0.24 0.06 -0.04 -0.16 -0.08 -0.00 0.01 -0.00 20 6 -0.05 -0.11 -0.00 0.09 0.11 -0.01 -0.00 -0.01 0.00 21 6 0.03 0.06 0.02 0.04 -0.04 -0.03 0.00 -0.00 0.00 22 6 -0.00 -0.04 -0.01 -0.02 -0.00 0.05 0.00 0.00 0.01 23 6 -0.07 -0.17 -0.03 0.05 0.16 0.05 -0.00 -0.01 -0.00 24 6 -0.00 -0.05 -0.01 -0.02 0.01 0.03 0.00 -0.00 0.00 25 6 0.04 0.07 0.02 0.02 -0.04 -0.05 0.00 -0.00 0.00 26 6 0.08 0.09 0.02 0.11 0.04 -0.04 0.02 0.05 -0.00 27 6 0.04 0.02 0.00 0.09 -0.03 -0.01 0.01 0.00 0.01 28 6 -0.09 -0.16 -0.06 -0.06 -0.09 -0.02 -0.03 -0.06 -0.01 29 6 0.01 0.05 0.04 -0.04 0.03 0.09 0.02 0.02 0.01 30 6 -0.02 -0.02 0.02 -0.06 -0.01 0.06 -0.02 -0.00 -0.03 31 6 -0.05 -0.10 -0.02 -0.01 -0.05 0.02 -0.01 0.02 -0.02 32 1 -0.02 0.01 0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 33 1 0.01 -0.04 -0.04 -0.02 -0.00 0.02 -0.00 -0.00 -0.00 34 1 -0.12 -0.13 -0.09 -0.13 0.05 0.00 0.34 0.76 0.49 35 1 0.06 0.01 -0.15 0.01 0.06 -0.15 -0.01 0.03 0.02 36 1 -0.03 0.11 0.07 -0.17 0.12 0.08 0.01 -0.04 -0.01 37 1 0.17 0.31 0.06 -0.11 -0.29 -0.11 0.01 0.01 0.01 38 1 0.12 0.17 0.02 -0.19 -0.25 0.01 0.01 0.01 0.01 39 1 0.10 0.17 0.01 -0.12 -0.26 0.06 0.01 0.01 0.01 40 1 0.14 0.33 0.05 -0.06 -0.32 -0.07 0.00 0.01 0.00 41 1 0.12 0.15 0.05 0.14 0.04 -0.00 0.02 0.03 0.03 42 1 0.15 0.32 0.14 0.01 0.20 0.15 0.10 0.08 0.04 43 1 0.06 0.15 0.10 -0.04 0.06 0.13 0.00 0.01 -0.06 44 1 0.00 0.06 0.03 -0.01 -0.01 0.10 0.02 -0.05 -0.05 45 1 -0.01 0.06 0.04 0.11 -0.18 -0.09 -0.01 -0.01 -0.02 46 1 -0.05 -0.12 -0.07 -0.02 -0.02 0.03 0.01 0.05 0.08 47 1 -0.04 0.03 0.07 -0.01 0.02 0.09 0.01 0.00 0.04 48 1 -0.08 -0.15 -0.08 -0.03 -0.18 -0.08 0.01 -0.05 -0.00 43 44 45 A A A Frequencies -- 643.6669 651.0276 660.7500 Red. masses -- 3.2548 5.4213 4.8086 Frc consts -- 0.7945 1.3538 1.2369 IR Inten -- 15.8512 7.4198 8.5539 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.03 0.00 0.16 -0.03 -0.00 -0.09 0.02 0.03 2 9 0.00 -0.01 0.01 0.00 -0.02 0.05 -0.00 0.02 -0.03 3 9 -0.01 -0.00 -0.01 -0.03 0.00 -0.03 0.01 -0.04 0.01 4 8 -0.04 -0.04 -0.01 0.09 -0.06 -0.03 -0.09 -0.04 -0.00 5 7 -0.01 0.02 0.02 -0.03 0.05 0.05 -0.04 0.09 0.10 6 7 0.01 -0.02 -0.02 0.02 -0.05 -0.06 0.04 -0.09 -0.07 7 7 -0.01 0.01 0.01 -0.02 0.03 0.03 -0.05 0.04 0.05 8 7 0.03 -0.02 -0.01 -0.17 0.06 -0.02 0.06 -0.05 0.01 9 7 0.00 0.01 0.01 -0.03 0.02 -0.04 0.02 -0.01 0.01 10 6 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.02 0.00 0.01 11 6 0.01 -0.02 -0.02 0.03 -0.04 -0.06 0.03 -0.09 -0.09 12 6 -0.03 0.04 0.06 -0.03 0.06 0.10 -0.00 0.09 0.06 13 6 -0.01 -0.00 0.03 0.04 -0.01 0.10 0.06 0.12 -0.05 14 6 0.07 -0.05 0.00 -0.06 0.09 -0.12 0.20 0.03 -0.04 15 6 0.00 -0.06 -0.07 -0.01 -0.00 -0.01 0.02 -0.00 0.00 16 6 0.09 0.24 0.09 -0.14 0.02 -0.12 0.08 -0.11 -0.05 17 6 0.03 0.06 0.00 -0.07 -0.02 0.07 0.02 -0.03 -0.02 18 6 -0.03 -0.18 -0.08 -0.07 0.01 0.01 0.04 0.09 0.04 19 6 0.01 -0.03 -0.02 -0.07 0.04 0.02 -0.01 0.00 0.04 20 6 0.00 0.05 0.02 0.02 -0.01 -0.01 0.01 -0.01 -0.02 21 6 -0.03 0.06 0.01 0.10 -0.05 0.04 0.03 -0.04 -0.02 22 6 -0.03 -0.02 -0.05 0.05 -0.04 0.10 0.01 0.01 0.03 23 6 0.04 0.06 -0.00 -0.01 -0.01 0.01 -0.02 -0.02 0.01 24 6 0.01 -0.04 -0.00 -0.02 0.01 0.01 -0.05 0.04 -0.01 25 6 0.01 0.03 0.05 0.01 -0.00 -0.04 -0.03 0.00 -0.08 26 6 -0.04 -0.03 0.02 -0.09 -0.04 0.05 0.04 -0.03 -0.09 27 6 -0.04 -0.01 -0.00 -0.12 -0.01 -0.00 0.06 -0.11 -0.03 28 6 0.04 0.07 0.02 0.08 0.15 0.05 0.09 0.13 0.07 29 6 0.00 -0.03 -0.04 0.03 -0.07 -0.11 -0.11 -0.06 0.06 30 6 0.04 0.01 0.00 0.12 0.03 -0.02 -0.06 0.12 0.04 31 6 -0.01 -0.02 -0.00 -0.04 -0.05 -0.02 -0.05 -0.07 -0.05 32 1 -0.00 0.01 0.01 -0.02 0.01 0.02 -0.02 0.01 0.01 33 1 0.04 -0.06 -0.06 0.09 -0.14 -0.16 0.12 -0.28 -0.26 34 1 0.23 0.43 0.28 0.24 0.17 0.12 -0.14 0.09 0.06 35 1 0.06 -0.08 -0.07 0.03 0.18 -0.21 0.14 -0.03 0.01 36 1 0.14 0.39 0.15 -0.19 0.04 0.02 0.04 -0.23 -0.06 37 1 -0.09 -0.08 0.02 0.10 -0.06 0.03 0.05 0.03 -0.04 38 1 -0.10 -0.20 -0.06 0.07 -0.04 0.10 0.02 0.09 0.04 39 1 -0.07 -0.20 -0.05 0.00 0.01 0.05 -0.02 0.11 0.00 40 1 -0.07 -0.09 0.04 0.04 -0.01 -0.04 0.01 0.05 -0.07 41 1 -0.06 -0.04 -0.02 -0.16 -0.08 -0.03 0.02 -0.18 -0.06 42 1 -0.05 -0.11 -0.07 -0.05 -0.27 -0.18 -0.20 -0.23 0.00 43 1 0.04 0.00 0.00 0.13 0.04 -0.04 -0.05 0.15 0.05 44 1 -0.03 0.04 0.05 0.01 0.03 -0.08 -0.05 0.09 0.18 45 1 -0.03 0.08 0.07 -0.14 0.21 0.13 0.07 -0.05 0.02 46 1 -0.04 -0.16 -0.21 0.02 0.09 0.15 -0.10 -0.19 -0.08 47 1 -0.06 0.02 -0.10 0.04 -0.03 0.10 -0.08 0.20 0.22 48 1 -0.05 0.08 -0.03 -0.00 -0.23 -0.08 -0.13 -0.11 -0.03 46 47 48 A A A Frequencies -- 667.5938 681.2997 705.0012 Red. masses -- 6.9024 3.7072 3.6809 Frc consts -- 1.8125 1.0138 1.0779 IR Inten -- 1.7094 39.3675 32.9235 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.00 0.01 0.01 -0.00 -0.02 -0.01 -0.00 0.00 2 9 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 3 9 0.00 -0.01 0.00 0.01 0.01 0.01 -0.02 0.01 0.00 4 8 0.01 -0.01 -0.00 0.04 0.02 0.02 -0.02 0.00 -0.01 5 7 -0.03 0.05 0.05 -0.11 0.14 0.16 0.05 -0.06 -0.07 6 7 0.02 -0.04 -0.04 0.08 -0.05 -0.08 -0.10 0.15 0.17 7 7 -0.02 0.03 0.03 -0.02 0.13 0.10 -0.11 0.14 0.16 8 7 -0.06 0.04 0.05 0.01 0.01 -0.00 -0.00 -0.02 -0.00 9 7 -0.04 0.01 0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 0.00 0.05 0.00 -0.03 0.08 -0.18 -0.17 11 6 0.02 -0.04 -0.04 0.11 -0.11 -0.11 0.02 -0.06 -0.06 12 6 -0.00 0.02 0.01 -0.09 -0.09 -0.04 0.04 0.02 -0.02 13 6 0.03 0.03 -0.01 -0.02 -0.07 -0.04 0.00 0.02 0.00 14 6 0.00 0.04 -0.04 -0.11 -0.03 0.05 0.03 0.01 -0.01 15 6 -0.00 0.02 0.02 -0.01 0.02 0.02 0.00 -0.01 -0.01 16 6 -0.06 -0.11 -0.07 -0.02 0.03 0.05 0.01 0.00 -0.01 17 6 -0.06 -0.00 0.04 0.01 0.01 -0.01 -0.00 -0.00 0.00 18 6 -0.03 0.04 0.04 0.00 -0.03 -0.02 0.00 0.02 0.01 19 6 0.14 -0.04 -0.20 -0.01 0.00 0.01 0.00 -0.00 -0.00 20 6 -0.04 0.02 0.06 0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 -0.28 0.12 -0.03 0.02 -0.00 0.00 -0.01 -0.00 -0.00 22 6 -0.09 0.08 -0.26 0.00 -0.01 0.02 -0.00 0.01 -0.00 23 6 0.04 -0.02 -0.06 0.00 0.01 0.00 -0.00 -0.01 -0.00 24 6 0.27 -0.13 0.07 -0.02 0.01 -0.01 0.00 0.00 0.00 25 6 0.08 -0.09 0.31 -0.01 0.01 -0.02 -0.00 -0.01 0.00 26 6 0.01 -0.00 -0.03 -0.00 -0.02 -0.03 -0.01 0.01 0.02 27 6 0.02 -0.03 -0.01 0.05 0.03 0.02 -0.03 0.01 -0.00 28 6 0.03 0.04 0.02 -0.05 -0.10 -0.03 0.00 0.02 0.00 29 6 -0.03 -0.02 0.02 0.02 0.05 0.03 0.02 -0.01 -0.03 30 6 -0.02 0.04 0.00 -0.05 -0.03 -0.03 0.04 -0.02 0.01 31 6 -0.02 -0.02 -0.02 0.04 0.09 0.02 -0.00 -0.02 0.01 32 1 0.00 -0.01 -0.00 0.11 -0.09 -0.11 0.30 -0.53 -0.54 33 1 0.08 -0.14 -0.14 0.32 -0.40 -0.45 0.07 -0.21 -0.18 34 1 -0.04 -0.05 -0.03 -0.02 -0.11 -0.05 -0.01 0.03 0.01 35 1 0.01 0.06 -0.03 -0.09 -0.01 0.06 0.02 -0.00 -0.02 36 1 -0.16 -0.11 -0.05 0.03 0.07 0.01 -0.01 -0.04 -0.01 37 1 -0.25 0.13 0.04 0.01 -0.01 0.00 -0.00 0.00 -0.00 38 1 -0.02 0.08 -0.24 -0.01 -0.03 0.01 0.01 0.02 -0.00 39 1 0.27 -0.09 0.03 -0.03 -0.01 -0.01 0.01 0.02 0.00 40 1 0.05 -0.05 0.30 -0.01 -0.00 -0.02 0.00 0.00 0.00 41 1 0.00 -0.06 -0.01 0.08 0.10 0.05 -0.03 -0.00 -0.01 42 1 -0.04 -0.07 -0.00 0.08 0.12 0.06 0.00 -0.01 -0.03 43 1 -0.01 0.05 -0.00 -0.07 -0.08 -0.06 0.05 -0.01 0.03 44 1 -0.02 0.00 0.01 -0.13 -0.16 -0.06 0.04 0.04 0.02 45 1 -0.02 -0.01 0.00 -0.14 -0.15 -0.06 0.09 0.03 -0.01 46 1 -0.00 0.04 0.09 0.06 0.12 0.04 -0.02 -0.04 -0.02 47 1 0.01 0.02 0.10 0.05 -0.12 -0.15 -0.02 0.04 0.04 48 1 -0.01 -0.11 -0.02 0.09 0.13 0.05 -0.03 -0.03 -0.02 49 50 51 A A A Frequencies -- 715.2429 725.2069 740.3941 Red. masses -- 5.4774 5.5019 4.6574 Frc consts -- 1.6509 1.7048 1.5042 IR Inten -- 16.7790 25.1573 11.9279 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.01 0.00 -0.05 0.02 0.03 -0.03 0.01 -0.01 2 9 -0.03 -0.00 0.03 -0.05 0.00 0.05 -0.02 0.03 0.03 3 9 -0.08 0.04 0.02 -0.11 0.05 0.04 -0.04 0.02 0.02 4 8 -0.07 0.03 -0.01 -0.08 0.05 0.00 0.02 0.03 0.02 5 7 -0.03 0.04 0.04 -0.02 0.05 0.05 -0.04 -0.00 0.01 6 7 0.03 -0.04 -0.03 0.02 -0.04 -0.02 0.02 0.02 -0.01 7 7 0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.04 0.02 -0.00 8 7 -0.06 -0.22 -0.05 0.09 0.13 0.07 0.05 -0.04 0.02 9 7 -0.00 -0.01 0.00 0.01 0.00 0.01 0.01 -0.01 0.01 10 6 -0.01 0.03 0.03 -0.02 0.01 0.02 0.03 0.02 -0.00 11 6 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.03 0.00 0.01 12 6 0.00 -0.03 -0.06 0.06 -0.03 -0.10 -0.05 -0.14 -0.08 13 6 -0.01 0.01 -0.06 0.02 0.06 -0.09 -0.00 -0.02 -0.04 14 6 0.08 0.01 -0.03 0.09 0.07 -0.07 -0.14 -0.01 -0.00 15 6 0.01 -0.02 -0.03 0.01 0.03 0.02 -0.03 -0.00 0.01 16 6 0.08 0.20 0.06 0.04 -0.21 -0.10 0.04 0.01 0.05 17 6 -0.03 -0.06 -0.00 0.01 0.05 0.02 0.01 -0.00 -0.01 18 6 0.06 0.26 0.11 -0.04 -0.16 -0.03 0.02 0.00 0.03 19 6 0.02 0.01 -0.01 -0.00 -0.02 0.01 0.01 -0.01 0.01 20 6 0.03 0.06 0.01 -0.03 -0.07 -0.01 0.01 -0.00 0.01 21 6 -0.06 -0.08 -0.03 0.03 0.07 0.01 -0.02 0.01 -0.00 22 6 0.02 0.07 -0.02 -0.03 -0.05 -0.01 -0.02 0.01 -0.01 23 6 -0.05 -0.10 -0.01 0.04 0.09 0.01 -0.01 0.00 -0.00 24 6 0.05 0.05 0.02 -0.04 -0.05 -0.02 -0.01 0.01 -0.02 25 6 -0.02 -0.10 -0.00 0.03 0.08 -0.01 0.00 0.00 -0.02 26 6 -0.06 -0.05 0.03 -0.04 -0.04 0.02 0.18 0.29 0.11 27 6 -0.08 0.07 -0.00 -0.07 0.07 -0.01 -0.04 -0.07 -0.04 28 6 -0.04 -0.01 -0.02 -0.05 0.01 -0.01 0.04 0.10 0.04 29 6 0.11 0.01 -0.10 0.13 -0.01 -0.12 -0.02 -0.10 -0.07 30 6 0.17 -0.14 0.04 0.22 -0.17 0.06 0.10 0.03 0.03 31 6 0.04 0.02 0.09 0.03 -0.01 0.10 -0.13 -0.23 -0.07 32 1 -0.03 0.09 0.07 -0.03 0.06 0.05 0.03 0.01 0.01 33 1 0.02 -0.03 -0.03 0.01 -0.07 -0.05 0.07 0.01 -0.02 34 1 -0.01 0.19 0.09 -0.25 -0.13 -0.12 -0.03 -0.07 -0.04 35 1 0.06 -0.03 -0.08 0.05 0.05 0.01 -0.15 0.00 0.09 36 1 -0.10 -0.36 -0.12 0.04 0.07 0.04 0.02 -0.03 -0.00 37 1 -0.02 0.01 -0.03 0.01 0.05 -0.00 -0.02 0.02 -0.03 38 1 0.11 0.30 0.01 -0.11 -0.22 -0.03 -0.02 0.02 -0.01 39 1 0.17 0.27 0.06 -0.12 -0.22 -0.05 -0.00 0.01 -0.01 40 1 0.02 -0.01 0.01 0.00 0.05 -0.01 -0.01 0.01 -0.03 41 1 -0.03 0.13 -0.01 -0.02 0.12 -0.04 -0.22 -0.39 -0.19 42 1 0.08 0.02 -0.10 0.08 0.00 -0.12 0.07 0.03 -0.02 43 1 0.13 -0.20 0.03 0.19 -0.21 0.06 0.27 0.30 0.12 44 1 -0.04 -0.04 0.05 -0.00 -0.03 0.08 -0.05 -0.18 -0.16 45 1 0.05 -0.15 -0.09 0.13 -0.24 -0.16 -0.13 -0.12 -0.08 46 1 -0.04 -0.11 -0.12 -0.04 -0.02 0.10 0.07 0.16 0.11 47 1 -0.04 0.08 0.01 -0.02 0.14 0.23 0.06 -0.17 -0.14 48 1 -0.05 0.02 -0.02 -0.05 -0.21 -0.05 0.10 0.02 0.01 52 53 54 A A A Frequencies -- 759.0120 778.8109 787.8362 Red. masses -- 2.3975 4.5939 5.9674 Frc consts -- 0.8138 1.6417 2.1823 IR Inten -- 6.4593 28.4448 38.4222 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.00 -0.01 0.01 -0.03 0.00 -0.01 0.01 2 9 -0.01 0.00 0.00 -0.08 0.03 0.05 -0.21 0.07 0.12 3 9 -0.01 0.00 0.01 -0.05 0.01 0.04 -0.11 0.03 0.10 4 8 -0.01 0.01 0.00 0.06 -0.01 0.01 0.01 -0.02 -0.02 5 7 0.00 0.01 0.00 0.06 0.10 0.05 -0.01 -0.09 -0.07 6 7 -0.00 -0.01 -0.00 -0.05 -0.08 0.00 0.01 0.05 0.01 7 7 -0.01 -0.00 0.00 -0.10 -0.06 0.01 0.05 0.03 -0.00 8 7 0.02 0.07 0.03 0.02 -0.03 0.01 0.01 0.00 -0.01 9 7 -0.00 -0.02 -0.00 0.03 -0.01 0.02 -0.03 0.02 -0.02 10 6 -0.00 -0.00 0.00 -0.09 -0.05 0.02 0.04 0.02 -0.02 11 6 -0.00 -0.00 -0.00 -0.07 -0.01 -0.05 0.03 0.00 0.03 12 6 0.02 0.00 -0.01 0.29 0.18 -0.00 -0.22 0.02 0.14 13 6 0.01 0.01 -0.01 0.04 0.05 0.01 -0.02 -0.03 0.01 14 6 0.01 0.00 -0.00 -0.21 -0.02 0.04 0.02 -0.01 0.01 15 6 0.00 0.01 0.01 -0.05 -0.09 -0.06 0.01 0.03 0.03 16 6 -0.00 -0.06 -0.02 -0.01 0.03 0.07 0.01 -0.00 -0.01 17 6 -0.02 -0.07 -0.02 0.03 -0.01 0.00 -0.02 0.00 -0.01 18 6 -0.02 -0.09 -0.03 0.04 -0.00 0.03 -0.02 0.02 -0.02 19 6 0.02 0.05 0.01 0.02 -0.02 0.02 -0.02 0.01 -0.02 20 6 0.08 0.16 0.02 0.02 -0.02 0.02 -0.03 0.01 -0.03 21 6 -0.03 -0.07 -0.01 -0.04 0.02 0.02 0.05 -0.02 -0.03 22 6 0.04 0.09 0.01 -0.04 0.01 0.01 0.04 -0.02 -0.02 23 6 -0.08 -0.16 -0.02 -0.01 0.02 -0.01 0.02 -0.01 0.02 24 6 0.03 0.09 0.01 0.00 -0.00 -0.04 -0.01 -0.00 0.04 25 6 -0.04 -0.07 -0.02 0.01 0.00 -0.05 -0.01 0.00 0.06 26 6 0.01 0.00 -0.00 0.06 -0.04 -0.04 0.16 -0.11 -0.11 27 6 0.00 -0.00 -0.00 0.10 -0.05 -0.02 0.28 -0.14 -0.06 28 6 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.03 0.02 -0.01 29 6 0.01 -0.00 -0.01 0.03 0.01 -0.05 0.07 0.02 -0.13 30 6 0.01 -0.01 0.00 0.03 0.00 -0.04 0.05 0.01 -0.11 31 6 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.03 -0.00 32 1 -0.00 0.00 0.00 -0.09 0.00 0.01 0.05 -0.01 -0.01 33 1 -0.01 -0.01 -0.01 -0.13 -0.14 -0.08 0.02 0.13 0.10 34 1 -0.04 -0.03 -0.02 0.01 -0.06 -0.02 0.08 -0.04 -0.02 35 1 -0.00 0.00 0.02 -0.23 -0.02 0.10 0.04 0.01 0.00 36 1 0.14 0.70 0.26 0.03 -0.02 -0.00 -0.00 0.03 0.01 37 1 -0.15 -0.31 -0.03 -0.05 0.06 -0.03 0.07 -0.03 0.03 38 1 0.07 0.16 0.02 -0.01 0.01 0.02 0.01 -0.00 -0.03 39 1 0.08 0.18 0.03 0.01 -0.01 -0.02 -0.02 0.01 0.02 40 1 -0.14 -0.28 -0.04 -0.03 0.05 -0.06 0.05 -0.02 0.07 41 1 0.01 -0.00 -0.01 0.17 -0.02 -0.11 0.48 -0.07 -0.29 42 1 0.01 -0.00 -0.01 0.08 -0.05 -0.06 0.19 -0.09 -0.16 43 1 0.02 -0.01 0.00 0.03 -0.02 -0.09 0.07 -0.02 -0.21 44 1 0.01 0.01 0.01 0.29 0.21 0.07 -0.19 0.05 0.12 45 1 0.03 -0.02 -0.02 0.32 0.17 -0.00 -0.16 0.05 0.16 46 1 -0.00 0.01 0.03 0.08 0.12 0.06 0.00 0.02 -0.00 47 1 0.00 0.01 0.03 0.07 -0.33 -0.28 -0.00 0.03 0.01 48 1 -0.00 -0.02 -0.00 0.13 -0.03 -0.05 0.00 0.07 0.04 55 56 57 A A A Frequencies -- 790.8901 804.5546 808.5731 Red. masses -- 5.8028 1.8900 2.8781 Frc consts -- 2.1386 0.7208 1.1086 IR Inten -- 4.0131 47.7205 19.9142 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.02 0.04 -0.02 0.00 0.01 -0.06 -0.00 0.03 2 9 0.01 0.00 -0.01 0.01 -0.01 -0.00 0.02 -0.01 -0.01 3 9 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.00 -0.01 4 8 -0.03 0.02 0.01 0.03 -0.01 0.01 0.07 -0.03 0.02 5 7 0.01 0.06 0.04 -0.00 -0.01 -0.01 0.00 -0.02 -0.01 6 7 -0.01 -0.04 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 7 7 -0.04 -0.02 0.00 0.01 0.00 0.00 0.01 0.01 0.00 8 7 0.06 0.00 -0.05 0.05 -0.04 0.01 0.15 -0.05 0.02 9 7 -0.12 0.07 -0.11 0.01 0.00 0.00 -0.02 0.01 -0.02 10 6 -0.03 -0.02 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.03 -0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 12 6 0.14 0.02 -0.08 -0.02 0.00 0.02 -0.03 0.01 0.05 13 6 0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 14 6 -0.00 -0.08 0.11 -0.04 0.05 -0.06 -0.11 0.10 -0.12 15 6 0.00 -0.02 0.02 -0.01 0.00 -0.02 -0.03 -0.02 -0.06 16 6 0.02 -0.01 0.03 0.07 0.01 -0.01 0.17 0.00 -0.02 17 6 -0.09 -0.00 -0.06 -0.05 -0.13 -0.05 -0.04 0.09 0.05 18 6 -0.08 0.10 -0.10 0.01 0.11 0.06 -0.05 -0.05 0.01 19 6 -0.09 0.05 -0.08 -0.00 -0.02 -0.01 -0.00 0.03 -0.01 20 6 -0.14 0.05 -0.12 -0.03 -0.07 -0.01 0.00 0.06 -0.01 21 6 0.22 -0.07 -0.12 0.00 0.01 -0.01 0.04 -0.02 -0.04 22 6 0.16 -0.08 -0.10 -0.03 -0.03 -0.02 0.04 0.02 -0.03 23 6 0.08 -0.02 0.07 0.03 0.07 0.01 -0.01 -0.06 0.01 24 6 -0.07 -0.01 0.19 -0.01 -0.04 -0.01 -0.01 0.04 0.04 25 6 -0.07 0.01 0.24 0.01 0.00 -0.01 -0.01 -0.00 0.04 26 6 0.02 0.06 0.02 -0.02 -0.02 -0.00 -0.04 -0.04 -0.00 27 6 -0.02 0.01 -0.00 -0.02 0.01 0.01 -0.03 0.01 0.01 28 6 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 29 6 -0.01 -0.02 0.00 0.00 0.01 0.01 0.00 0.01 0.02 30 6 0.01 -0.01 0.02 -0.01 0.00 0.00 -0.01 0.01 -0.00 31 6 -0.01 -0.03 -0.00 0.01 0.01 0.00 0.01 0.02 -0.00 32 1 -0.03 0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 33 1 -0.03 -0.09 -0.06 0.00 0.02 0.01 0.00 0.03 0.02 34 1 -0.06 0.00 -0.01 0.03 -0.05 -0.01 0.06 -0.14 -0.04 35 1 -0.06 -0.15 0.11 -0.03 0.10 0.01 -0.09 0.20 0.06 36 1 0.02 0.22 0.06 0.15 0.76 0.30 -0.13 -0.49 -0.15 37 1 0.31 -0.12 0.12 0.10 0.21 0.01 -0.02 -0.19 -0.03 38 1 0.03 -0.02 -0.13 -0.01 0.04 -0.01 -0.03 -0.02 -0.05 39 1 -0.11 0.05 0.06 0.03 0.04 0.02 -0.05 -0.03 0.01 40 1 0.22 -0.06 0.29 0.12 0.22 0.02 -0.03 -0.21 0.03 41 1 -0.08 -0.08 -0.02 -0.00 0.05 0.04 -0.00 0.09 0.07 42 1 0.01 0.05 0.02 -0.02 -0.03 -0.00 -0.04 -0.06 -0.01 43 1 0.04 0.05 0.05 -0.03 -0.03 -0.01 -0.06 -0.06 -0.03 44 1 0.12 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.02 -0.01 45 1 0.16 -0.03 -0.09 -0.04 0.03 0.03 -0.06 0.08 0.07 46 1 -0.01 -0.08 -0.14 0.03 0.10 0.14 0.07 0.22 0.29 47 1 -0.03 -0.02 -0.11 0.04 -0.06 0.03 0.09 -0.18 0.00 48 1 -0.01 0.21 0.09 0.05 -0.17 -0.07 0.13 -0.35 -0.16 58 59 60 A A A Frequencies -- 846.1099 870.5334 878.6782 Red. masses -- 1.4658 1.4672 2.8348 Frc consts -- 0.6183 0.6551 1.2895 IR Inten -- 51.5950 14.1081 25.5806 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.01 0.01 -0.03 -0.02 0.04 -0.09 2 9 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 3 9 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 4 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 5 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.01 -0.00 0.00 -0.01 0.01 0.01 -0.05 0.01 0.03 9 7 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.01 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 12 6 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.02 0.01 0.01 13 6 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 14 6 0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.02 -0.02 15 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 16 6 0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.04 -0.00 0.03 17 6 -0.00 0.00 0.00 0.04 -0.02 0.07 0.13 -0.10 0.20 18 6 -0.00 0.00 0.00 0.01 -0.04 0.00 0.06 -0.06 0.04 19 6 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.02 -0.01 -0.01 20 6 0.00 -0.00 0.00 0.02 0.05 0.00 0.03 0.02 0.01 21 6 -0.00 0.00 0.00 -0.03 -0.10 -0.03 0.05 0.01 -0.05 22 6 -0.00 0.00 0.00 -0.03 -0.08 -0.04 0.04 0.03 -0.09 23 6 -0.00 -0.00 -0.00 0.02 0.03 0.01 0.03 0.02 0.02 24 6 0.00 -0.00 -0.00 -0.00 0.05 0.02 -0.11 -0.04 0.04 25 6 0.00 -0.00 -0.00 -0.00 0.04 0.03 -0.09 -0.05 0.05 26 6 -0.02 -0.03 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 27 6 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 28 6 0.04 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.05 -0.09 -0.03 0.00 -0.00 0.00 0.00 -0.01 0.01 30 6 -0.06 -0.09 -0.04 0.00 -0.00 0.00 0.01 -0.01 0.01 31 6 0.05 0.08 0.03 0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 33 1 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.03 0.06 0.06 34 1 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.02 0.02 0.01 35 1 0.01 0.02 -0.01 0.00 0.01 -0.01 0.02 0.04 -0.04 36 1 -0.01 -0.00 -0.00 0.10 -0.06 0.10 0.30 -0.19 0.28 37 1 -0.00 -0.00 -0.00 0.30 0.54 0.07 -0.03 -0.20 -0.01 38 1 -0.00 -0.00 0.00 0.26 0.56 0.04 -0.13 -0.16 -0.13 39 1 0.00 -0.00 0.00 -0.16 -0.25 -0.05 0.11 0.52 0.02 40 1 -0.00 -0.00 -0.00 -0.13 -0.26 -0.01 0.17 0.44 0.12 41 1 -0.04 -0.07 -0.03 -0.00 0.01 0.00 -0.00 0.04 0.02 42 1 0.33 0.57 0.22 0.00 0.00 0.00 -0.00 0.01 0.02 43 1 0.33 0.57 0.21 0.00 0.00 0.00 0.02 -0.00 0.00 44 1 -0.00 0.02 0.02 -0.01 0.00 0.01 -0.03 0.01 0.03 45 1 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.02 0.00 46 1 0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.02 0.02 47 1 0.00 0.00 0.01 0.00 -0.00 0.00 0.01 -0.02 0.00 48 1 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.01 -0.06 -0.03 61 62 63 A A A Frequencies -- 889.0128 890.2489 904.8575 Red. masses -- 1.5317 1.8979 3.6149 Frc consts -- 0.7132 0.8862 1.7438 IR Inten -- 17.9582 31.1119 20.9294 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.01 -0.01 0.03 0.01 -0.01 0.01 2 9 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.05 -0.02 -0.03 3 9 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.06 0.02 0.04 4 8 0.02 -0.02 0.01 0.00 -0.00 0.00 0.12 -0.12 0.04 5 7 -0.02 0.02 0.02 -0.00 0.01 0.01 0.01 -0.05 -0.05 6 7 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.01 0.02 7 7 -0.02 0.03 0.03 -0.01 0.01 0.01 0.01 -0.01 -0.02 8 7 -0.01 -0.00 -0.00 0.03 0.01 -0.00 -0.02 0.00 0.01 9 7 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 10 6 0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.04 0.02 11 6 0.07 -0.12 -0.11 0.02 -0.03 -0.03 -0.03 0.03 0.08 12 6 -0.02 0.03 -0.00 0.00 0.01 -0.00 -0.15 0.16 0.03 13 6 0.01 0.01 -0.03 -0.00 -0.00 -0.00 0.05 0.05 -0.15 14 6 -0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.04 -0.04 0.04 15 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.03 -0.01 0.03 16 6 -0.01 -0.00 0.01 0.02 -0.01 -0.01 -0.03 -0.01 0.02 17 6 0.00 -0.01 -0.01 -0.05 0.07 -0.05 -0.00 0.02 -0.05 18 6 0.01 0.02 0.01 -0.05 -0.06 -0.05 0.00 -0.00 -0.01 19 6 0.00 0.01 0.00 -0.01 -0.04 -0.00 -0.00 -0.00 -0.00 20 6 -0.01 -0.03 -0.00 0.05 0.13 0.01 -0.00 0.00 -0.00 21 6 0.01 0.01 0.00 -0.03 -0.05 0.01 -0.00 -0.00 0.00 22 6 0.00 0.01 -0.00 -0.02 -0.04 0.03 -0.00 -0.00 0.00 23 6 -0.01 -0.02 -0.00 0.03 0.08 0.01 0.00 0.00 0.00 24 6 0.01 0.02 0.00 -0.01 -0.09 -0.03 0.00 -0.00 -0.00 25 6 0.01 0.02 0.00 -0.02 -0.09 -0.03 0.00 -0.00 -0.00 26 6 -0.00 0.01 -0.02 0.00 0.00 -0.00 -0.02 0.06 -0.13 27 6 -0.01 0.02 -0.02 0.00 0.00 -0.00 -0.06 0.08 -0.10 28 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.02 29 6 0.01 -0.01 0.02 0.00 -0.00 0.00 0.03 -0.06 0.12 30 6 0.01 -0.01 0.02 0.00 -0.00 0.00 0.07 -0.07 0.08 31 6 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.02 0.01 32 1 -0.05 0.10 0.09 -0.01 0.03 0.03 0.09 -0.10 -0.15 33 1 -0.34 0.60 0.62 -0.09 0.16 0.16 0.13 -0.28 -0.23 34 1 -0.02 0.02 0.02 -0.01 -0.02 -0.01 -0.09 0.05 0.09 35 1 -0.02 -0.01 0.01 -0.01 -0.01 0.03 -0.07 -0.06 0.08 36 1 0.01 0.03 0.00 -0.15 -0.06 -0.15 -0.03 0.03 -0.07 37 1 -0.02 -0.05 -0.01 0.10 0.25 0.03 0.00 0.01 -0.00 38 1 -0.03 -0.05 -0.01 0.15 0.27 0.08 0.01 0.01 0.01 39 1 -0.07 -0.14 -0.02 0.30 0.53 0.09 0.00 -0.00 0.00 40 1 -0.06 -0.12 -0.01 0.23 0.45 0.03 0.00 -0.00 -0.00 41 1 -0.03 0.00 -0.00 -0.01 -0.02 -0.01 -0.12 0.06 -0.03 42 1 -0.02 -0.01 0.02 -0.00 -0.01 -0.00 -0.07 -0.02 0.13 43 1 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.15 -0.06 -0.06 44 1 -0.06 0.03 0.08 -0.00 0.00 0.01 -0.22 0.25 0.45 45 1 0.04 -0.04 -0.02 0.01 -0.00 -0.00 0.18 -0.15 -0.03 46 1 0.01 0.02 -0.01 0.00 0.01 -0.00 0.05 0.10 -0.01 47 1 0.01 -0.03 -0.04 0.00 -0.01 -0.02 0.03 -0.15 -0.18 48 1 0.01 0.04 0.02 0.01 0.02 0.01 0.07 0.18 0.09 64 65 66 A A A Frequencies -- 913.9753 919.6114 940.7864 Red. masses -- 1.3837 1.4111 5.0229 Frc consts -- 0.6810 0.7031 2.6193 IR Inten -- 28.6798 5.2732 4.3467 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.04 2 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 9 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 4 8 -0.01 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.02 5 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 6 7 -0.00 0.00 -0.00 -0.01 0.02 0.02 0.00 -0.01 0.01 7 7 0.00 0.00 0.00 -0.01 0.02 0.02 -0.01 -0.00 0.00 8 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.16 0.04 -0.21 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 10 6 0.00 0.00 -0.00 0.07 -0.12 -0.12 -0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 -0.01 0.02 0.02 -0.00 0.00 -0.00 12 6 0.00 -0.03 -0.00 -0.01 0.01 0.00 0.00 0.02 -0.00 13 6 0.02 0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 14 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.06 0.01 15 6 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.01 0.02 0.08 16 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.07 0.01 -0.07 17 6 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.14 -0.10 0.34 18 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.15 0.09 -0.12 19 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 20 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.07 0.03 -0.06 21 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.01 0.07 22 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.01 0.14 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.02 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.12 -0.05 -0.05 25 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.05 -0.01 -0.05 26 6 0.02 0.03 0.00 -0.00 0.00 -0.01 0.01 0.02 -0.01 27 6 -0.07 -0.12 -0.05 -0.00 0.01 -0.01 -0.01 -0.00 -0.02 28 6 0.03 0.05 0.02 0.00 -0.00 -0.00 0.01 0.00 -0.00 29 6 -0.02 -0.03 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.01 30 6 0.01 0.01 0.01 0.00 -0.00 0.00 0.01 0.00 0.01 31 6 0.01 0.01 0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 32 1 -0.00 -0.00 0.01 -0.36 0.63 0.63 0.00 0.01 -0.00 33 1 0.00 0.01 0.01 0.07 -0.12 -0.12 -0.01 -0.00 -0.00 34 1 -0.03 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.05 -0.00 35 1 -0.02 -0.02 0.02 -0.00 -0.00 0.00 -0.07 -0.17 -0.06 36 1 -0.01 0.01 -0.02 -0.00 0.00 -0.00 0.15 -0.19 0.52 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.01 0.10 38 1 0.00 0.01 0.00 0.00 0.00 -0.00 0.03 -0.12 0.15 39 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.15 -0.10 0.04 40 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.05 -0.03 -0.06 41 1 0.45 0.78 0.29 -0.01 0.00 -0.01 0.03 0.07 0.01 42 1 0.10 0.18 0.08 -0.00 -0.00 0.01 0.01 0.03 0.03 43 1 -0.06 -0.13 -0.05 0.01 -0.00 -0.01 -0.00 -0.05 -0.03 44 1 0.01 -0.04 -0.06 -0.01 0.02 0.02 -0.01 0.03 0.05 45 1 -0.04 -0.00 -0.00 0.00 -0.00 0.00 0.05 0.01 -0.00 46 1 0.00 -0.00 -0.02 0.00 0.01 -0.00 -0.00 -0.06 -0.15 47 1 -0.00 -0.02 -0.03 0.00 -0.01 -0.01 -0.05 0.06 -0.08 48 1 0.01 0.02 0.01 0.00 0.01 0.00 -0.03 0.32 0.17 67 68 69 A A A Frequencies -- 963.0116 968.7286 989.5144 Red. masses -- 2.3297 1.4414 6.7801 Frc consts -- 1.2730 0.7969 3.9114 IR Inten -- 19.0834 8.3219 16.1563 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.02 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 3 9 -0.05 0.02 0.04 0.02 -0.00 -0.02 0.01 -0.00 -0.01 4 8 -0.05 0.05 0.00 0.02 -0.02 -0.00 -0.00 -0.01 -0.00 5 7 0.01 -0.01 0.02 -0.00 0.00 -0.01 0.04 -0.09 0.11 6 7 -0.04 0.03 -0.05 0.01 -0.01 0.02 -0.15 -0.17 0.09 7 7 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.21 0.36 -0.23 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.29 -0.03 -0.14 11 6 0.01 0.01 -0.02 -0.00 -0.01 0.01 0.18 -0.04 0.14 12 6 0.07 -0.10 0.12 -0.03 0.02 -0.05 0.03 -0.00 0.01 13 6 0.03 0.00 0.03 0.01 0.02 -0.01 0.02 0.03 -0.00 14 6 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.02 0.03 15 6 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.02 16 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 17 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 19 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 23 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 0.01 -0.10 0.01 0.01 0.04 -0.01 -0.01 0.00 27 6 -0.01 0.05 -0.13 -0.02 -0.06 0.03 0.00 -0.00 0.02 28 6 0.03 -0.01 -0.04 -0.01 0.00 0.01 -0.00 0.00 0.00 29 6 0.05 -0.01 0.15 0.04 0.11 -0.02 -0.00 0.01 -0.02 30 6 0.00 -0.08 0.00 -0.06 -0.08 -0.04 -0.00 0.00 0.00 31 6 -0.02 0.03 -0.00 0.02 0.00 0.01 0.00 -0.00 0.00 32 1 -0.03 -0.09 0.03 0.01 0.03 -0.01 -0.39 -0.26 0.03 33 1 0.02 0.04 -0.01 -0.00 -0.02 0.00 -0.20 -0.40 0.29 34 1 -0.05 0.02 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.01 35 1 0.01 0.02 0.02 -0.02 -0.02 0.00 0.00 0.03 0.05 36 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 37 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 38 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 39 1 0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 40 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 41 1 0.04 0.08 -0.18 0.10 0.18 0.15 -0.02 -0.04 0.02 42 1 -0.21 -0.34 0.02 -0.29 -0.51 -0.25 0.01 0.03 -0.01 43 1 0.35 0.30 -0.06 0.25 0.54 0.28 -0.03 -0.02 0.03 44 1 0.24 -0.11 -0.40 -0.09 0.01 0.12 0.07 0.06 0.05 45 1 -0.35 0.26 0.18 0.11 -0.11 -0.07 -0.00 -0.08 -0.02 46 1 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 47 1 0.01 -0.04 -0.03 -0.00 -0.01 -0.01 0.01 -0.05 -0.03 48 1 0.01 0.00 -0.00 -0.00 0.02 0.01 0.01 -0.03 -0.02 70 71 72 A A A Frequencies -- 1004.1549 1005.7954 1016.0814 Red. masses -- 2.4432 1.4255 1.3521 Frc consts -- 1.4515 0.8496 0.8224 IR Inten -- 2.8135 0.2212 0.5205 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.05 0.01 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 5 7 -0.02 -0.03 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 6 7 0.01 0.03 -0.02 0.00 0.01 -0.00 -0.00 -0.00 -0.00 7 7 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 0.03 0.02 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.02 0.02 -0.00 -0.00 0.01 -0.00 0.00 -0.00 12 6 -0.05 -0.03 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 6 0.11 0.09 0.03 0.03 0.03 0.01 -0.00 -0.00 -0.00 14 6 0.06 0.10 0.16 0.02 0.03 0.04 -0.00 -0.00 -0.01 15 6 -0.05 -0.13 -0.11 -0.01 -0.03 -0.03 0.00 0.00 0.00 16 6 -0.05 -0.02 0.05 -0.01 -0.00 0.01 0.00 -0.00 -0.00 17 6 -0.01 -0.00 0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 18 6 -0.02 0.02 -0.06 -0.00 0.02 -0.01 -0.00 -0.01 -0.00 19 6 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 20 6 -0.03 0.03 -0.03 -0.02 -0.02 -0.01 0.01 0.02 0.00 21 6 -0.02 -0.04 0.00 0.05 0.10 0.02 0.01 0.02 -0.00 22 6 0.02 0.04 0.05 -0.06 -0.11 -0.00 -0.01 -0.02 0.00 23 6 -0.01 -0.01 -0.00 0.01 0.02 0.00 -0.01 -0.01 -0.00 24 6 0.04 -0.00 -0.02 0.00 -0.02 -0.01 0.05 0.10 0.01 25 6 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.06 -0.11 -0.01 26 6 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 27 6 0.01 0.01 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 31 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 32 1 0.03 0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 33 1 0.04 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 34 1 -0.09 0.05 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.00 35 1 0.19 0.34 0.37 0.05 0.09 0.09 -0.01 -0.01 -0.01 36 1 0.08 -0.01 0.06 0.01 -0.01 0.02 -0.01 -0.01 -0.01 37 1 0.12 0.24 0.04 -0.29 -0.59 -0.05 -0.05 -0.09 -0.02 38 1 -0.12 -0.28 0.02 0.29 0.62 0.09 0.03 0.09 0.01 39 1 0.00 -0.10 -0.02 0.05 0.08 0.01 -0.28 -0.59 -0.09 40 1 0.04 0.06 0.01 -0.04 -0.08 -0.01 0.29 0.65 0.08 41 1 -0.06 -0.08 -0.00 -0.01 -0.02 -0.00 -0.00 0.00 0.01 42 1 0.03 0.04 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 43 1 -0.04 -0.03 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.01 44 1 -0.11 -0.11 -0.01 -0.03 -0.03 -0.00 0.01 0.00 -0.00 45 1 -0.01 -0.13 -0.06 -0.00 -0.04 -0.02 -0.01 0.01 0.00 46 1 0.06 0.08 0.08 0.02 0.02 0.01 -0.00 0.00 -0.00 47 1 0.09 -0.37 -0.19 0.02 -0.09 -0.05 -0.00 0.01 0.00 48 1 0.15 -0.25 -0.15 0.04 -0.06 -0.04 -0.00 0.01 0.01 73 74 75 A A A Frequencies -- 1034.8917 1045.6289 1047.5069 Red. masses -- 2.6046 2.0937 2.8938 Frc consts -- 1.6436 1.3487 1.8708 IR Inten -- 18.1507 29.0430 7.7786 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 0.02 -0.01 -0.02 -0.01 0.00 0.01 0.00 -0.00 -0.00 4 8 0.03 -0.02 0.01 0.06 -0.04 0.01 0.01 -0.00 0.00 5 7 -0.00 -0.05 0.02 -0.02 -0.02 -0.01 0.00 -0.00 0.01 6 7 -0.07 0.09 -0.12 -0.00 0.03 -0.03 -0.01 0.01 -0.01 7 7 0.02 -0.01 0.03 0.01 -0.00 0.01 0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 0.05 -0.01 -0.00 -0.02 -0.01 0.04 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 10 6 0.03 0.02 -0.00 0.02 0.01 -0.00 0.00 -0.00 0.00 11 6 0.00 -0.04 0.04 0.00 -0.03 0.04 -0.00 -0.00 -0.00 12 6 0.03 -0.04 0.09 -0.01 -0.04 -0.07 0.01 0.00 0.02 13 6 0.09 0.14 -0.10 -0.00 0.15 0.09 -0.02 -0.02 -0.03 14 6 -0.05 -0.01 -0.02 -0.11 0.07 0.03 0.00 -0.02 -0.02 15 6 -0.01 -0.03 0.06 0.10 -0.02 -0.05 -0.00 0.02 0.01 16 6 0.01 -0.01 -0.03 -0.05 -0.01 0.07 0.01 0.00 0.01 17 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.03 -0.00 -0.02 18 6 0.00 -0.01 0.02 0.00 0.00 -0.00 0.01 0.00 -0.01 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 20 6 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.02 0.01 -0.02 21 6 -0.01 0.00 0.01 0.01 -0.00 -0.01 0.13 -0.05 -0.14 22 6 0.01 0.00 -0.02 -0.01 0.00 0.01 -0.10 0.03 0.17 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.03 24 6 -0.02 0.00 0.01 0.01 -0.00 -0.01 0.14 -0.05 -0.14 25 6 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.10 0.03 0.17 26 6 -0.04 -0.01 -0.06 -0.01 -0.03 0.00 -0.00 0.01 -0.01 27 6 0.03 -0.03 0.11 0.01 0.02 -0.03 0.00 -0.01 0.01 28 6 -0.02 -0.00 0.03 0.01 0.00 -0.01 -0.00 -0.00 0.00 29 6 -0.02 0.05 -0.12 0.00 -0.02 0.04 -0.00 0.01 -0.02 30 6 0.02 -0.02 0.04 0.00 0.01 -0.01 0.00 -0.01 0.01 31 6 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.03 -0.15 0.12 0.01 -0.02 0.02 -0.01 -0.02 0.02 33 1 0.01 -0.05 0.04 0.00 -0.03 0.04 -0.01 -0.01 0.00 34 1 -0.21 0.09 0.03 0.09 -0.04 0.01 -0.01 0.00 0.00 35 1 -0.18 -0.20 -0.07 -0.34 -0.29 -0.16 -0.00 -0.02 -0.00 36 1 -0.04 0.02 -0.02 -0.04 0.02 -0.02 0.09 -0.02 0.01 37 1 0.00 0.01 0.02 0.00 0.01 -0.04 0.04 0.03 -0.45 38 1 0.01 -0.01 -0.02 -0.03 0.01 0.01 -0.38 0.17 0.14 39 1 -0.01 0.02 0.03 0.00 -0.00 -0.03 0.07 0.06 -0.43 40 1 0.01 -0.02 -0.01 -0.02 0.02 0.01 -0.43 0.14 0.12 41 1 -0.19 -0.14 0.36 0.03 -0.04 -0.17 -0.02 -0.00 0.07 42 1 -0.08 0.13 -0.11 0.02 -0.00 0.05 -0.02 0.02 -0.02 43 1 -0.15 -0.07 0.30 0.04 -0.01 -0.11 -0.02 -0.01 0.05 44 1 0.18 0.03 -0.19 -0.09 -0.13 -0.02 0.05 0.04 -0.01 45 1 -0.29 0.03 0.07 0.02 -0.14 -0.10 -0.03 0.03 0.02 46 1 0.02 -0.04 -0.16 -0.15 -0.41 -0.19 0.00 0.03 0.04 47 1 -0.04 -0.06 -0.19 -0.12 0.39 0.27 0.01 0.02 0.03 48 1 -0.00 0.30 0.16 -0.25 -0.16 -0.09 0.01 -0.02 -0.01 76 77 78 A A A Frequencies -- 1063.0342 1080.3281 1105.6672 Red. masses -- 3.4653 2.1386 2.3079 Frc consts -- 2.3072 1.4706 1.6623 IR Inten -- 76.3433 32.6354 78.8372 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 3 9 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.01 4 8 0.00 -0.00 -0.00 -0.05 0.02 -0.02 0.01 -0.01 -0.00 5 7 0.02 0.02 -0.06 -0.02 -0.01 -0.01 -0.00 -0.01 -0.00 6 7 0.11 -0.16 0.23 -0.01 0.02 -0.03 -0.00 0.00 -0.00 7 7 -0.04 0.02 -0.04 0.01 -0.00 0.00 0.00 0.00 -0.00 8 7 0.01 -0.00 -0.00 0.01 0.01 -0.03 -0.13 -0.01 0.13 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.06 -0.04 0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 11 6 -0.00 0.16 -0.16 0.00 -0.04 0.05 0.00 -0.00 0.01 12 6 -0.05 -0.09 0.05 -0.01 0.02 -0.05 0.00 -0.02 -0.02 13 6 0.09 0.13 0.01 0.10 0.04 0.07 0.02 0.09 0.03 14 6 -0.04 0.03 -0.01 -0.01 0.02 -0.04 -0.02 -0.05 -0.04 15 6 -0.00 -0.04 0.04 -0.04 -0.06 0.09 -0.02 0.02 0.03 16 6 0.01 -0.00 -0.02 0.04 0.01 -0.10 0.12 0.01 -0.07 17 6 -0.00 0.00 -0.00 -0.01 -0.00 0.02 0.06 0.01 -0.07 18 6 0.01 -0.01 0.02 0.02 -0.03 0.07 -0.05 0.03 -0.05 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.01 -0.01 0.01 0.05 -0.03 0.05 -0.08 0.05 -0.07 21 6 0.01 -0.01 -0.01 0.03 -0.01 -0.03 -0.02 0.01 0.02 22 6 -0.01 0.00 -0.00 -0.01 0.01 -0.02 0.00 -0.01 0.04 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 24 6 -0.00 0.00 -0.01 -0.02 0.01 -0.01 0.05 -0.02 0.00 25 6 -0.01 0.00 0.01 -0.02 0.00 0.03 0.01 -0.00 -0.04 26 6 -0.03 -0.03 -0.04 0.01 -0.06 0.09 -0.00 -0.04 0.04 27 6 0.02 0.00 0.03 -0.04 0.05 -0.04 -0.02 0.03 -0.02 28 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 29 6 -0.01 0.01 -0.03 0.02 -0.03 0.05 0.01 -0.02 0.02 30 6 0.01 -0.01 0.02 -0.04 0.04 -0.05 -0.02 0.02 -0.02 31 6 0.00 0.01 0.00 0.03 -0.02 0.00 0.02 -0.01 0.01 32 1 0.05 0.28 -0.25 0.00 -0.02 0.03 -0.00 -0.01 0.01 33 1 0.20 0.36 -0.25 -0.04 -0.09 0.06 0.00 -0.00 0.01 34 1 -0.10 0.04 0.00 0.02 -0.01 -0.02 0.03 -0.04 -0.02 35 1 -0.14 -0.12 -0.07 0.03 0.03 -0.18 -0.19 -0.21 0.16 36 1 -0.06 0.03 -0.03 -0.24 0.10 -0.10 0.68 -0.25 0.23 37 1 0.00 0.01 -0.05 0.00 0.03 -0.14 0.02 -0.06 0.20 38 1 -0.04 0.02 -0.01 -0.08 0.04 -0.04 0.04 -0.02 0.05 39 1 -0.01 0.01 -0.03 -0.05 0.03 -0.08 0.08 -0.05 0.11 40 1 -0.05 0.02 0.01 -0.11 0.05 0.02 0.10 -0.04 -0.03 41 1 -0.09 -0.09 0.10 0.08 0.02 -0.31 0.06 -0.00 -0.20 42 1 -0.04 0.06 -0.02 0.25 -0.15 0.04 0.17 -0.09 0.01 43 1 -0.04 -0.04 0.07 -0.00 0.04 -0.13 -0.02 0.02 -0.02 44 1 -0.11 -0.28 -0.22 -0.12 -0.09 0.03 -0.03 -0.07 -0.04 45 1 -0.24 0.01 0.06 0.14 -0.08 -0.06 -0.01 -0.06 -0.03 46 1 0.01 -0.06 -0.15 0.08 0.05 -0.19 0.02 0.10 0.06 47 1 -0.04 -0.06 -0.16 -0.02 -0.21 -0.35 0.01 -0.04 -0.03 48 1 -0.01 0.22 0.11 0.07 0.44 0.23 0.04 0.06 0.04 79 80 81 A A A Frequencies -- 1126.4416 1140.1811 1153.3755 Red. masses -- 1.5969 2.2604 2.1072 Frc consts -- 1.1938 1.7313 1.6515 IR Inten -- 33.0332 18.0917 25.2061 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 2 9 -0.02 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 3 9 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 8 -0.01 0.01 -0.00 0.01 0.01 0.01 -0.06 0.03 -0.02 5 7 0.01 -0.01 0.00 0.01 0.00 0.01 -0.01 0.01 -0.03 6 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 7 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 8 7 0.04 -0.01 -0.00 0.01 -0.02 0.07 0.08 -0.03 0.04 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 11 6 -0.00 0.02 -0.02 -0.00 0.01 -0.01 -0.00 -0.02 0.02 12 6 -0.01 0.01 0.05 0.00 0.01 0.02 -0.01 0.03 -0.00 13 6 0.06 -0.01 -0.08 -0.08 -0.12 -0.05 0.14 -0.02 0.02 14 6 -0.01 -0.04 -0.01 -0.02 0.22 0.01 -0.03 -0.06 -0.09 15 6 0.01 0.04 -0.01 0.06 -0.13 0.03 -0.02 0.05 0.03 16 6 -0.06 -0.01 0.08 -0.01 -0.05 0.01 -0.10 -0.02 0.12 17 6 -0.01 0.00 0.00 0.01 0.01 -0.04 -0.01 0.02 -0.04 18 6 0.00 0.00 -0.02 -0.02 0.01 -0.00 -0.01 0.00 -0.01 19 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 20 6 -0.01 0.01 -0.01 -0.04 0.02 -0.02 -0.05 0.02 0.01 21 6 -0.00 0.00 0.00 0.01 -0.00 0.00 0.04 -0.02 0.01 22 6 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.01 0.01 -0.03 23 6 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 0.03 24 6 0.00 -0.00 -0.00 0.03 -0.02 0.00 0.06 -0.03 0.01 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.01 0.01 -0.06 26 6 0.03 -0.02 0.01 0.02 0.02 -0.01 0.00 -0.02 0.01 27 6 -0.06 0.05 -0.03 -0.01 0.00 -0.01 -0.00 -0.00 0.03 28 6 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 0.05 -0.03 -0.00 0.01 -0.00 -0.00 -0.02 0.01 0.00 30 6 -0.07 0.04 0.01 -0.01 0.00 0.01 0.02 -0.00 -0.02 31 6 0.04 -0.03 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.01 32 1 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.03 -0.02 33 1 0.03 0.04 -0.03 0.01 0.03 -0.02 -0.06 -0.08 0.05 34 1 -0.15 0.07 0.01 0.08 -0.02 0.00 -0.07 0.04 -0.01 35 1 0.02 -0.02 -0.08 0.11 0.31 -0.26 0.14 0.04 -0.43 36 1 -0.03 0.01 -0.01 0.30 -0.09 0.10 0.18 -0.08 0.05 37 1 -0.00 0.00 0.01 0.05 -0.04 0.14 0.13 -0.09 0.28 38 1 0.02 -0.01 0.01 -0.07 0.03 -0.01 -0.24 0.12 -0.07 39 1 0.01 -0.00 0.00 0.07 -0.05 0.11 0.15 -0.11 0.30 40 1 0.03 -0.02 0.00 -0.02 0.02 -0.03 -0.22 0.12 -0.09 41 1 -0.03 0.05 -0.08 -0.02 0.04 0.07 -0.07 -0.03 0.11 42 1 0.66 -0.37 -0.05 0.10 -0.06 -0.01 -0.26 0.15 0.02 43 1 -0.30 0.02 0.41 -0.07 0.00 0.12 0.13 0.00 -0.22 44 1 0.05 0.06 -0.01 0.08 0.14 0.06 -0.13 -0.13 -0.02 45 1 -0.10 -0.02 0.03 -0.03 0.03 0.03 0.12 0.07 0.03 46 1 -0.03 0.01 0.08 0.01 -0.32 -0.43 0.01 0.09 0.06 47 1 0.01 0.07 0.11 -0.10 0.02 -0.23 0.02 -0.01 0.00 48 1 -0.02 -0.12 -0.06 -0.10 0.31 0.15 0.01 0.01 0.01 82 83 84 A A A Frequencies -- 1156.5583 1170.9530 1188.4414 Red. masses -- 1.5112 1.7426 1.8537 Frc consts -- 1.1910 1.4078 1.5425 IR Inten -- 5.8481 93.6903 40.9777 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 -0.04 0.01 0.03 0.00 -0.00 -0.00 4 8 -0.03 0.02 -0.01 -0.04 0.02 -0.00 -0.00 0.00 -0.00 5 7 -0.00 0.00 -0.01 -0.03 0.03 -0.04 -0.05 -0.03 0.01 6 7 0.00 -0.00 0.00 0.01 -0.01 0.02 -0.03 -0.01 -0.01 7 7 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.08 0.08 8 7 0.03 -0.03 0.05 -0.02 0.00 0.00 -0.00 0.00 0.00 9 7 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.10 0.08 -0.14 11 6 -0.00 -0.01 0.01 -0.00 -0.05 0.05 0.09 -0.04 0.09 12 6 -0.01 0.01 0.00 0.00 0.01 -0.04 0.04 0.02 0.00 13 6 0.06 -0.02 0.00 0.02 -0.03 0.11 0.00 -0.01 -0.00 14 6 -0.02 0.01 -0.05 -0.02 -0.01 0.00 -0.00 -0.01 -0.00 15 6 -0.00 0.01 0.02 0.01 0.00 -0.00 0.00 0.00 0.00 16 6 -0.03 -0.02 0.06 0.04 0.01 -0.04 0.00 0.00 -0.00 17 6 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 0.01 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.00 19 6 -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.01 0.01 -0.06 0.01 -0.00 0.01 0.00 -0.00 0.00 21 6 -0.07 0.03 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 6 0.02 -0.02 0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 0.02 -0.01 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.04 0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 0.03 -0.02 0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.01 0.01 0.02 0.03 -0.12 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.01 0.02 0.00 -0.03 0.00 -0.00 0.00 28 6 -0.00 0.00 -0.00 0.06 -0.01 -0.05 -0.00 0.00 0.00 29 6 -0.01 0.00 0.00 0.03 -0.01 -0.02 0.00 0.00 -0.00 30 6 0.01 -0.00 -0.01 -0.02 -0.01 0.05 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.00 0.00 0.00 32 1 0.01 0.01 -0.01 0.03 0.06 -0.04 0.03 0.50 -0.47 33 1 -0.03 -0.04 0.02 -0.12 -0.16 0.10 0.55 0.37 -0.06 34 1 -0.00 0.01 -0.00 0.22 -0.10 -0.02 0.00 -0.00 -0.00 35 1 0.07 0.05 -0.25 -0.04 -0.02 0.02 0.00 -0.00 -0.00 36 1 0.10 -0.02 0.03 0.03 -0.02 0.01 0.01 -0.00 0.00 37 1 -0.17 0.10 -0.29 -0.00 0.00 -0.02 -0.00 0.00 -0.00 38 1 0.37 -0.19 0.14 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 -0.16 0.13 -0.39 -0.01 0.00 -0.01 -0.00 0.00 -0.00 40 1 0.48 -0.24 0.12 -0.00 0.01 0.00 0.00 -0.00 0.00 41 1 -0.03 -0.01 0.05 -0.29 -0.02 0.48 0.00 0.00 -0.00 42 1 -0.12 0.07 0.01 0.15 -0.08 -0.03 0.00 -0.00 -0.00 43 1 0.06 0.00 -0.11 -0.22 -0.03 0.41 0.00 -0.00 -0.00 44 1 -0.05 -0.05 -0.01 -0.21 -0.26 -0.06 0.07 0.06 0.01 45 1 0.05 0.03 0.02 0.27 0.23 0.07 0.06 0.05 0.01 46 1 0.01 0.01 -0.04 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 47 1 -0.01 -0.01 -0.05 -0.01 0.02 0.02 -0.00 0.01 0.01 48 1 -0.00 0.07 0.04 -0.02 0.00 0.00 -0.00 -0.00 -0.00 85 86 87 A A A Frequencies -- 1211.3837 1215.7234 1224.5865 Red. masses -- 2.5581 1.2129 1.7761 Frc consts -- 2.2117 1.0562 1.5692 IR Inten -- 18.4873 7.4382 119.7047 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.05 0.02 0.02 3 9 0.02 -0.01 -0.02 -0.00 0.00 0.00 -0.03 0.01 0.02 4 8 -0.04 0.05 -0.01 0.00 -0.00 0.00 -0.02 0.01 -0.01 5 7 -0.01 0.02 -0.05 0.00 -0.00 0.00 0.03 -0.04 0.05 6 7 0.00 -0.02 0.02 -0.00 0.00 -0.00 -0.01 0.02 -0.02 7 7 0.02 0.00 0.01 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 8 7 -0.05 0.02 -0.02 0.00 -0.00 0.01 -0.01 0.01 -0.01 9 7 0.00 -0.00 0.00 0.02 -0.01 0.02 0.00 -0.00 0.00 10 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 11 6 -0.01 -0.02 0.02 0.00 0.00 -0.00 0.01 0.04 -0.03 12 6 -0.02 0.05 0.07 0.00 -0.00 -0.00 -0.01 0.01 0.00 13 6 0.16 -0.14 -0.14 -0.01 0.01 0.01 0.03 -0.01 0.01 14 6 -0.10 0.02 0.09 0.00 -0.00 -0.01 -0.02 -0.02 0.02 15 6 0.09 -0.01 -0.03 -0.00 0.00 0.00 0.01 0.01 -0.01 16 6 0.07 0.01 -0.07 -0.00 -0.00 0.01 0.02 0.01 -0.02 17 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 18 6 -0.01 -0.00 0.01 -0.01 0.01 -0.02 -0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 20 6 0.02 -0.01 0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 21 6 0.00 -0.00 -0.00 0.01 0.00 -0.05 0.00 -0.00 0.00 22 6 0.00 0.00 -0.01 0.04 -0.02 -0.00 -0.00 0.00 -0.00 23 6 -0.01 0.00 -0.01 -0.06 0.04 -0.06 -0.00 0.00 -0.00 24 6 -0.01 0.00 0.01 -0.01 -0.00 0.04 -0.00 0.00 -0.00 25 6 -0.00 0.00 0.01 -0.03 0.01 0.03 0.00 -0.00 0.00 26 6 0.03 -0.02 0.05 -0.00 -0.00 -0.00 0.09 -0.06 0.03 27 6 -0.03 0.00 0.03 0.00 0.00 -0.00 -0.05 0.04 -0.03 28 6 -0.04 0.01 0.03 0.00 -0.00 -0.00 0.06 -0.01 -0.06 29 6 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.03 30 6 -0.00 0.01 -0.02 -0.00 0.00 0.00 -0.03 0.04 -0.05 31 6 0.00 -0.01 0.02 0.00 -0.00 -0.00 0.12 -0.06 -0.02 32 1 0.04 0.10 -0.06 -0.00 -0.01 0.00 -0.05 -0.12 0.08 33 1 -0.15 -0.16 0.07 0.01 0.01 -0.00 0.16 0.18 -0.09 34 1 -0.24 0.11 -0.01 0.01 -0.01 -0.00 0.12 -0.04 -0.01 35 1 -0.24 -0.04 0.41 0.02 0.01 -0.03 -0.02 0.01 0.08 36 1 0.04 -0.01 0.02 0.08 -0.03 0.04 -0.00 -0.00 0.00 37 1 -0.02 0.02 -0.07 -0.11 0.09 -0.39 0.00 -0.00 0.00 38 1 0.05 -0.02 -0.00 0.54 -0.27 0.07 -0.01 0.01 -0.01 39 1 -0.01 0.00 0.02 0.13 -0.13 0.50 -0.01 0.00 -0.01 40 1 -0.06 0.02 0.00 -0.34 0.16 -0.02 -0.00 0.00 0.00 41 1 0.00 0.02 -0.01 -0.00 -0.00 0.01 -0.42 0.02 0.60 42 1 -0.07 0.04 0.00 -0.00 0.00 0.00 -0.15 0.07 0.04 43 1 0.14 0.03 -0.27 -0.00 -0.00 0.01 0.07 0.04 -0.22 44 1 -0.14 -0.16 -0.08 0.01 0.01 0.01 0.11 0.21 0.10 45 1 0.12 0.25 0.15 -0.01 -0.01 -0.01 -0.15 -0.31 -0.12 46 1 -0.10 -0.29 -0.08 0.00 0.01 0.00 -0.02 -0.04 0.01 47 1 -0.04 0.23 0.16 0.00 -0.01 -0.01 0.00 0.04 0.04 48 1 -0.17 -0.12 -0.06 0.01 0.01 0.00 -0.03 -0.03 -0.01 88 89 90 A A A Frequencies -- 1245.2568 1251.4758 1255.9134 Red. masses -- 3.1959 1.9569 2.0334 Frc consts -- 2.9199 1.8057 1.8897 IR Inten -- 25.5025 10.7205 33.6830 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 2 9 -0.01 0.00 0.01 0.03 -0.01 -0.02 -0.05 0.02 0.03 3 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 4 8 0.01 -0.00 0.00 -0.02 0.01 -0.00 0.04 -0.02 0.00 5 7 -0.00 0.01 -0.01 -0.00 -0.03 0.02 0.03 0.05 -0.03 6 7 -0.00 -0.01 0.00 0.02 0.02 -0.00 -0.05 -0.03 -0.00 7 7 0.01 -0.00 0.01 -0.03 0.01 -0.03 0.05 -0.02 0.05 8 7 -0.02 -0.01 0.04 0.01 0.01 -0.03 0.02 0.01 -0.03 9 7 -0.07 0.04 -0.07 -0.03 0.02 -0.03 -0.01 0.01 -0.01 10 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.01 0.02 -0.01 11 6 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.01 0.00 -0.01 12 6 0.00 -0.01 0.01 -0.00 0.02 -0.02 -0.01 -0.04 0.02 13 6 -0.02 0.01 -0.02 0.05 -0.03 0.04 -0.09 0.06 -0.05 14 6 0.01 0.02 -0.02 -0.02 -0.02 0.02 0.04 0.00 0.01 15 6 -0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.00 -0.00 16 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.03 -0.00 0.01 17 6 0.08 -0.04 0.05 -0.08 0.04 -0.05 -0.06 0.03 -0.03 18 6 0.06 -0.00 -0.03 -0.06 0.01 0.02 -0.04 0.01 0.00 19 6 -0.03 0.02 -0.03 -0.01 0.01 -0.01 -0.00 0.00 -0.00 20 6 -0.07 0.04 -0.10 0.08 -0.05 0.09 0.06 -0.03 0.07 21 6 -0.11 0.06 -0.01 -0.04 0.02 -0.01 -0.00 0.00 -0.00 22 6 0.05 -0.03 0.08 0.02 -0.01 -0.02 0.01 -0.00 -0.02 23 6 0.21 -0.12 0.17 0.09 -0.06 0.10 0.02 -0.01 0.03 24 6 0.08 -0.04 0.06 -0.02 0.01 0.01 -0.03 0.01 0.00 25 6 -0.06 0.04 -0.11 0.02 -0.01 -0.03 0.02 -0.01 -0.00 26 6 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.00 -0.01 0.03 27 6 -0.01 0.01 -0.00 0.02 -0.02 0.01 -0.03 0.02 -0.02 28 6 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 29 6 -0.00 -0.00 0.01 0.01 0.00 -0.02 -0.01 -0.01 0.04 30 6 -0.00 0.01 -0.01 -0.00 -0.01 0.03 0.01 0.01 -0.05 31 6 0.03 -0.02 -0.01 -0.07 0.03 0.02 0.12 -0.05 -0.05 32 1 0.03 0.07 -0.05 -0.07 -0.19 0.15 0.14 0.37 -0.29 33 1 -0.07 -0.08 0.03 0.20 0.19 -0.08 -0.38 -0.35 0.13 34 1 -0.02 -0.00 -0.01 0.07 -0.03 -0.01 -0.18 0.08 0.02 35 1 -0.04 -0.03 0.02 0.04 0.05 -0.03 0.05 -0.01 -0.03 36 1 -0.48 0.20 -0.22 0.49 -0.20 0.24 0.34 -0.14 0.17 37 1 -0.22 0.14 -0.30 -0.16 0.11 -0.39 -0.06 0.04 -0.18 38 1 0.07 -0.04 0.10 -0.10 0.06 -0.04 -0.07 0.04 -0.04 39 1 0.09 -0.05 0.05 -0.09 0.07 -0.21 -0.07 0.05 -0.13 40 1 -0.42 0.22 -0.18 -0.27 0.14 -0.08 -0.10 0.05 -0.02 41 1 -0.04 0.01 0.04 0.06 -0.02 -0.05 -0.06 0.03 0.02 42 1 -0.03 0.01 0.01 0.07 -0.03 -0.03 -0.16 0.08 0.05 43 1 0.01 0.01 -0.03 0.01 -0.01 0.01 -0.06 0.00 0.09 44 1 -0.02 -0.06 -0.04 0.03 0.10 0.08 -0.02 -0.11 -0.11 45 1 0.03 0.07 0.03 -0.03 -0.11 -0.06 -0.01 0.09 0.06 46 1 0.01 0.01 -0.02 -0.02 -0.03 0.01 0.02 0.06 0.03 47 1 -0.01 -0.01 -0.03 0.00 0.03 0.04 0.01 -0.05 -0.02 48 1 0.01 0.03 0.02 -0.02 -0.03 -0.01 0.04 -0.00 -0.00 91 92 93 A A A Frequencies -- 1267.6728 1281.3659 1327.3214 Red. masses -- 1.9225 1.6812 5.9477 Frc consts -- 1.8203 1.6264 6.1738 IR Inten -- 30.9774 61.1054 1.7632 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 0.04 -0.01 -0.03 -0.02 0.00 0.02 0.05 -0.02 -0.04 3 9 0.01 -0.00 -0.00 -0.02 0.01 0.01 -0.10 0.03 0.06 4 8 -0.03 0.01 -0.00 -0.03 0.01 -0.00 0.03 -0.00 -0.02 5 7 0.11 0.01 0.04 0.06 -0.01 0.04 -0.02 -0.00 -0.01 6 7 -0.09 -0.02 -0.03 -0.03 0.00 -0.02 -0.00 -0.01 0.00 7 7 0.05 -0.03 0.06 0.00 -0.01 0.02 0.00 0.01 -0.01 8 7 -0.00 -0.00 0.01 -0.01 0.00 0.01 0.02 0.02 -0.08 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 10 6 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.00 0.01 11 6 -0.01 0.06 -0.07 -0.00 0.03 -0.03 -0.00 -0.00 0.00 12 6 -0.06 -0.03 -0.01 -0.03 0.01 -0.01 0.01 -0.01 -0.01 13 6 0.05 -0.01 0.05 0.09 -0.04 0.04 -0.01 0.01 -0.03 14 6 -0.02 -0.00 -0.00 -0.05 -0.03 0.01 0.01 -0.00 0.01 15 6 0.00 0.00 0.00 0.03 0.01 -0.00 0.00 -0.00 -0.01 16 6 0.01 0.01 -0.01 0.02 0.01 -0.02 -0.02 0.01 -0.02 17 6 0.01 -0.00 0.00 0.02 -0.01 0.00 0.09 -0.01 -0.02 18 6 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.04 -0.06 0.16 19 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.02 20 6 -0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.23 0.09 0.16 21 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.15 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.13 -0.07 0.01 23 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.09 0.03 0.15 24 6 0.00 -0.00 0.00 0.01 -0.00 0.00 0.02 0.01 -0.15 25 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.09 -0.04 -0.04 26 6 0.02 -0.00 -0.02 -0.05 0.03 -0.01 -0.08 -0.01 0.14 27 6 0.03 -0.02 0.01 -0.01 0.00 0.02 0.06 -0.02 -0.05 28 6 -0.03 0.03 -0.02 0.06 -0.04 0.02 0.24 -0.11 -0.09 29 6 0.01 0.01 -0.03 0.04 -0.03 0.02 0.06 -0.00 -0.08 30 6 -0.02 -0.00 0.04 0.03 -0.01 -0.02 -0.10 0.08 -0.05 31 6 -0.10 0.03 0.07 0.02 0.03 -0.12 -0.10 -0.00 0.15 32 1 0.12 0.38 -0.30 0.00 0.05 -0.04 0.03 0.04 -0.02 33 1 -0.38 -0.27 0.07 -0.05 -0.01 -0.02 -0.00 -0.00 0.01 34 1 0.23 -0.10 -0.01 0.07 -0.03 -0.01 -0.35 0.16 0.02 35 1 -0.00 0.02 -0.00 0.05 0.12 0.03 -0.00 -0.00 0.04 36 1 -0.03 0.01 -0.02 -0.05 0.02 -0.03 0.03 0.02 -0.06 37 1 0.00 -0.00 0.01 0.00 -0.00 0.02 -0.04 0.05 -0.25 38 1 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.06 0.04 -0.02 39 1 0.01 -0.00 0.01 0.01 -0.01 0.02 0.15 -0.10 0.23 40 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.36 -0.17 -0.00 41 1 -0.04 -0.03 0.12 0.21 0.01 -0.36 0.05 -0.03 0.01 42 1 0.24 -0.12 -0.05 -0.42 0.23 0.05 -0.14 0.11 -0.09 43 1 0.13 0.01 -0.23 -0.29 -0.04 0.55 -0.14 0.09 -0.02 44 1 0.08 0.20 0.12 0.02 0.11 0.07 0.05 0.06 0.04 45 1 -0.21 -0.34 -0.13 -0.08 -0.25 -0.09 -0.01 0.05 0.01 46 1 -0.01 -0.02 -0.01 -0.03 -0.08 -0.01 -0.00 0.00 0.02 47 1 -0.00 0.01 0.01 -0.01 0.07 0.04 -0.00 0.01 0.03 48 1 -0.01 0.00 0.00 -0.06 -0.01 -0.00 -0.00 0.01 -0.00 94 95 96 A A A Frequencies -- 1329.1407 1341.4930 1342.2342 Red. masses -- 6.4486 2.8591 3.3262 Frc consts -- 6.7121 3.0315 3.5306 IR Inten -- 24.3644 3.0901 47.4069 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 0.06 -0.02 -0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 3 9 -0.11 0.04 0.07 0.01 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.01 0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 5 7 -0.03 0.00 -0.02 -0.02 -0.01 0.00 -0.14 -0.05 -0.03 6 7 0.00 -0.01 0.01 -0.03 -0.01 -0.00 -0.13 -0.08 0.00 7 7 0.00 0.01 -0.01 -0.01 0.02 -0.03 -0.05 0.11 -0.14 8 7 -0.00 -0.03 0.07 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 0.01 -0.00 0.01 0.04 -0.01 0.03 0.22 -0.04 0.17 11 6 -0.00 -0.01 0.01 0.01 -0.00 0.00 0.02 -0.02 0.04 12 6 0.01 -0.00 0.00 0.00 -0.02 -0.03 0.06 -0.00 0.00 13 6 0.01 -0.01 -0.06 0.01 0.05 0.04 0.00 0.02 0.00 14 6 0.02 0.04 -0.03 -0.09 -0.10 -0.04 -0.02 -0.02 -0.01 15 6 -0.01 -0.00 0.01 0.06 -0.00 0.02 0.01 0.00 0.01 16 6 0.01 -0.02 0.03 0.02 0.01 -0.01 -0.00 0.00 0.00 17 6 -0.08 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.03 0.05 -0.13 -0.00 -0.01 0.02 0.00 0.00 -0.00 19 6 -0.01 0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 0.21 -0.08 -0.16 0.01 0.00 -0.03 -0.00 0.00 0.00 21 6 0.01 -0.02 0.14 0.00 -0.00 0.02 -0.00 0.00 -0.00 22 6 -0.13 0.06 -0.01 -0.02 0.01 0.01 0.00 -0.00 -0.00 23 6 0.09 -0.02 -0.14 0.03 -0.01 -0.04 -0.00 0.00 0.01 24 6 -0.01 -0.01 0.14 0.01 -0.01 0.02 -0.00 0.00 -0.00 25 6 -0.09 0.04 0.03 -0.03 0.01 -0.00 0.00 -0.00 0.00 26 6 -0.07 -0.02 0.17 -0.12 0.08 -0.04 0.06 -0.04 0.01 27 6 0.05 -0.02 -0.03 0.07 0.01 -0.13 -0.03 -0.00 0.06 28 6 0.28 -0.12 -0.11 0.02 -0.06 0.12 -0.03 0.04 -0.06 29 6 0.09 -0.02 -0.10 -0.13 0.07 -0.00 0.05 -0.04 0.01 30 6 -0.13 0.09 -0.04 0.06 0.00 -0.10 -0.02 -0.01 0.05 31 6 -0.12 0.01 0.15 0.07 -0.08 0.12 -0.02 0.04 -0.07 32 1 0.03 0.03 -0.02 0.09 0.10 -0.05 0.46 0.54 -0.28 33 1 0.00 -0.00 0.01 0.03 0.02 -0.00 0.16 0.10 -0.01 34 1 -0.23 0.09 -0.01 -0.13 0.06 0.02 0.02 -0.01 -0.00 35 1 -0.10 -0.12 -0.01 0.39 0.64 0.21 0.07 0.12 0.07 36 1 -0.00 -0.02 0.06 0.01 -0.01 -0.00 -0.01 0.00 -0.00 37 1 0.04 -0.04 0.24 -0.02 0.01 -0.04 0.00 -0.00 0.01 38 1 0.08 -0.05 0.03 -0.03 0.01 0.01 0.01 -0.00 -0.00 39 1 -0.13 0.09 -0.22 0.02 -0.01 0.06 -0.00 0.00 -0.01 40 1 -0.32 0.15 0.00 0.06 -0.03 0.01 -0.01 0.00 -0.00 41 1 0.08 -0.03 -0.05 -0.07 -0.00 0.10 0.02 -0.00 -0.03 42 1 -0.23 0.17 -0.10 0.19 -0.10 -0.03 -0.07 0.03 0.02 43 1 -0.18 0.11 0.00 0.01 -0.00 -0.01 0.01 -0.01 0.00 44 1 0.04 0.04 0.02 0.08 0.12 0.08 0.26 0.28 0.10 45 1 -0.03 0.05 0.02 0.01 0.03 -0.01 -0.03 0.02 -0.00 46 1 0.02 0.03 -0.03 -0.03 -0.14 -0.04 -0.00 -0.02 -0.01 47 1 -0.00 -0.02 -0.02 -0.04 0.15 0.03 -0.01 0.03 0.00 48 1 0.04 0.01 0.01 -0.15 0.07 0.05 -0.02 0.01 0.01 97 98 99 A A A Frequencies -- 1346.3087 1351.7347 1377.4620 Red. masses -- 1.6520 2.1028 2.8173 Frc consts -- 1.7642 2.2637 3.1495 IR Inten -- 6.6196 25.8219 9.2708 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 3 9 0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 0.03 -0.01 -0.01 0.02 -0.00 -0.02 5 7 -0.00 0.00 -0.00 -0.01 0.03 -0.02 0.04 -0.00 0.03 6 7 -0.00 -0.00 0.00 0.06 0.02 0.01 -0.02 0.00 -0.01 7 7 -0.00 0.00 -0.00 0.03 -0.03 0.04 -0.02 -0.00 -0.01 8 7 -0.00 -0.01 0.03 0.00 -0.00 -0.00 0.02 0.03 -0.11 9 7 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 -0.06 0.01 -0.05 0.00 -0.01 0.01 11 6 0.00 -0.00 0.00 -0.02 -0.01 -0.00 0.02 0.01 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.04 -0.01 -0.02 -0.01 -0.01 13 6 0.00 0.00 0.00 -0.04 0.08 0.01 -0.02 0.00 0.02 14 6 -0.01 -0.01 -0.02 -0.06 -0.09 -0.07 -0.01 -0.01 0.10 15 6 0.01 -0.00 0.01 0.06 -0.01 0.03 -0.01 0.01 -0.03 16 6 0.00 -0.00 0.00 -0.00 0.01 0.01 0.02 0.01 -0.04 17 6 -0.02 -0.00 0.02 -0.00 0.00 -0.00 0.05 0.01 -0.06 18 6 0.02 0.02 -0.06 0.00 -0.00 0.01 -0.06 -0.07 0.26 19 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 0.02 -0.01 -0.00 0.00 0.00 -0.01 -0.01 0.03 -0.13 21 6 -0.02 0.02 -0.07 -0.00 -0.00 0.00 0.01 -0.00 -0.01 22 6 0.03 -0.01 -0.02 -0.00 0.00 0.00 -0.09 0.04 0.01 23 6 -0.11 0.04 0.13 0.00 -0.00 -0.00 0.01 -0.01 0.01 24 6 -0.00 0.01 -0.03 0.00 -0.00 0.00 0.07 -0.04 0.08 25 6 0.09 -0.04 0.01 -0.00 0.00 0.00 -0.06 0.03 -0.03 26 6 -0.01 0.01 -0.00 0.07 -0.06 0.03 0.01 0.00 0.00 27 6 0.01 0.00 -0.01 -0.02 -0.01 0.07 0.01 -0.01 0.01 28 6 0.01 -0.01 0.01 -0.02 0.05 -0.10 -0.01 0.02 -0.03 29 6 -0.01 0.01 -0.00 0.07 -0.04 0.00 0.00 -0.00 0.01 30 6 0.01 0.00 -0.01 -0.04 -0.00 0.08 -0.00 -0.01 0.02 31 6 0.01 -0.01 0.02 -0.04 0.05 -0.07 -0.00 0.01 -0.02 32 1 0.00 0.00 -0.00 -0.12 -0.14 0.07 0.01 0.02 -0.01 33 1 0.00 0.00 0.00 -0.08 -0.07 0.02 0.03 0.03 -0.01 34 1 0.01 -0.01 -0.00 -0.26 0.12 0.01 -0.29 0.14 0.02 35 1 0.03 0.07 0.06 0.36 0.64 0.37 0.14 -0.02 -0.46 36 1 -0.08 0.02 -0.01 0.00 -0.01 0.00 0.20 -0.05 0.01 37 1 0.16 -0.13 0.46 0.00 -0.00 0.01 0.10 -0.07 0.26 38 1 0.38 -0.19 0.04 0.01 -0.01 0.00 0.44 -0.22 0.09 39 1 -0.13 0.13 -0.45 -0.00 0.00 -0.01 -0.04 0.05 -0.27 40 1 -0.45 0.21 -0.07 -0.00 -0.00 0.00 -0.05 0.04 -0.03 41 1 -0.00 -0.00 0.00 0.02 -0.02 0.00 -0.01 -0.01 0.04 42 1 0.01 -0.00 -0.00 -0.01 0.00 0.01 0.05 -0.03 0.01 43 1 -0.00 0.00 0.00 0.04 0.00 -0.07 0.03 -0.01 -0.03 44 1 0.00 0.01 0.01 0.03 0.02 0.02 -0.06 -0.05 0.01 45 1 0.00 0.00 -0.00 0.00 0.10 0.03 0.05 0.06 0.02 46 1 0.00 -0.02 -0.02 0.00 -0.11 -0.06 -0.04 0.01 0.11 47 1 -0.01 0.02 -0.00 -0.06 0.16 0.01 0.05 -0.05 0.07 48 1 -0.02 0.02 0.01 -0.13 0.10 0.07 0.00 -0.05 -0.05 100 101 102 A A A Frequencies -- 1383.5240 1405.8877 1407.8540 Red. masses -- 2.6978 1.6754 1.5848 Frc consts -- 3.0425 1.9510 1.8507 IR Inten -- 1.2510 23.7371 20.3671 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 2 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 0.02 -0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.00 5 7 0.21 -0.00 0.11 -0.04 -0.01 -0.04 0.03 0.01 0.03 6 7 -0.10 0.01 -0.07 0.01 0.00 0.00 -0.01 -0.00 -0.00 7 7 -0.16 -0.02 -0.07 0.01 0.01 0.00 -0.00 -0.00 0.00 8 7 0.00 -0.01 0.01 0.02 0.02 -0.05 0.01 0.01 -0.04 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.02 -0.04 0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 0.12 0.04 0.03 -0.00 -0.01 0.01 -0.01 0.01 -0.01 12 6 -0.06 0.02 -0.01 0.06 0.10 0.06 -0.06 -0.09 -0.06 13 6 -0.04 -0.00 -0.00 -0.03 -0.03 -0.01 0.04 -0.00 0.02 14 6 0.01 0.00 -0.05 0.04 0.01 -0.10 0.05 0.03 -0.10 15 6 0.01 -0.01 0.01 0.01 -0.02 0.02 -0.00 0.00 0.04 16 6 -0.01 -0.00 0.02 -0.06 0.00 0.06 -0.05 -0.01 0.06 17 6 -0.01 -0.00 0.01 0.01 0.01 -0.03 0.00 0.01 -0.02 18 6 0.01 0.01 -0.04 -0.02 -0.02 0.08 -0.01 -0.02 0.05 19 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 -0.00 0.02 -0.01 0.01 -0.02 -0.00 0.01 -0.01 21 6 -0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 22 6 0.01 -0.01 -0.00 -0.03 0.01 -0.01 -0.02 0.01 -0.00 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 24 6 -0.01 0.01 -0.01 0.02 -0.01 0.02 0.02 -0.01 0.02 25 6 0.01 -0.00 0.00 -0.02 0.01 -0.02 -0.01 0.01 -0.01 26 6 -0.00 -0.00 0.01 -0.00 0.01 -0.00 0.01 -0.01 -0.02 27 6 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.02 0.01 -0.00 28 6 0.00 0.01 -0.03 0.00 -0.01 0.01 -0.00 -0.01 0.03 29 6 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 30 6 -0.01 -0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 31 6 -0.01 0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 0.01 32 1 0.05 0.09 -0.05 0.01 0.02 -0.01 -0.01 -0.03 0.02 33 1 0.22 0.12 0.01 -0.02 -0.03 0.02 0.02 0.04 -0.02 34 1 -0.21 0.09 0.01 0.23 -0.10 -0.00 0.09 -0.03 0.00 35 1 -0.00 0.09 0.22 -0.15 -0.00 0.53 -0.29 -0.19 0.49 36 1 -0.02 0.01 0.00 0.09 -0.03 0.01 0.07 -0.02 0.01 37 1 -0.01 0.01 -0.03 0.02 -0.01 0.03 0.01 -0.01 0.01 38 1 -0.06 0.03 -0.01 0.12 -0.06 0.02 0.08 -0.04 0.01 39 1 0.00 -0.01 0.04 -0.01 0.01 -0.08 -0.00 0.01 -0.06 40 1 0.00 -0.01 0.00 0.03 -0.00 -0.01 0.02 -0.00 -0.01 41 1 0.00 -0.01 0.01 0.01 0.01 -0.02 -0.01 0.01 -0.02 42 1 0.03 -0.02 -0.00 -0.02 0.01 -0.00 -0.06 0.03 0.00 43 1 0.02 0.00 -0.04 -0.01 0.00 0.02 -0.03 0.00 0.03 44 1 -0.46 -0.56 -0.21 -0.13 -0.30 -0.30 0.17 0.35 0.28 45 1 0.25 0.14 0.07 -0.17 -0.50 -0.17 0.21 0.46 0.16 46 1 0.03 0.01 -0.04 0.07 0.05 -0.07 0.03 -0.01 -0.16 47 1 -0.04 0.05 -0.02 -0.08 0.09 -0.04 -0.02 -0.03 -0.12 48 1 -0.01 0.05 0.03 0.00 0.07 0.05 0.04 -0.05 0.01 103 104 105 A A A Frequencies -- 1425.7217 1439.4047 1461.5020 Red. masses -- 1.2377 4.0756 2.0396 Frc consts -- 1.4823 4.9752 2.5668 IR Inten -- 9.4529 32.8162 43.7118 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 3 9 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 4 8 -0.00 0.00 -0.00 -0.02 -0.00 0.01 -0.03 -0.01 0.04 5 7 0.00 -0.00 0.01 -0.03 0.10 -0.12 0.04 0.02 0.01 6 7 -0.01 -0.01 0.00 0.15 0.12 -0.03 -0.03 -0.02 0.01 7 7 0.01 0.00 0.00 -0.18 -0.04 -0.06 0.00 0.00 -0.00 8 7 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.01 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 0.01 0.01 -0.00 -0.16 -0.18 0.09 0.02 0.03 -0.01 11 6 -0.01 -0.00 -0.01 0.26 0.03 0.11 -0.02 -0.02 0.01 12 6 -0.01 -0.01 -0.01 -0.01 -0.06 0.02 -0.02 -0.02 0.02 13 6 0.02 -0.01 0.00 0.02 0.02 -0.02 -0.03 0.08 -0.09 14 6 0.01 0.01 0.00 -0.01 -0.00 0.02 -0.02 -0.04 0.04 15 6 -0.00 -0.11 -0.08 0.00 -0.01 -0.02 0.01 0.00 -0.01 16 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.00 0.00 19 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.02 0.02 22 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.03 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 0.02 24 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 26 6 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.08 -0.02 -0.06 27 6 -0.00 0.00 -0.00 -0.02 0.01 0.00 -0.08 0.04 0.02 28 6 -0.00 -0.00 0.01 0.00 -0.01 0.03 0.02 -0.05 0.10 29 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.07 -0.01 -0.07 30 6 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.07 0.04 0.01 31 6 0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.00 -0.03 0.08 32 1 0.00 -0.01 0.01 -0.04 0.19 -0.22 -0.00 -0.05 0.05 33 1 0.01 0.02 -0.02 -0.18 -0.40 0.31 0.07 0.07 -0.03 34 1 -0.03 0.01 -0.00 0.24 -0.11 -0.01 0.64 -0.31 -0.02 35 1 -0.04 -0.05 0.02 0.02 0.01 -0.05 0.21 0.20 -0.15 36 1 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.02 37 1 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.08 38 1 0.00 -0.00 0.00 0.02 -0.01 -0.00 0.07 -0.03 -0.02 39 1 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.09 40 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.06 -0.02 -0.01 41 1 -0.01 0.00 0.00 0.00 0.01 -0.04 0.03 0.05 -0.20 42 1 -0.01 0.01 0.00 -0.07 0.05 -0.01 -0.20 0.14 -0.06 43 1 -0.01 -0.00 0.01 -0.02 0.01 0.00 -0.01 0.05 -0.12 44 1 0.03 0.06 0.04 0.16 0.24 0.22 -0.01 -0.09 -0.18 45 1 0.04 0.07 0.02 -0.35 -0.04 -0.02 0.18 0.14 0.10 46 1 0.24 0.38 0.38 0.02 0.04 0.09 -0.03 -0.03 0.11 47 1 -0.22 0.37 0.38 -0.02 0.05 0.06 0.01 -0.00 -0.02 48 1 0.01 0.52 0.12 -0.02 0.08 0.01 -0.11 0.03 -0.00 106 107 108 A A A Frequencies -- 1471.5189 1489.1705 1505.8850 Red. masses -- 3.1609 1.5781 1.1366 Frc consts -- 4.0327 2.0620 1.5185 IR Inten -- 20.9903 83.3342 15.9005 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 3 9 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 4 8 -0.01 -0.00 0.01 0.01 0.00 -0.02 0.01 -0.00 -0.01 5 7 0.01 0.01 -0.00 -0.03 -0.06 0.03 -0.00 0.01 -0.00 6 7 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 7 7 -0.00 0.00 -0.00 0.02 0.00 0.01 -0.00 0.00 -0.00 8 7 0.00 0.02 -0.05 -0.00 -0.00 0.00 0.01 -0.01 0.01 9 7 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 0.03 -0.03 0.00 -0.00 0.00 12 6 -0.00 -0.00 0.01 0.09 0.03 -0.04 -0.02 0.00 0.01 13 6 -0.01 0.02 -0.01 -0.02 -0.02 0.05 -0.01 -0.01 0.04 14 6 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 15 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.02 -0.03 16 6 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.01 -0.01 17 6 -0.03 0.02 -0.03 -0.00 -0.00 0.00 -0.01 0.00 0.00 18 6 0.01 -0.04 0.12 0.00 0.00 -0.01 0.01 -0.00 -0.00 19 6 -0.02 0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.06 -0.01 -0.13 -0.00 0.00 0.00 -0.00 0.00 0.00 21 6 -0.14 0.08 -0.11 0.00 -0.00 0.00 0.00 -0.00 -0.00 22 6 0.08 -0.06 0.14 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 0.09 -0.03 -0.10 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 -0.12 0.07 -0.08 0.00 -0.00 0.00 0.00 -0.00 -0.00 25 6 0.09 -0.06 0.12 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 6 0.03 -0.01 -0.03 0.07 -0.01 -0.07 0.03 -0.00 -0.04 27 6 -0.03 0.02 0.00 -0.05 0.03 -0.01 -0.02 0.01 -0.00 28 6 0.00 -0.02 0.04 -0.01 -0.03 0.08 -0.01 -0.01 0.04 29 6 0.03 -0.01 -0.02 0.04 -0.01 -0.04 0.02 -0.00 -0.02 30 6 -0.02 0.01 0.00 -0.03 0.02 0.00 -0.02 0.01 0.01 31 6 -0.00 -0.01 0.03 -0.00 -0.01 0.04 -0.00 -0.01 0.02 32 1 -0.00 -0.01 0.01 0.01 0.04 -0.03 -0.00 0.00 -0.00 33 1 0.01 0.01 -0.00 -0.06 -0.02 -0.02 -0.00 -0.00 0.00 34 1 0.15 -0.07 -0.00 -0.23 0.10 0.00 -0.15 0.08 0.01 35 1 0.02 0.03 0.01 -0.01 -0.01 0.01 -0.03 0.02 0.09 36 1 0.12 -0.04 0.05 -0.01 0.00 0.00 0.01 -0.00 0.01 37 1 0.04 -0.08 0.50 -0.00 0.00 -0.02 0.00 -0.00 0.00 38 1 -0.31 0.14 0.11 0.00 -0.00 -0.00 0.01 -0.00 0.00 39 1 0.03 -0.07 0.46 -0.00 0.00 -0.01 0.00 -0.00 0.00 40 1 -0.33 0.15 0.08 0.01 -0.01 -0.00 0.01 -0.01 0.00 41 1 0.00 0.02 -0.06 -0.02 0.04 -0.06 -0.01 0.02 -0.02 42 1 -0.08 0.06 -0.02 -0.15 0.10 -0.03 -0.06 0.04 -0.02 43 1 -0.01 0.02 -0.04 -0.02 0.02 -0.03 -0.00 0.01 -0.02 44 1 0.00 -0.02 -0.05 -0.36 -0.27 0.54 0.08 0.06 -0.14 45 1 0.04 0.01 0.01 -0.54 0.23 -0.06 0.13 -0.12 -0.01 46 1 0.00 0.01 0.02 0.01 0.01 -0.04 -0.24 -0.32 -0.08 47 1 -0.01 0.01 -0.02 -0.01 0.01 0.00 0.30 -0.30 0.51 48 1 -0.03 -0.00 0.00 0.03 -0.02 -0.00 0.42 0.31 0.07 109 110 111 A A A Frequencies -- 1507.6318 1512.4820 1523.3144 Red. masses -- 1.3510 1.1871 3.4797 Frc consts -- 1.8092 1.6000 4.7574 IR Inten -- 28.6682 65.7062 69.6479 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 8 -0.02 -0.00 0.02 -0.01 -0.00 0.02 0.01 0.00 -0.02 5 7 0.01 -0.01 0.00 0.02 0.02 -0.01 0.14 0.23 -0.15 6 7 -0.01 -0.01 -0.00 -0.01 -0.01 0.01 -0.09 -0.11 0.06 7 7 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.07 -0.01 -0.03 8 7 0.01 0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.01 0.01 -0.01 0.01 0.01 -0.01 0.08 0.11 -0.07 11 6 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.02 -0.15 0.13 12 6 0.03 -0.00 -0.01 0.01 -0.01 -0.00 -0.02 -0.06 0.03 13 6 0.01 0.02 -0.07 0.01 0.02 -0.05 -0.01 -0.03 0.05 14 6 0.01 0.00 -0.02 -0.03 -0.02 0.02 0.01 0.01 -0.01 15 6 0.02 0.02 -0.03 -0.04 -0.01 0.01 0.01 0.00 0.00 16 6 -0.02 -0.00 0.01 0.01 -0.01 0.01 -0.00 0.01 -0.01 17 6 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 18 6 -0.00 -0.00 0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.01 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 26 6 -0.05 0.00 0.07 -0.03 0.00 0.04 0.02 -0.01 -0.02 27 6 0.03 -0.02 0.00 0.02 -0.01 0.00 -0.01 0.01 -0.01 28 6 0.01 0.02 -0.07 0.01 0.01 -0.04 -0.01 -0.00 0.03 29 6 -0.04 0.01 0.04 -0.02 0.01 0.02 0.01 -0.01 -0.00 30 6 0.03 -0.01 -0.02 0.02 -0.01 -0.01 0.00 0.00 -0.01 31 6 -0.00 0.01 -0.03 0.00 0.00 -0.02 -0.01 0.00 0.01 32 1 0.00 -0.01 0.01 -0.00 -0.03 0.03 -0.04 -0.25 0.23 33 1 0.01 0.01 -0.01 0.03 0.02 0.00 0.27 0.11 0.06 34 1 0.33 -0.16 -0.01 0.24 -0.11 -0.01 -0.23 0.10 0.00 35 1 -0.00 0.03 0.07 0.07 0.10 -0.05 -0.05 -0.06 0.03 36 1 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 37 1 0.00 -0.00 0.02 -0.00 -0.00 0.01 0.00 -0.00 0.00 38 1 0.00 -0.00 0.01 -0.01 0.00 0.00 0.01 -0.00 0.00 39 1 0.00 -0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 40 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 41 1 0.02 -0.03 0.04 0.01 -0.02 0.01 -0.03 0.01 0.02 42 1 0.10 -0.07 0.03 0.05 -0.04 0.01 -0.05 0.03 0.00 43 1 -0.00 -0.02 0.05 0.00 -0.01 0.02 -0.02 0.00 0.02 44 1 -0.18 -0.15 0.28 -0.09 -0.07 0.16 0.05 0.12 0.24 45 1 -0.27 0.24 0.02 -0.18 0.12 0.01 -0.57 -0.25 -0.11 46 1 -0.26 -0.28 0.34 0.17 0.13 -0.51 -0.02 -0.01 0.09 47 1 0.23 -0.28 0.09 -0.09 0.18 0.32 0.01 -0.03 -0.09 48 1 -0.17 0.30 0.07 0.57 -0.14 -0.03 -0.12 0.00 0.00 112 113 114 A A A Frequencies -- 1546.7053 1555.3695 1584.1242 Red. masses -- 3.4957 3.6293 5.5227 Frc consts -- 4.9272 5.1730 8.1655 IR Inten -- 2.4248 298.5492 80.1108 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 2 9 -0.00 0.00 0.00 -0.04 0.02 0.02 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.04 0.01 0.02 -0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 7 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.07 -0.04 0.07 0.00 0.00 -0.00 -0.22 0.11 -0.17 9 7 -0.02 0.01 -0.02 0.00 -0.00 0.00 -0.02 0.01 -0.01 10 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 13 6 -0.00 0.01 -0.02 0.03 -0.03 0.03 0.01 -0.01 0.03 14 6 0.01 -0.02 0.04 0.00 0.01 -0.01 -0.02 0.03 -0.07 15 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 16 6 -0.10 0.08 -0.15 -0.00 0.00 0.01 0.26 -0.18 0.30 17 6 -0.18 0.04 0.01 0.00 -0.00 -0.00 -0.03 0.01 -0.00 18 6 0.22 -0.06 0.00 -0.01 0.00 0.00 -0.00 0.03 -0.07 19 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 20 6 0.03 -0.03 0.05 -0.00 0.00 -0.00 0.11 -0.07 0.08 21 6 0.00 0.01 -0.11 -0.00 -0.00 0.00 0.01 0.00 -0.06 22 6 -0.09 0.04 0.02 0.00 -0.00 -0.00 -0.08 0.04 -0.01 23 6 0.07 -0.05 0.11 -0.00 0.00 -0.00 0.06 -0.04 0.13 24 6 0.03 -0.00 -0.11 -0.00 -0.00 0.00 -0.00 0.02 -0.16 25 6 -0.15 0.07 -0.00 0.01 -0.00 -0.00 -0.11 0.05 0.03 26 6 -0.01 0.00 0.00 -0.11 0.11 -0.12 -0.00 -0.00 -0.01 27 6 -0.00 -0.00 0.01 -0.06 -0.02 0.15 0.00 0.00 -0.00 28 6 0.01 -0.00 -0.01 0.16 -0.07 -0.08 0.00 -0.00 0.00 29 6 -0.00 0.00 -0.00 -0.07 0.07 -0.08 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.11 -0.02 0.21 -0.00 -0.00 0.00 31 6 0.01 -0.00 -0.00 0.20 -0.09 -0.07 -0.00 0.00 -0.00 32 1 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 33 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 -0.00 34 1 0.09 -0.04 0.00 0.02 -0.01 0.01 -0.09 0.06 -0.00 35 1 -0.01 -0.01 0.10 -0.07 -0.06 0.05 0.04 0.04 -0.26 36 1 0.14 -0.11 0.20 -0.00 0.00 -0.01 -0.08 0.02 -0.02 37 1 0.14 -0.11 0.30 -0.00 0.00 -0.01 0.11 -0.08 0.23 38 1 0.35 -0.18 0.10 -0.01 0.01 -0.00 0.29 -0.15 0.05 39 1 0.18 -0.13 0.31 -0.01 0.00 -0.01 0.17 -0.12 0.34 40 1 0.42 -0.21 0.09 -0.02 0.01 -0.00 0.32 -0.17 0.11 41 1 0.01 -0.00 -0.01 0.26 -0.00 -0.39 -0.00 -0.00 -0.00 42 1 0.01 -0.01 -0.00 0.34 -0.15 -0.13 0.00 -0.00 -0.00 43 1 0.01 0.00 -0.01 0.31 0.01 -0.51 0.00 -0.00 -0.01 44 1 -0.02 -0.02 0.02 0.00 0.04 0.10 0.02 0.02 -0.02 45 1 0.00 0.05 0.02 -0.09 -0.02 -0.02 0.01 -0.06 -0.02 46 1 0.04 0.04 -0.07 -0.01 -0.00 0.02 -0.03 -0.03 0.09 47 1 -0.04 0.05 -0.04 0.01 -0.01 0.01 0.03 -0.04 0.04 48 1 0.01 -0.09 -0.02 -0.00 0.03 0.01 -0.02 0.13 0.03 115 116 117 A A A Frequencies -- 1598.5681 1610.2865 1652.9089 Red. masses -- 4.4383 5.8599 7.4434 Frc consts -- 6.6824 8.9525 11.9817 IR Inten -- 100.3897 3.0321 0.6707 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.14 -0.09 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 7 -0.07 -0.11 0.07 -0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 -0.16 -0.12 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 0.00 -0.00 -0.11 0.06 -0.08 -0.08 0.03 -0.04 9 7 -0.00 0.00 -0.00 0.02 -0.01 0.02 0.01 -0.00 -0.00 10 6 0.14 0.23 -0.15 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 0.27 0.19 -0.04 0.00 0.00 -0.00 0.00 0.00 0.00 12 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 15 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 6 0.00 -0.00 0.00 0.10 -0.06 0.08 0.07 -0.04 0.05 17 6 0.00 -0.00 -0.00 -0.27 0.06 0.01 -0.11 0.02 0.02 18 6 -0.00 0.00 -0.00 0.38 -0.12 0.07 0.18 -0.04 -0.04 19 6 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.02 0.00 0.02 20 6 0.00 -0.00 0.00 -0.11 0.07 -0.18 -0.27 0.08 0.28 21 6 0.00 0.00 -0.00 -0.02 -0.01 0.15 0.07 -0.00 -0.23 22 6 -0.00 0.00 0.00 0.18 -0.08 -0.03 -0.20 0.08 0.10 23 6 0.00 -0.00 0.00 -0.16 0.08 0.01 0.20 -0.06 -0.28 24 6 -0.00 0.00 -0.00 0.06 -0.04 0.05 -0.05 -0.01 0.25 25 6 -0.00 0.00 0.00 -0.01 0.01 -0.02 0.20 -0.08 -0.12 26 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.08 -0.43 0.38 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.36 -0.41 0.20 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.01 -0.00 -0.00 0.03 -0.01 0.00 -0.00 0.00 -0.00 35 1 -0.00 -0.00 -0.01 0.02 0.02 -0.10 0.02 0.01 -0.07 36 1 -0.00 0.00 -0.00 0.16 -0.13 0.28 -0.01 -0.04 0.09 37 1 0.00 -0.00 0.01 -0.21 0.12 -0.37 0.21 -0.12 0.15 38 1 0.01 -0.00 0.00 -0.32 0.17 -0.13 0.20 -0.13 0.19 39 1 0.00 -0.00 0.01 -0.03 0.05 -0.24 -0.22 0.13 -0.23 40 1 0.00 -0.00 0.00 -0.12 0.06 -0.04 -0.21 0.13 -0.21 41 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 42 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.10 0.07 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.00 45 1 0.10 0.01 0.02 0.01 -0.01 -0.00 0.00 -0.01 -0.00 46 1 0.00 0.00 0.00 -0.01 -0.00 0.02 -0.00 -0.00 0.01 47 1 -0.00 0.00 0.01 0.01 -0.01 0.01 0.00 -0.00 0.00 48 1 0.00 0.00 -0.00 -0.00 0.03 0.01 -0.00 0.02 0.00 118 119 120 A A A Frequencies -- 1687.6181 1702.5426 1714.9713 Red. masses -- 7.7218 6.1202 8.2028 Frc consts -- 12.9574 10.4523 14.2144 IR Inten -- 11.7058 101.4103 3.2598 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 -0.02 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 3 9 0.03 -0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.02 4 8 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 13 6 0.04 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.04 14 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 -0.01 0.01 -0.02 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.04 -0.02 0.03 0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.15 0.09 -0.14 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 0.16 -0.11 0.25 -0.00 0.00 -0.00 22 6 -0.00 0.00 0.00 -0.24 0.13 -0.12 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.12 -0.07 0.12 -0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.15 0.10 -0.24 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.25 -0.14 0.12 -0.00 0.00 -0.00 26 6 -0.31 0.18 0.01 0.00 0.00 -0.00 0.03 0.07 -0.24 27 6 0.19 -0.07 -0.11 -0.00 -0.00 0.00 -0.13 -0.06 0.36 28 6 -0.27 0.18 -0.04 -0.00 0.00 -0.00 -0.02 0.14 -0.33 29 6 0.38 -0.22 -0.01 -0.00 -0.00 0.00 -0.01 -0.06 0.16 30 6 -0.20 0.09 0.08 0.00 0.00 -0.00 0.12 0.06 -0.34 31 6 0.21 -0.15 0.08 -0.00 -0.00 0.00 0.03 -0.15 0.35 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 34 1 0.08 -0.03 0.01 -0.00 0.00 -0.00 -0.04 0.02 -0.00 35 1 -0.03 -0.03 0.02 -0.00 -0.00 0.01 0.01 0.01 -0.02 36 1 -0.00 -0.00 0.00 0.02 -0.01 0.02 -0.00 -0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.04 0.06 -0.38 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 0.32 -0.15 -0.04 -0.00 0.00 0.00 39 1 -0.00 0.00 -0.00 0.03 -0.06 0.35 -0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.33 0.15 0.04 0.00 -0.00 -0.00 41 1 -0.01 -0.09 0.25 0.00 0.00 -0.00 0.27 -0.05 -0.29 42 1 -0.44 0.24 0.05 -0.00 -0.00 0.00 -0.04 -0.05 0.19 43 1 -0.07 0.11 -0.19 -0.00 0.00 0.00 -0.26 0.05 0.28 44 1 0.00 0.03 0.04 0.00 -0.00 -0.00 0.00 -0.01 -0.03 45 1 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.05 -0.01 46 1 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 48 1 0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2401.0398 3089.3843 3136.7071 Red. masses -- 12.6872 1.0352 1.0822 Frc consts -- 43.0939 5.8213 6.2733 IR Inten -- 184.4561 22.2005 0.5139 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 9 7 -0.40 0.24 -0.36 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.01 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.06 0.04 -0.02 15 6 -0.00 -0.00 0.00 -0.01 -0.04 -0.03 0.01 -0.00 0.00 16 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.54 -0.32 0.49 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 22 6 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.08 0.05 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 32 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 -0.00 0.00 0.00 0.01 -0.01 0.00 0.72 -0.53 0.20 36 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 38 1 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 41 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 43 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 44 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.20 0.16 -0.07 45 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.08 0.23 46 1 0.00 -0.00 0.00 -0.45 0.31 -0.09 -0.10 0.07 -0.02 47 1 -0.00 -0.00 -0.00 0.51 0.33 -0.11 -0.06 -0.04 0.02 48 1 -0.00 0.00 -0.00 0.00 -0.17 0.53 0.00 0.02 -0.05 124 125 126 A A A Frequencies -- 3140.2117 3169.2534 3180.1334 Red. masses -- 1.0632 1.1038 1.1041 Frc consts -- 6.1770 6.5323 6.5789 IR Inten -- 13.2076 28.2300 19.0604 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 6 0.05 -0.02 -0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 14 6 0.02 -0.02 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 15 6 -0.01 0.00 -0.00 -0.07 -0.04 0.05 -0.06 0.04 -0.05 16 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 28 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 30 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 32 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 34 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 -0.27 0.20 -0.08 0.05 -0.04 0.01 0.12 -0.09 0.03 36 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 39 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.49 0.39 -0.17 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.08 -0.21 0.63 0.00 0.00 -0.01 0.00 0.00 -0.01 46 1 0.04 -0.03 0.01 0.21 -0.16 0.05 0.63 -0.44 0.12 47 1 0.03 0.02 -0.01 0.62 0.42 -0.13 0.13 0.10 -0.04 48 1 -0.00 -0.01 0.02 -0.02 0.17 -0.56 -0.01 -0.17 0.56 127 128 129 A A A Frequencies -- 3201.1855 3233.0282 3239.1159 Red. masses -- 1.1081 1.0895 1.0908 Frc consts -- 6.6901 6.7098 6.7427 IR Inten -- 2.4156 5.5863 2.2867 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.04 0.05 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.06 0.03 0.03 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.01 0.00 -0.04 -0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 0.03 0.03 25 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.03 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 32 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 35 1 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.02 -0.01 0.03 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.71 -0.32 -0.32 -0.05 0.02 0.02 38 1 -0.00 -0.00 0.00 -0.09 -0.02 0.51 0.01 0.00 -0.05 39 1 0.00 -0.00 -0.00 0.06 -0.03 -0.03 0.77 -0.33 -0.33 40 1 -0.00 -0.00 0.00 -0.01 -0.00 0.03 -0.08 -0.01 0.41 41 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.54 -0.43 0.18 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.09 -0.21 0.66 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 47 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 130 131 132 A A A Frequencies -- 3246.5482 3248.1263 3255.8369 Red. masses -- 1.0903 1.0965 1.0952 Frc consts -- 6.7707 6.8158 6.8405 IR Inten -- 1.6079 4.3596 1.0681 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 21 6 -0.00 0.00 0.00 0.04 -0.02 -0.02 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 0.01 0.00 -0.07 -0.00 -0.00 0.01 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.01 -0.01 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.08 26 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 0.00 0.02 -0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.05 -0.04 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 -0.00 -0.00 0.00 0.01 0.01 -0.02 -0.00 -0.00 0.00 37 1 0.00 -0.00 -0.00 -0.44 0.20 0.19 0.05 -0.02 -0.02 38 1 0.00 0.00 -0.00 -0.15 -0.03 0.83 0.01 0.00 -0.08 39 1 0.00 -0.00 -0.00 -0.03 0.01 0.01 -0.36 0.15 0.15 40 1 -0.00 0.00 0.00 -0.02 -0.00 0.10 -0.16 -0.03 0.88 41 1 -0.02 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.06 -0.19 0.60 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 -0.56 0.44 -0.30 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 45 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 47 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 48 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 133 134 135 A A A Frequencies -- 3258.0712 3275.8779 3286.3552 Red. masses -- 1.0975 1.0920 1.0975 Frc consts -- 6.8639 6.9045 6.9839 IR Inten -- 0.1124 8.8995 6.0115 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.08 -0.01 -0.04 11 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 -0.00 0.00 0.00 -0.06 0.05 -0.04 -0.00 0.00 0.00 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 0.01 0.02 -0.07 0.00 0.00 -0.00 0.00 -0.00 -0.00 30 6 -0.04 0.03 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.87 0.05 0.45 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.11 -0.07 0.13 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 0.71 -0.57 0.40 0.00 -0.00 0.00 42 1 -0.08 -0.23 0.73 -0.00 -0.01 0.02 0.00 0.00 -0.00 43 1 0.46 -0.36 0.24 -0.02 0.01 -0.01 -0.00 0.00 -0.00 44 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 48 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 3297.1819 3305.5072 3604.8657 Red. masses -- 1.1012 1.0960 1.0671 Frc consts -- 7.0534 7.0557 8.1702 IR Inten -- 0.6942 11.0795 771.4123 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.03 -0.05 5 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.02 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.05 0.03 -0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.05 0.02 -0.07 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 30 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.16 -0.01 -0.08 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 1 0.59 -0.37 0.69 0.00 -0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.13 -0.47 0.87 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.50 -0.21 0.83 -0.00 0.00 0.00 37 1 0.00 -0.00 -0.00 -0.04 0.02 0.02 -0.00 0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 45 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 48 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7849.46707******************** X 0.08147 0.96450 -0.25121 Y -0.51127 0.25680 0.82015 Z 0.85555 0.06162 0.51404 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01103 0.00348 0.00314 Rotational constants (GHZ): 0.22992 0.07245 0.06549 Zero-point vibrational energy 953876.6 (Joules/Mol) 227.98197 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.01 35.94 43.30 49.16 53.31 (Kelvin) 69.91 88.77 100.28 112.76 134.76 157.21 205.99 224.21 234.54 254.47 276.13 295.55 320.74 329.22 370.72 398.52 419.35 427.63 434.55 464.33 497.39 553.50 570.51 580.22 589.36 601.30 636.91 676.62 695.19 702.99 780.90 791.72 829.68 833.03 836.26 853.27 882.80 926.09 936.68 950.67 960.52 980.24 1014.34 1029.07 1043.41 1065.26 1092.05 1120.54 1133.52 1137.91 1157.57 1163.36 1217.36 1252.50 1264.22 1279.09 1280.87 1301.89 1315.01 1323.12 1353.58 1385.56 1393.78 1423.69 1444.75 1447.12 1461.91 1488.98 1504.43 1507.13 1529.47 1554.35 1590.81 1620.70 1640.47 1659.45 1664.03 1684.74 1709.90 1742.91 1749.15 1761.91 1791.65 1800.59 1806.98 1823.90 1843.60 1909.72 1912.34 1930.11 1931.18 1937.04 1944.84 1981.86 1990.58 2022.76 2025.59 2051.30 2070.98 2102.78 2117.19 2142.58 2166.63 2169.15 2176.12 2191.71 2225.36 2237.83 2279.20 2299.98 2316.84 2378.17 2428.11 2449.58 2467.46 3454.56 4444.93 4513.02 4518.06 4559.85 4575.50 4605.79 4651.61 4660.37 4671.06 4673.33 4684.42 4687.64 4713.26 4728.33 4743.91 4755.89 5186.60 Zero-point correction= 0.363312 (Hartree/Particle) Thermal correction to Energy= 0.389461 Thermal correction to Enthalpy= 0.390405 Thermal correction to Gibbs Free Energy= 0.303661 Sum of electronic and zero-point Energies= -1794.414863 Sum of electronic and thermal Energies= -1794.388714 Sum of electronic and thermal Enthalpies= -1794.387770 Sum of electronic and thermal Free Energies= -1794.474514 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 244.390 100.091 182.567 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.931 Vibrational 242.613 94.129 101.522 Vibration 1 0.593 1.986 7.258 Vibration 2 0.593 1.985 6.193 Vibration 3 0.594 1.984 5.823 Vibration 4 0.594 1.983 5.571 Vibration 5 0.594 1.982 5.411 Vibration 6 0.595 1.978 4.874 Vibration 7 0.597 1.973 4.402 Vibration 8 0.598 1.969 4.162 Vibration 9 0.600 1.964 3.931 Vibration 10 0.603 1.954 3.582 Vibration 11 0.606 1.942 3.282 Vibration 12 0.616 1.910 2.761 Vibration 13 0.620 1.896 2.600 Vibration 14 0.623 1.888 2.515 Vibration 15 0.628 1.871 2.361 Vibration 16 0.634 1.851 2.209 Vibration 17 0.640 1.832 2.084 Vibration 18 0.649 1.806 1.935 Vibration 19 0.651 1.797 1.888 Vibration 20 0.667 1.750 1.678 Vibration 21 0.678 1.716 1.552 Vibration 22 0.687 1.690 1.465 Vibration 23 0.691 1.679 1.433 Vibration 24 0.694 1.670 1.406 Vibration 25 0.708 1.630 1.296 Vibration 26 0.724 1.584 1.186 Vibration 27 0.754 1.503 1.021 Vibration 28 0.763 1.478 0.976 Vibration 29 0.769 1.463 0.951 Vibration 30 0.774 1.449 0.928 Vibration 31 0.781 1.431 0.899 Vibration 32 0.802 1.377 0.818 Vibration 33 0.827 1.316 0.737 Vibration 34 0.839 1.287 0.702 Vibration 35 0.844 1.275 0.687 Vibration 36 0.898 1.156 0.559 Vibration 37 0.906 1.139 0.544 Vibration 38 0.933 1.082 0.492 Vibration 39 0.936 1.077 0.487 Vibration 40 0.938 1.072 0.483 Vibration 41 0.951 1.047 0.462 Vibration 42 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.211636-139 -139.674411 -321.612218 Total V=0 0.273870D+28 27.437544 63.177280 Vib (Bot) 0.224216-155 -155.649333 -358.395835 Vib (Bot) 1 0.141853D+02 1.151837 2.652203 Vib (Bot) 2 0.829126D+01 0.918620 2.115202 Vib (Bot) 3 0.687929D+01 0.837543 1.928515 Vib (Bot) 4 0.605806D+01 0.782334 1.801390 Vib (Bot) 5 0.558518D+01 0.747037 1.720117 Vib (Bot) 6 0.425491D+01 0.628890 1.448074 Vib (Bot) 7 0.334639D+01 0.524576 1.207882 Vib (Bot) 8 0.295921D+01 0.471176 1.084923 Vib (Bot) 9 0.262840D+01 0.419691 0.966375 Vib (Bot) 10 0.219377D+01 0.341192 0.785624 Vib (Bot) 11 0.187473D+01 0.272939 0.628465 Vib (Bot) 12 0.141903D+01 0.151991 0.349973 Vib (Bot) 13 0.129897D+01 0.113599 0.261571 Vib (Bot) 14 0.123901D+01 0.093073 0.214309 Vib (Bot) 15 0.113684D+01 0.055698 0.128250 Vib (Bot) 16 0.104209D+01 0.017907 0.041231 Vib (Bot) 17 0.968661D+00 -0.013828 -0.031840 Vib (Bot) 18 0.886228D+00 -0.052455 -0.120782 Vib (Bot) 19 0.861206D+00 -0.064893 -0.149421 Vib (Bot) 20 0.754674D+00 -0.122241 -0.281470 Vib (Bot) 21 0.695214D+00 -0.157882 -0.363536 Vib (Bot) 22 0.655587D+00 -0.183370 -0.422224 Vib (Bot) 23 0.640848D+00 -0.193245 -0.444962 Vib (Bot) 24 0.628940D+00 -0.201390 -0.463719 Vib (Bot) 25 0.581537D+00 -0.235423 -0.542081 Vib (Bot) 26 0.535173D+00 -0.271506 -0.625166 Vib (Bot) 27 0.468439D+00 -0.329347 -0.758348 Vib (Bot) 28 0.450635D+00 -0.346175 -0.797097 Vib (Bot) 29 0.440908D+00 -0.355652 -0.818919 Vib (Bot) 30 0.432031D+00 -0.364485 -0.839257 Vib (Bot) 31 0.420810D+00 -0.375914 -0.865574 Vib (Bot) 32 0.389682D+00 -0.409289 -0.942423 Vib (Bot) 33 0.358592D+00 -0.445400 -1.025571 Vib (Bot) 34 0.345194D+00 -0.461937 -1.063650 Vib (Bot) 35 0.339759D+00 -0.468829 -1.079519 Vib (Bot) 36 0.291148D+00 -0.535886 -1.233924 Vib (Bot) 37 0.285113D+00 -0.544983 -1.254869 Vib (Bot) 38 0.265134D+00 -0.576534 -1.327519 Vib (Bot) 39 0.263454D+00 -0.579296 -1.333878 Vib (Bot) 40 0.261849D+00 -0.581949 -1.339987 Vib (Bot) 41 0.253578D+00 -0.595888 -1.372084 Vib (Bot) 42 0.239957D+00 -0.619866 -1.427295 Vib (V=0) 0.290150D+12 11.462622 26.393663 Vib (V=0) 1 0.146941D+02 1.167142 2.687443 Vib (V=0) 2 0.880632D+01 0.944794 2.175470 Vib (V=0) 3 0.739743D+01 0.869081 2.001133 Vib (V=0) 4 0.657866D+01 0.818138 1.883831 Vib (V=0) 5 0.610752D+01 0.785865 1.809520 Vib (V=0) 6 0.478419D+01 0.679808 1.565316 Vib (V=0) 7 0.388354D+01 0.589227 1.356746 Vib (V=0) 8 0.350116D+01 0.544212 1.253093 Vib (V=0) 9 0.317553D+01 0.501817 1.155476 Vib (V=0) 10 0.275003D+01 0.439338 1.011613 Vib (V=0) 11 0.244026D+01 0.387436 0.892105 Vib (V=0) 12 0.200454D+01 0.302015 0.695415 Vib (V=0) 13 0.189188D+01 0.276893 0.637570 Vib (V=0) 14 0.183609D+01 0.263894 0.607638 Vib (V=0) 15 0.174193D+01 0.241031 0.554995 Vib (V=0) 16 0.165584D+01 0.219017 0.504306 Vib (V=0) 17 0.159009D+01 0.201423 0.463793 Vib (V=0) 18 0.151755D+01 0.181142 0.417094 Vib (V=0) 19 0.149583D+01 0.174882 0.402681 Vib (V=0) 20 0.140528D+01 0.147763 0.340237 Vib (V=0) 21 0.135634D+01 0.132369 0.304792 Vib (V=0) 22 0.132450D+01 0.122051 0.281032 Vib (V=0) 23 0.131283D+01 0.118207 0.272182 Vib (V=0) 24 0.130347D+01 0.115101 0.265031 Vib (V=0) 25 0.126693D+01 0.102753 0.236598 Vib (V=0) 26 0.123240D+01 0.090752 0.208963 Vib (V=0) 27 0.118515D+01 0.073775 0.169872 Vib (V=0) 28 0.117311D+01 0.069337 0.159655 Vib (V=0) 29 0.116663D+01 0.066934 0.154122 Vib (V=0) 30 0.116080D+01 0.064756 0.149106 Vib (V=0) 31 0.115351D+01 0.062023 0.142813 Vib (V=0) 32 0.113392D+01 0.054582 0.125679 Vib (V=0) 33 0.111530D+01 0.047390 0.109119 Vib (V=0) 34 0.110758D+01 0.044377 0.102181 Vib (V=0) 35 0.110451D+01 0.043171 0.099405 Vib (V=0) 36 0.107859D+01 0.032857 0.075655 Vib (V=0) 37 0.107558D+01 0.031642 0.072858 Vib (V=0) 38 0.106595D+01 0.027736 0.063864 Vib (V=0) 39 0.106516D+01 0.027416 0.063127 Vib (V=0) 40 0.106442D+01 0.027111 0.062426 Vib (V=0) 41 0.106063D+01 0.025562 0.058860 Vib (V=0) 42 0.105460D+01 0.023087 0.053160 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.262772D+08 7.419579 17.084211 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000016 0.000000691 0.000000246 2 9 0.000000336 0.000001107 0.000000657 3 9 -0.000000352 0.000000416 -0.000000066 4 8 -0.000000134 -0.000000013 -0.000000104 5 7 0.000000618 -0.000000136 0.000000371 6 7 0.000000816 -0.000000619 0.000000294 7 7 0.000000964 -0.000000522 0.000000494 8 7 -0.000000182 0.000000048 -0.000000163 9 7 -0.000000494 -0.000002091 -0.000001137 10 6 0.000000902 -0.000000740 0.000000258 11 6 0.000000979 -0.000000045 0.000000463 12 6 0.000000446 0.000000150 0.000000369 13 6 0.000000062 0.000000307 0.000000158 14 6 -0.000000172 0.000000655 0.000000170 15 6 -0.000000611 0.000000818 -0.000000069 16 6 -0.000000207 0.000000455 0.000000041 17 6 -0.000000078 0.000000250 0.000000032 18 6 -0.000000199 -0.000000098 -0.000000037 19 6 -0.000000355 -0.000001789 -0.000000895 20 6 -0.000000231 -0.000000503 -0.000000359 21 6 -0.000000095 -0.000000680 -0.000000333 22 6 -0.000000197 -0.000001077 -0.000000518 23 6 -0.000000391 -0.000001318 -0.000000762 24 6 -0.000000486 -0.000001161 -0.000000809 25 6 -0.000000428 -0.000000754 -0.000000561 26 6 0.000000024 0.000000564 0.000000221 27 6 -0.000000167 0.000000391 0.000000046 28 6 -0.000000182 0.000000584 0.000000112 29 6 -0.000000024 0.000000954 0.000000356 30 6 0.000000144 0.000001130 0.000000528 31 6 0.000000190 0.000000912 0.000000472 32 1 0.000000969 -0.000001129 0.000000194 33 1 0.000000921 0.000000194 0.000000688 34 1 -0.000000160 -0.000000139 -0.000000151 35 1 -0.000000008 0.000000929 0.000000355 36 1 -0.000000045 0.000000236 0.000000063 37 1 0.000000060 -0.000000506 -0.000000161 38 1 -0.000000057 -0.000001229 -0.000000515 39 1 -0.000000635 -0.000001350 -0.000000931 40 1 -0.000000524 -0.000000618 -0.000000581 41 1 -0.000000284 0.000000098 -0.000000143 42 1 -0.000000047 0.000001104 0.000000397 43 1 0.000000274 0.000001419 0.000000730 44 1 0.000000637 0.000000461 0.000000587 45 1 0.000000508 0.000000038 0.000000346 46 1 -0.000000751 0.000000555 -0.000000268 47 1 -0.000000739 0.000001037 -0.000000077 48 1 -0.000000632 0.000001011 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002091 RMS 0.000000613 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000101 RMS 0.000000016 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00214 0.00236 0.00258 0.00377 0.00420 Eigenvalues --- 0.00783 0.00897 0.01040 0.01574 0.01594 Eigenvalues --- 0.01671 0.01732 0.01796 0.01818 0.01910 Eigenvalues --- 0.01954 0.02088 0.02278 0.02316 0.02416 Eigenvalues --- 0.02443 0.02474 0.02522 0.02624 0.02633 Eigenvalues --- 0.02758 0.02864 0.02966 0.02976 0.03352 Eigenvalues --- 0.03820 0.03840 0.03989 0.04392 0.04451 Eigenvalues --- 0.04678 0.04703 0.04950 0.05022 0.05279 Eigenvalues --- 0.05534 0.05988 0.06505 0.06750 0.07528 Eigenvalues --- 0.07874 0.08202 0.08238 0.08634 0.09832 Eigenvalues --- 0.10386 0.10706 0.11368 0.11544 0.11619 Eigenvalues --- 0.11820 0.12165 0.12171 0.12199 0.12532 Eigenvalues --- 0.12985 0.14169 0.15074 0.15997 0.16276 Eigenvalues --- 0.17197 0.17645 0.17864 0.18241 0.18703 Eigenvalues --- 0.18784 0.19290 0.19434 0.19745 0.19855 Eigenvalues --- 0.20078 0.20361 0.20860 0.21024 0.22448 Eigenvalues --- 0.22855 0.23173 0.23375 0.24688 0.25040 Eigenvalues --- 0.25852 0.27389 0.27506 0.27902 0.29251 Eigenvalues --- 0.30173 0.30613 0.30834 0.31673 0.34340 Eigenvalues --- 0.34850 0.35048 0.35231 0.35301 0.35409 Eigenvalues --- 0.35592 0.35854 0.36318 0.36792 0.36937 Eigenvalues --- 0.37140 0.37182 0.37338 0.37396 0.37566 Eigenvalues --- 0.37836 0.37899 0.38127 0.38420 0.38637 Eigenvalues --- 0.39398 0.39919 0.41970 0.43095 0.43965 Eigenvalues --- 0.44011 0.44540 0.45087 0.46523 0.48009 Eigenvalues --- 0.48255 0.48407 0.48877 0.49187 0.50008 Eigenvalues --- 0.51250 0.51650 0.53440 0.54319 0.54791 Eigenvalues --- 0.59571 0.63106 1.30419 Angle between quadratic step and forces= 67.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27789 -0.00000 0.00000 -0.00000 -0.00000 3.27789 R2 3.24730 -0.00000 0.00000 0.00000 0.00000 3.24730 R3 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R4 2.54415 0.00000 0.00000 0.00000 0.00000 2.54415 R5 2.65924 -0.00000 0.00000 -0.00000 -0.00000 2.65924 R6 1.84678 0.00000 0.00000 0.00000 0.00000 1.84678 R7 2.55584 0.00000 0.00000 0.00000 0.00000 2.55584 R8 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R9 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R10 2.48977 -0.00000 0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R13 2.45788 0.00000 0.00000 0.00000 0.00000 2.45788 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70982 0.00000 0.00000 0.00000 0.00000 2.70982 R33 2.64393 0.00000 0.00000 -0.00000 -0.00000 2.64393 R34 2.64246 0.00000 0.00000 0.00000 0.00000 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0.00000 1.86281 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11318 0.00000 0.00000 0.00000 0.00000 2.11318 A5 2.25997 -0.00000 0.00000 -0.00000 -0.00000 2.25997 A6 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96045 0.00000 0.00000 -0.00000 -0.00000 1.96045 A9 2.00639 0.00000 0.00000 0.00000 0.00000 2.00639 A10 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 -0.00000 0.00000 0.00000 0.00000 2.15215 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.89735 -0.00000 0.00000 -0.00000 -0.00000 1.89735 A17 1.85714 -0.00000 0.00000 0.00000 0.00000 1.85714 A18 1.92679 -0.00000 0.00000 -0.00000 -0.00000 1.92679 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89647 0.00000 0.00000 -0.00000 -0.00000 1.89647 A21 1.91525 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01492 D103 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D105 -0.01164 -0.00000 0.00000 0.00000 0.00000 -0.01164 D106 3.12677 0.00000 0.00000 0.00000 0.00000 3.12677 D107 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D110 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D111 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D112 3.14118 0.00000 0.00000 -0.00000 -0.00000 3.14118 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D116 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.207577D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7346 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7184 -DE/DX = 0.0 ! ! R3 R(2,31) 1.357 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3463 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4072 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9773 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3525 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3436 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4492 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3175 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3584 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3195 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3007 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3817 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1574 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0811 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0804 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5517 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0897 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0893 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5632 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5255 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5352 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5069 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0917 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0913 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0918 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0912 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3636 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0793 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4736 -DE/DX = 0.0 ! ! R32 R(19,23) 1.434 -DE/DX = 0.0 ! ! R33 R(20,21) 1.3991 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3983 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3836 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0839 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3982 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0836 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3974 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3845 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0838 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0828 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3926 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3927 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3836 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0813 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3829 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3891 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0831 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3822 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0833 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.524 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.731 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.4193 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0764 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.4865 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.6461 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.4432 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3255 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.9579 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.7318 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.3089 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5334 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9432 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.521 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.7412 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.7102 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.4065 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.3969 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.7771 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6598 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7358 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.2669 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.1346 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.5412 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.6676 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.4623 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.5925 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.7367 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.8572 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.3256 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.945 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.3002 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.227 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.344 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7864 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6296 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6083 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.1795 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.635 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.7268 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.6167 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4782 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.8603 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.6495 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0325 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.541 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.4224 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.0337 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9788 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9874 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7551 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2077 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.0297 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7182 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2801 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9996 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9314 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0004 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.0679 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7271 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9832 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2893 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7418 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.395 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8617 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6651 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3393 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.99 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.8488 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7851 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3661 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.49 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8667 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6433 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1079 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3005 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5916 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1356 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.6076 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2568 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.0599 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6654 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2744 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9909 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0165 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.02 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.3876 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3915 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.4496 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.8068 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.9426 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.1952 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.0546 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.66 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.0866 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.5681 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.5389 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 1.9796 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.3515 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.9006 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 31.0376 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.9442 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -33.8037 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -150.6666 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0069 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5871 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0429 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6296 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.076 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.5346 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4254 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.7764 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7462 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.943 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.1029 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.2901 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.3242 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 174.9022 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.9106 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.4751 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.3326 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.8546 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.2403 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.4484 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.5846 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.9252 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.6858 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.2812 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.0594 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.7804 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.8134 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.8459 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.577 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.689 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.465 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.647 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.705 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.1831 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.5028 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.4839 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.7364 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.3397 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 54.6413 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.4211 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.4844 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.5345 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.2452 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 136.7473 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.0485 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -99.9018 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 78.3023 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 18.6763 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -163.1195 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7157 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.9705 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.0105 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2444 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 162.9517 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -17.1455 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.8305 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.0722 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3143 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.6931 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5894 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.4032 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4974 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0493 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4074 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.954 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3764 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8599 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.6279 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8555 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8249 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0242 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.34 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4607 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.996 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1903 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2034 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9909 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0159 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5604 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7892 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2446 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.1479 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8549 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0101 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.987 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.6668 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.1509 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8096 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0081 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9604 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0209 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.0425 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.9762 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9683 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0282 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0129 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9906 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0053 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9688 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9912 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0347 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8041 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0159 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2212 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9588 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.460105D+01 0.116947D+02 0.390094D+02 x -0.444941D+01 -0.113093D+02 -0.377237D+02 y 0.237427D+00 0.603478D+00 0.201299D+01 z -0.114719D+01 -0.291587D+01 -0.972630D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.351422D+03 0.520754D+02 0.579417D+02 aniso 0.256095D+03 0.379493D+02 0.422243D+02 xx 0.395715D+03 0.586390D+02 0.652446D+02 yx -0.675389D+02 -0.100082D+02 -0.111357D+02 yy 0.246117D+03 0.364708D+02 0.405793D+02 zx 0.375059D+02 0.555781D+01 0.618389D+01 zy -0.866409D+02 -0.128389D+02 -0.142852D+02 zz 0.412434D+03 0.611164D+02 0.680011D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -13.01248205 -15.37279891 3.07078359 9 -5.28524211 -20.52668183 3.36107059 9 1.93311029 -17.85419599 -3.38641245 8 -7.01759966 -16.39237409 -3.26695798 7 -7.92022252 -21.69619586 -3.36348710 7 -9.00493362 -21.32942634 -5.64848671 7 -6.10883849 -24.45192254 -5.85944800 7 -11.53685957 -14.51504936 -1.43837990 7 -19.79909374 -9.47688595 -12.12265473 6 -7.85969720 -23.01989051 -7.07317229 6 -6.20350223 -23.55914134 -3.53323142 6 -8.61022823 -20.15514435 -1.20746759 6 -6.97047795 -17.73554897 -0.97234989 6 -8.00557814 -16.04977885 1.22156708 6 -6.40687074 -13.65466902 1.57295985 6 -10.71297743 -15.31278363 0.73556128 6 -15.17881723 -14.24897379 0.92859552 6 -14.07723824 -13.91519563 -1.37687060 6 -18.83604985 -10.23049464 -10.30928103 6 -15.32354181 -12.98057987 -3.68499687 6 -17.95791762 -12.98683670 -3.90952987 6 -19.11768878 -12.08205728 -6.07105333 6 -17.64328314 -11.16370380 -8.06215553 6 -15.00975144 -11.16198238 -7.86704220 6 -13.86937956 -12.06530692 -5.69254948 6 -4.22731534 -18.46732035 -0.47277565 6 -2.33121513 -17.80831611 -2.17440084 6 0.14156549 -18.51734633 -1.70614915 6 0.84098071 -19.87669163 0.41339289 6 -1.03162683 -20.54628759 2.12670571 6 -3.50038606 -19.83632353 1.65422403 1 -8.30936427 -23.23757975 -9.05404703 1 -5.09933051 -24.19995146 -1.94001264 1 -8.69167807 -15.62383226 -3.39883471 1 -7.93845794 -17.16070850 2.95868049 1 -17.10315867 -13.86948618 1.48781892 1 -19.11939090 -13.73292040 -2.39639434 1 -21.15913779 -12.09771777 -6.23122191 1 -13.86945553 -10.44982665 -9.41201721 1 -11.82951894 -12.05340592 -5.53154286 1 -2.80026172 -16.74478438 -3.85486011 1 2.79918802 -20.39385646 0.70878532 1 -0.60354518 -21.60977265 3.82279136 1 -8.45257537 -21.29749820 0.49850134 1 -10.58437922 -19.63564459 -1.47210898 1 -6.35034232 -12.57148669 -0.18096500 1 -7.21113225 -12.46654798 3.05576469 1 -4.47545564 -14.13645809 2.11134461 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.460105D+01 0.116947D+02 0.390094D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.460105D+01 0.116947D+02 0.390094D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.351422D+03 0.520754D+02 0.579417D+02 aniso 0.256095D+03 0.379493D+02 0.422243D+02 xx 0.398207D+03 0.590081D+02 0.656554D+02 yx -0.586142D+02 -0.868573D+01 -0.966417D+01 yy 0.232647D+03 0.344747D+02 0.383583D+02 zx 0.433644D+02 0.642594D+01 0.714982D+01 zy -0.761967D+02 -0.112912D+02 -0.125631D+02 zz 0.423413D+03 0.627433D+02 0.698114D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RCAM-B3LYP\6-31G(d,p)\C22H17F2 N5O1S1\JACOL\14-Jan-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check G enChk RCAM-B3LYP/6-31G(d,p) Freq\\gaussian input\\0,1\S,-2.9780568674, 7.9264067229,6.673585935\F,-1.989414963,10.8191675295,2.8217099465\F,2 .3675699479,9.3762833723,-0.0548931676\O,1.0844810444,8.4184413528,4.4 698344656\N,1.1258736135,11.1974063056,5.0893069847\N,2.1430980008,10. 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PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 4 hours 37 minutes 33.3 seconds. Elapsed time: 0 days 1 hours 9 minutes 28.6 seconds. File lengths (MBytes): RWF= 1791 Int= 0 D2E= 0 Chk= 42 Scr= 1 Normal termination of Gaussian 16 at Sun Jan 14 14:22:13 2024.